From 45dd092ebd3f916bbbb2ad17475f80ad5480bd43 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Tue, 18 Feb 2025 16:40:48 -0500 Subject: [PATCH 1/5] match with qchem 1 --- EFP2.C | 2320 --------------------------------------------------- EFP2.h | 125 --- setup.sh | 2 +- src/efp.c | 51 +- src/efp.h | 25 +- src/parse.c | 3 +- src/pol.c | 3 + tests/tt.in | 12 + 8 files changed, 88 insertions(+), 2453 deletions(-) delete mode 100644 EFP2.C delete mode 100644 EFP2.h create mode 100644 tests/tt.in diff --git a/EFP2.C b/EFP2.C deleted file mode 100644 index a125ad56..00000000 --- a/EFP2.C +++ /dev/null @@ -1,2320 +0,0 @@ -#include -#include -#include -#include -#include - -#include -#include -#include -#include -#include -#include - -#include "EFP2.h" -#include "libefp/src/efp.h" - -struct user_data -{ - double *density_matrix; - double *qm_field_save; - INTEGER code; - size_t dm_size; -}; - -struct EFP2_impl -{ - double wf_dep_energy_gs; - double integral_ene; - double Escf; - double state_energy; - double *id_gs; - double *idt_gs; - double *qm_field_es; - struct user_data user_data; - struct efp *efp; - /* True if field due to EFP multipoles need to be (re)computed. */ - bool if_multipole_field; - /* True if field due to EFP induced dipoles need to be (re)computed. */ - bool if_pol_field; -}; - -static void libefp_error_log_cb(const char *msg) -{ - fprintf(stderr, "LIBEFP LOG: %s\n", msg); -} - -static void check_fail(enum efp_result res) -{ - if (res) { - fprintf(stderr, "LIBEFP: %s\n", efp_result_to_string(res)); - QCrash("LIBEFP ERROR"); - } -} - -static int string_compare(const void *a, const void *b) -{ - const char *s1 = *(const char *const *)a; - const char *s2 = *(const char *const *)b; - - return strcmp(s1, s2); -} - -// calculate electrostatic field from electrons in qm subsystem -static enum efp_result get_electron_density_field(size_t n_pt, - const double *xyz, double *field, void *user_data) -{ - if (!user_data) - return EFP_RESULT_FATAL; - - double *densityMatrix = ((struct user_data *)user_data)->density_matrix; - double *pef_ab = new double[n_pt*3]; - - memset(field, 0, n_pt*3*sizeof(double)); - memset(pef_ab, 0, n_pt*3*sizeof(double)); - - ShlPrs s2BraOrg(DEF_ID); - ShlPrs s2KetOrg = s2BraOrg; - ShlPrs s2Bra(s2BraOrg.code(), SHLPR_CFMM); - ShlPrs s2Ket(s2KetOrg.code(), SHLPR_CFMM); - - int n_pt_int = (int)n_pt; - AOints(pef_ab, NULL, NULL, NULL, densityMatrix, xyz, NULL, NULL, - &n_pt_int, 112, s2Bra, s2Ket); - - VRneg(pef_ab, 3*n_pt); - VRadd2(field, pef_ab, 3*n_pt); - - double *qm_field_save = ((struct user_data *)user_data)->qm_field_save; - - if (qm_field_save) - memcpy(qm_field_save, pef_ab, 3 * n_pt * sizeof(double)); - - delete[] pef_ab; - return EFP_RESULT_SUCCESS; -} - -static void euler_to_matrix(double a, double b, double c, GenMatrix &out) -{ - double sina = sin(a), cosa = cos(a); - double sinb = sin(b), cosb = cos(b); - double sinc = sin(c), cosc = cos(c); - - out(0, 0) = cosa * cosc - sina * cosb * sinc; - out(0, 1) = -cosa * sinc - sina * cosb * cosc; - out(0, 2) = sinb * sina; - out(1, 0) = sina * cosc + cosa * cosb * sinc; - out(1, 1) = -sina * sinc + cosa * cosb * cosc; - out(1, 2) = -sinb * cosa; - out(2, 0) = sinb * sinc; - out(2, 1) = sinb * cosc; - out(2, 2) = cosb; -} - -static void matrix_to_euler(const GenMatrix &rotmat, double *ea, double *eb, - double *ec) -{ - double a, b, c, sinb; - - b = acos(rotmat(2, 2)); - sinb = sqrt(1.0 - rotmat(2, 2) * rotmat(2, 2)); - - if (fabs(sinb) < 1.0e-7) { - a = atan2(-rotmat(0, 1), rotmat(0, 0)); - c = 0.0; - } - else { - a = atan2(rotmat(0, 2), -rotmat(1, 2)); - c = atan2(rotmat(2, 0), rotmat(2, 1)); - } - - *ea = a, *eb = b, *ec = c; -} - -static bool is_lib(const char *name) -{ - size_t len = strlen(name); - - return len > 2 && name[len - 2] == '_' && - (name[len - 1] == 'l' || name[len - 1] == 'L'); -} - -static size_t name_len(const char *name) -{ - return is_lib(name) ? strlen(name) - 2 : strlen(name); -} - -static void add_potentials(struct efp *efp, - const std::vector& fragname, const char *fraglib_path, - const char *userlib_path) -{ - size_t n_frags = fragname.size(); - const char **uniq = new const char*[n_frags]; - char path[256]; - - for (size_t i = 0; i < n_frags; i++) - uniq[i] = fragname[i].c_str(); - - qsort(uniq, n_frags, sizeof(char *), string_compare); - - size_t n_uniq = 1; - - for (size_t i = 1; i < n_frags; i++) { - if (strcmp(uniq[i - 1], uniq[i]) != 0) - uniq[n_uniq++] = uniq[i]; - } - - for (size_t i = 0; i < n_uniq; i++) { - const char *prefix = is_lib(uniq[i]) ? - fraglib_path : userlib_path; - strcat(strncat(strcat(strcpy(path, prefix), "/"), uniq[i], - name_len(uniq[i])), ".efp"); - check_fail(efp_add_potential(efp, path)); - } - - delete[] uniq; -} - -static void load_topology(struct efp *efp, const char *path) -{ - FILE *fp; - int i, j; - - if ((fp = fopen(path, "r")) == NULL) - return; - - while (fscanf(fp, "%*s %*s %d %d\n", &i, &j) == 2) - check_fail(efp_skip_fragments(efp, i, j, true)); - - fclose(fp); -} - -static void set_rem_defaults() -{ - if (RemUninitialized(REM_EFP_ELEC)) - rem_write(1, REM_EFP_ELEC); - if (RemUninitialized(REM_EFP_POL)) - rem_write(1, REM_EFP_POL); - if (RemUninitialized(REM_EFP_DISP)) - rem_write(1, REM_EFP_DISP); - if (RemUninitialized(REM_EFP_EXREP)) - rem_write(1, REM_EFP_EXREP); - if (RemUninitialized(REM_EFP_QM_ELEC)) - rem_write(1, REM_EFP_QM_ELEC); - if (RemUninitialized(REM_EFP_QM_POL)) - rem_write(1, REM_EFP_QM_POL); - if (RemUninitialized(REM_EFP_QM_DISP)) - rem_write(0, REM_EFP_QM_DISP); - if (RemUninitialized(REM_EFP_QM_EXREP)) - rem_write(0, REM_EFP_QM_EXREP); - if (RemUninitialized(REM_EFP_ELEC_DAMP)) - rem_write(2, REM_EFP_ELEC_DAMP); - if (RemUninitialized(REM_EFP_POL_DAMP)) - rem_write(1, REM_EFP_POL_DAMP); - if (RemUninitialized(REM_EFP_DISP_DAMP)) - rem_write(2, REM_EFP_DISP_DAMP); - if (RemUninitialized(REM_EFP_QM_ELEC_DAMP)) - rem_write(0, REM_EFP_QM_ELEC_DAMP); - if (RemUninitialized(REM_EFP_QM_POL_DAMP)) - rem_write(0, REM_EFP_QM_POL_DAMP); - if (RemUninitialized(REM_EFP_QM_DISP_DAMP)) - rem_write(0, REM_EFP_QM_DISP_DAMP); - if (RemUninitialized(REM_EFP_QM_EXREP_DAMP)) - rem_write(0, REM_EFP_QM_EXREP_DAMP); - if (RemUninitialized(REM_EFP_DIRECT_POLARIZATION_DRIVER)) - rem_write(0, REM_EFP_DIRECT_POLARIZATION_DRIVER); - if (RemUninitialized(REM_EFP_ENABLE_LINKS)) - rem_write(0, REM_EFP_ENABLE_LINKS); - if (RemUninitialized(REM_EFP_COORD_XYZ)) - rem_write(0, REM_EFP_COORD_XYZ); - if (RemUninitialized(REM_EFP_PAIRWISE)) - rem_write(0, REM_EFP_PAIRWISE); - if (RemUninitialized(REM_EFP_ORDER)) - rem_write(2, REM_EFP_ORDER); -} - -EFP2::EFP2() -{ - impl_ = new EFP2_impl(); - std::memset(impl_, 0, sizeof(*impl_)); -} - -EFP2::~EFP2() -{ - if (impl_) { - efp_shutdown(impl_->efp); - delete[] impl_->id_gs; - delete[] impl_->idt_gs; - delete[] impl_->qm_field_es; - free(impl_->user_data.density_matrix); - } - delete impl_; -} - -void EFP2::init(InputSection& is) -{ - TokenList tl; - std::vector fragname; - std::vector coord; - double unitconv; - int ifrag; - - printf("\n\n%s\n\n", efp_banner()); - - set_rem_defaults(); - - ifrag = 0; - unitconv = rem_read(REM_INPUT_BOHR) ? 1.0 : ConvFac(ANGSTROMS_TO_BOHRS); - - try { - for (is >> tl; tl && tl[0] != "$end"; is >> tl) { - //treat lines starting with ! as comments - if (!tl.NTokens() || tl[0][0] == '!') - continue; - - if (rem_read(REM_EFP_COORD_XYZ) == 0) { - if (tl.NTokens() != 7 && tl.NTokens() != 4 && - !(tl.NTokens() == 1 && rem_read(REM_EFP_INPUT) == 1)) { - throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword"; - } - } - - fragname.push_back(std::string((const char *)tl[0])); - std::transform(fragname.back().begin(), - fragname.back().end(), - fragname.back().begin(), ::tolower); - - if (rem_read(REM_EFP_COORD_XYZ) != 0) { - for (int i = 0; i < 3; i++) { - is >> tl; - - if (tl.NTokens() != 4) - throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword"; - - coord.push_back(tl[1].GetDouble() * unitconv); - coord.push_back(tl[2].GetDouble() * unitconv); - coord.push_back(tl[3].GetDouble() * unitconv); - } - } else if (rem_read(REM_EFP_INPUT) < 0) { - coord.push_back(tl[1].GetDouble() * unitconv); - coord.push_back(tl[2].GetDouble() * unitconv); - coord.push_back(tl[3].GetDouble() * unitconv); - if (tl.NTokens() == 7) { - coord.push_back(tl[4].GetDouble()); - coord.push_back(tl[5].GetDouble()); - coord.push_back(tl[6].GetDouble()); - } else { - coord.push_back(0.0); - coord.push_back(0.0); - coord.push_back(0.0); - } - } else if (rem_read(REM_EFP_INPUT) == 1) { - double xyzabc_[6]; - FileMan(FM_READ, FILE_EFP_INPUT_DATA, FM_DP, 6, ifrag * 6, FM_BEG, xyzabc_); - coord.push_back(xyzabc_[0] * unitconv); - coord.push_back(xyzabc_[1] * unitconv); - coord.push_back(xyzabc_[2] * unitconv); - coord.push_back(xyzabc_[3]); - coord.push_back(xyzabc_[4]); - coord.push_back(xyzabc_[5]); - ifrag++; - } - else { - QCrash("All-atom input for EFP is not supported"); - } - } - } catch (char const *err) { - tl.Print("Problem with the input string: "); - std::cout << err << endl; - QCrash("Reading of EFP fragments failed due to an error in the input"); - } - - size_t n_frags = fragname.size(); - struct efp_opts opts; - efp_opts_default(&opts); - opts.disp_damp = EFP_DISP_DAMP_TT; - - switch (rem_read(REM_EFP_ELEC_DAMP)) { - case 0: - opts.elec_damp = EFP_ELEC_DAMP_OFF; - printf("EFP electrostatic damping is off\n"); - break; - case 1: - opts.elec_damp = EFP_ELEC_DAMP_OVERLAP; - printf("EFP electrostatic damping is overlap-based damping\n"); - break; - case 2: - opts.elec_damp = EFP_ELEC_DAMP_SCREEN; - printf("EFP electrostatic damping is screen-based damping\n"); - break; - default: - QCrash("unknown EFP_ELEC_DAMP value"); - } - - switch (rem_read(REM_EFP_DISP_DAMP)) { - case 0: - opts.disp_damp = EFP_DISP_DAMP_OFF; - printf("EFP dispersion damping is off\n"); - break; - case 1: - opts.disp_damp = EFP_DISP_DAMP_TT; - printf("EFP dispersion damping is Tang-Toennies damping\n"); - break; - case 2: - opts.disp_damp = EFP_DISP_DAMP_OVERLAP; - printf("EFP dispersion damping is overlap-based damping\n"); - break; - default: - QCrash("unknown EFP_DISP_DAMP value"); - } - - switch(rem_read(REM_EFP_POL_DAMP)) { - case 0: - opts.pol_damp = EFP_POL_DAMP_OFF; - printf("EFP polarization damping is off\n"); - break; - case 1: - opts.pol_damp = EFP_POL_DAMP_TT; - printf("EFP polarization damping is Tang-Toennies damping\n"); - break; - default: - QCrash("unknown EFP_POL_DAMP value"); - } - - if (rem_read(REM_EFP_ELEC)) opts.terms |= EFP_TERM_ELEC; - else opts.terms &= ~EFP_TERM_ELEC; - - if (rem_read(REM_EFP_POL)) opts.terms |= EFP_TERM_POL; - else opts.terms &= ~EFP_TERM_POL; - - if (rem_read(REM_EFP_DISP)) opts.terms |= EFP_TERM_DISP; - else opts.terms &= ~EFP_TERM_DISP; - - if (rem_read(REM_EFP_EXREP)) opts.terms |= EFP_TERM_XR; - else opts.terms &= ~EFP_TERM_XR; - - if (rem_read(REM_EFP_QM_ELEC)) opts.terms |= EFP_TERM_AI_ELEC; - else opts.terms &= ~EFP_TERM_AI_ELEC; - - if (rem_read(REM_EFP_QM_POL)) opts.terms |= EFP_TERM_AI_POL; - else opts.terms &= ~EFP_TERM_AI_POL; - - if (rem_read(REM_EFP_QM_DISP)) opts.terms |= EFP_TERM_AI_DISP; - else opts.terms &= ~EFP_TERM_AI_DISP; - - if (rem_read(REM_EFP_QM_EXREP)) opts.terms |= EFP_TERM_AI_XR; - else opts.terms &= ~EFP_TERM_AI_XR; - - if (rem_read(REM_EFP_DIRECT_POLARIZATION_DRIVER)) - opts.pol_driver = EFP_POL_DRIVER_DIRECT; - - if (rem_read(REM_EFP_FRAGMENTS_ONLY)) { - opts.terms &= ~EFP_TERM_AI_ELEC; - opts.terms &= ~EFP_TERM_AI_POL; - opts.terms &= ~EFP_TERM_AI_DISP; - opts.terms &= ~EFP_TERM_AI_XR; - } - - if (rem_read(REM_EFP_PAIRWISE)) { - opts.enable_pairwise = 1; - opts.ligand = -1; - } - - if (rem_read(REM_EFP_ORDER) == 1) { - opts.terms &= ~EFP_TERM_AI_POL; - opts.terms &= ~EFP_TERM_AI_DISP; - opts.terms &= ~EFP_TERM_AI_XR; - opts.terms &= ~EFP_TERM_POL; - opts.terms &= ~EFP_TERM_DISP; - opts.terms &= ~EFP_TERM_XR; - } - - if (rem_read(REM_EFP_ORDER) == 0) { - opts.terms &= ~EFP_TERM_AI_ELEC; - opts.terms &= ~EFP_TERM_AI_POL; - opts.terms &= ~EFP_TERM_AI_DISP; - opts.terms &= ~EFP_TERM_AI_XR; - opts.terms &= ~EFP_TERM_ELEC; - opts.terms &= ~EFP_TERM_POL; - opts.terms &= ~EFP_TERM_DISP; - opts.terms &= ~EFP_TERM_XR; - } - - const char userlib_path[] = "."; - char fraglib_path[256], *qcaux; - - if ((qcaux = getenv("QCAUX")) == NULL) - QCrash("Could not get location of the EFP library"); - - sprintf(fraglib_path, "%s/fraglib", qcaux); - - impl_->efp = efp_create(); - if (!impl_->efp) - QCrash("unable to create efp object"); - - efp_set_error_log(libefp_error_log_cb); - check_fail(efp_set_opts(impl_->efp, &opts)); - add_potentials(impl_->efp, fragname, fraglib_path, userlib_path); - - for (size_t i = 0; i < n_frags; i++) - check_fail(efp_add_fragment(impl_->efp, fragname[i].c_str())); - - check_fail(efp_set_electron_density_field_fn(impl_->efp, get_electron_density_field)); - check_fail(efp_prepare(impl_->efp)); - - if (rem_read(REM_EFP_ENABLE_LINKS)) - load_topology(impl_->efp, "efp-topology"); - - if (rem_read(REM_EFP_COORD_XYZ) == 0) - check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC, &coord.front())); - else - //check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_ATOMS, &coord.front())); - check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_POINTS, &coord.front())); - - size_t n_dip; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_dip)); - - impl_->id_gs = new double[n_dip * 3]; - impl_->idt_gs = new double[n_dip * 3]; - impl_->qm_field_es = new double[n_dip * 3]; - - impl_->if_multipole_field = true; - impl_->if_pol_field = true; - - printf("\n\nGEOMETRY OF EFP SUBSYSTEM\n\n"); - print_geometry(); -} - - -void EFP2::reorient_geometry() -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY)) - return; - - size_t n_frags; - std::vector coord; - GenMatrix qcorigin(3, 1); - GenMatrix qcrotmat(3, 3); - - check_fail(efp_get_frag_count(impl_->efp, &n_frags)); - - FileMan_Open_Read(FILE_NEW_GEOM_ORIGIN); - qcorigin.ReadFromDisk(FILE_NEW_GEOM_ORIGIN); - FileMan_Close(FILE_NEW_GEOM_ORIGIN); - - FileMan_Open_Read(FILE_ORIENT_MATRIX); - qcrotmat.ReadFromDisk(FILE_ORIENT_MATRIX); - FileMan_Close(FILE_ORIENT_MATRIX); - - coord.resize(6 * n_frags); - check_fail(efp_get_coordinates(impl_->efp, &coord.front())); - - for (size_t i = 0; i < n_frags; i++) { - GenMatrix pos(3, 1), posrot(3, 1); - - pos(0, 0) = coord[6 * i + 0] - qcorigin(0, 0); - pos(1, 0) = coord[6 * i + 1] - qcorigin(1, 0); - pos(2, 0) = coord[6 * i + 2] - qcorigin(2, 0); - - MatMult(posrot, qcrotmat, pos); - - coord[6 * i + 0] = posrot(0, 0); - coord[6 * i + 1] = posrot(1, 0); - coord[6 * i + 2] = posrot(2, 0); - - double a = coord[6 * i + 3]; - double b = coord[6 * i + 4]; - double c = coord[6 * i + 5]; - - GenMatrix rotmat(3, 3), prod(3, 3); - euler_to_matrix(a, b, c, rotmat); - MatMult(prod, qcrotmat, rotmat); - matrix_to_euler(prod, &a, &b, &c); - - coord[6 * i + 3] = a; - coord[6 * i + 4] = b; - coord[6 * i + 5] = c; - } - - check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC, - &coord.front())); - - rem_write(0, REM_ISYM_RQ); - rem_write(0, REM_CC_SYMMETRY); - rem_write(1, REM_SYM_IGNORE); - - printf("\n\nREORIENTED EFP GEOMETRY\n\n"); - print_geometry(); -} - -void EFP2::print_geometry() -{ - size_t n_frags; - check_fail(efp_get_frag_count(impl_->efp, &n_frags)); - - for (size_t i = 0; i < n_frags; i++) { - size_t nat; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - - struct efp_atom *atoms = new struct efp_atom[nat]; - check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); - - for (size_t j = 0; j < nat; j++) { - printf("%10s %10.5lf %10.5lf %10.5lf\n", atoms[j].label, - atoms[j].x / ConvFac(ANGSTROMS_TO_BOHRS), - atoms[j].y / ConvFac(ANGSTROMS_TO_BOHRS), - atoms[j].z / ConvFac(ANGSTROMS_TO_BOHRS)); - } - - delete[] atoms; - } - printf("\n\n"); -} - -bool EFP2::initialized() -{ - return impl_->efp != NULL; -} - -bool EFP2::get_if_multipole_field() { -// printf("\n mult_field %s", impl_->if_multipole_field ? "true":"false"); - return impl_->if_multipole_field; -} - -void EFP2::update_multipole_field() { - // printf("\n in update_multipole_field"); - // if (impl_->if_multipole_field) impl_->if_multipole_field = false; - // need to compute two times: why??? - static int counter = 0; - counter++; - if (counter > 1) impl_->if_multipole_field = false; -} - -bool EFP2::get_if_pol_field() { - // printf("\n pol_field %s", impl_->if_pol_field ? "true":"false"); - return impl_->if_pol_field; -} - -void EFP2::update_pol_field() { - // compute every other time - // printf("\n in update_pol_field"); - impl_->if_pol_field = !impl_->if_pol_field; -} - -double EFP2::get_excited_state_energy_correction(double *w, size_t n_elem, double Ecis) -{ - double energy = 0.0; - size_t size = n_elem * sizeof(double); - - impl_->user_data.qm_field_save = impl_->qm_field_es; - impl_->user_data.density_matrix = (double *)realloc(impl_->user_data.density_matrix, size); - memcpy(impl_->user_data.density_matrix, w, size); - - // calling it here before updating the induced dipoles - if (rem_read(REM_EFP_ORDER)!=0) - get_pairwise_energy(Ecis, 1); - - // do not bother about polarization correction for efp_order = 1 - if (rem_read(REM_EFP_ORDER)!=1) { - check_fail(efp_set_electron_density_field_user_data(impl_->efp, &impl_->user_data)); - check_fail(efp_get_wavefunction_dependent_energy_correction(impl_->efp, &energy)); - } - - /* - size_t n_dip; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_dip)); - - double *id = new double[3 * n_dip]; - double *idt = new double[3 * n_dip]; - double *did = new double[3 * n_dip]; - double *didt = new double[3 * n_dip]; - - check_fail(efp_get_induced_dipole_values(impl_->efp, id)); - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); - - VRsub(did, id, impl_->id_gs, n_dip * 3); - VRsub(didt, idt, impl_->idt_gs, n_dip * 3); - - // correction to CI energy: difference in CI/EOM and HF AI polarization energies - double dE_CI1 = energy - impl_->wf_dep_energy_gs; - // correction to CI energy: (ind_CI-ind_HF)*field_CI - double dE_CI2 = 0.0; - - for (size_t i = 0; i < n_dip; i++) { - dE_CI2 -= 0.5 * (did[3 * i + 0] + didt[3 * i + 0]) * impl_->qm_field_es[3 * i + 0]; - dE_CI2 -= 0.5 * (did[3 * i + 1] + didt[3 * i + 1]) * impl_->qm_field_es[3 * i + 1]; - dE_CI2 -= 0.5 * (did[3 * i + 2] + didt[3 * i + 2]) * impl_->qm_field_es[3 * i + 2]; - } - - delete[] id; - delete[] idt; - delete[] did; - delete[] didt; -*/ - // calling second time - beware - if (rem_read(REM_EFP_ORDER)!=0) { - //get_pairwise_energy(Ecis + energy, 1); - print_pairwise_energy(1); - } - - //return (dE_CI1 + dE_CI2); - return (energy); -} - -#include -#include -#include -#include -#include -#include -using libqints::qchem::aobasis; - -void EFP2::update_wf_qints(double *h, INTEGER code) -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0) - return; - threading_policy::enable_omp_only(); - libqints::dev_omp dev; - dev.init(1024); - dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; - - // Get sizes of all objects and initialize - size_t nbsf = aobasis.b1.get_nbsf(); - size_t n_mult = 0, n_frag = 0, n_atoms = 0, n_id = 0; - check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - for (size_t i = 0; i < n_frag; i++) - { - size_t nat; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - n_atoms += nat; - } - arma::vec mono; // monopole (used when damping is required) - arma::vec mono_screen; // damping parameters for all monopole - arma::mat mono_coord; // Cartesian coordinate of all monopole - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) - { - mono.set_size(n_mult); - mono_screen.set_size(n_mult); - mono_coord.set_size(3, n_mult); - } - - // Read and compute atoms - arma::mat vmul_atm(nbsf, nbsf, arma::fill::zeros); - { - std::vector vfm(n_atoms); - double *ai_screen_ptr = NULL; - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) ai_screen_ptr = mono_screen.memptr(); - arma::vec mom(n_atoms); - for (size_t i = 0, iatom = 0; i < n_frag; i++) - { - size_t nat, nfragmult; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - check_fail(efp_get_frag_multipole_count(impl_->efp, i, &nfragmult)); - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) - { - check_fail(efp_get_ai_screen(impl_->efp, i, ai_screen_ptr)); - ai_screen_ptr += nfragmult; - } - struct efp_atom *atoms = new struct efp_atom[nat]; - check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); - for (size_t j = 0; j < nat; j++, iatom++) - { - vfm[iatom].k = 0; - vfm[iatom].x = atoms[j].x; - vfm[iatom].y = atoms[j].y; - vfm[iatom].z = atoms[j].z; - mom(iatom) = atoms[j].znuc; - } - delete[] atoms; - } - ai_screen_ptr = NULL; - libqints::basis_1e1c_multipole bm(vfm); - vfm = std::vector(); - libaview::array_view av_vmul(vmul_atm.memptr(), vmul_atm.n_elem); - libaview::array_view av_mom(mom.memptr(), mom.n_elem); - libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); - } - // Read and compute induced dipoles - arma::mat vmul_id(nbsf, nbsf, arma::fill::zeros); - { - std::vector vfm(n_id); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - double *id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); - arma::vec mom(n_id * 4); - for (size_t i = 0, ifm = 0, imom = 0; i < n_id; i++, ifm++) - { - vfm[ifm].k = 1; - vfm[ifm].x = xyz_id[3 * i + 0]; - vfm[ifm].y = xyz_id[3 * i + 1]; - vfm[ifm].z = xyz_id[3 * i + 2]; - mom(imom++) = 0.0; // Zero charges - for (size_t j = 0, jj = i * 3; j < 3; j++, imom++, jj++) - mom(imom) = (id[jj] + idt[jj]) * 0.5; - } - delete[] id; - delete[] idt; - delete[] xyz_id; - libqints::basis_1e1c_multipole bm(vfm); - vfm = std::vector(); - libaview::array_view av_vmul(vmul_id.memptr(), vmul_id.n_elem); - libaview::array_view av_mom(mom.memptr(), mom.n_elem); - libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); - } - // Read and compute multipoles - arma::mat vmul_mult(nbsf, nbsf, arma::fill::zeros); - { - std::vector vfm(n_mult); - double *xyz_mult = new double[n_mult * 3]; - check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); - double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; - check_fail(efp_get_multipole_values(impl_->efp, mult)); - arma::vec mom_mult(n_mult * 20); - for (size_t i = 0, imom = 0, ifm = 0; i < n_mult; i++, ifm++) - { - vfm[ifm].k = 3; - vfm[ifm].x = xyz_mult[3 * i + 0]; - vfm[ifm].y = xyz_mult[3 * i + 1]; - vfm[ifm].z = xyz_mult[3 * i + 2]; - double *c_mult = mult + i * 20; - size_t jj = 0; - for (size_t j = 0; j < 4; j++, jj++, imom++) // monopole and dipole - mom_mult(imom) = c_mult[jj]; - // quadrupole (different ordering in qints) - mom_mult(imom++) = c_mult[4]; // xx - mom_mult(imom++) = c_mult[7]; // xy - mom_mult(imom++) = c_mult[8]; // xz - mom_mult(imom++) = c_mult[5]; // yy - mom_mult(imom++) = c_mult[9]; // yz - mom_mult(imom++) = c_mult[6]; // zz - // octupole (different ordering in qints) - mom_mult(imom++) = c_mult[10]; // xxx - mom_mult(imom++) = c_mult[13]; // xxy - mom_mult(imom++) = c_mult[14]; // xxz - mom_mult(imom++) = c_mult[15]; // xyy - mom_mult(imom++) = c_mult[19]; // xyz - mom_mult(imom++) = c_mult[17]; // xzz - mom_mult(imom++) = c_mult[11]; // yyy - mom_mult(imom++) = c_mult[16]; // yyz - mom_mult(imom++) = c_mult[18]; // yzz - mom_mult(imom++) = c_mult[12]; // zzz - - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) - { - mono(i) = mult[i * 20]; - mono_coord(0, i) = vfm[ifm].x; - mono_coord(1, i) = vfm[ifm].y; - mono_coord(2, i) = vfm[ifm].z; - } - } - delete[] mult; - delete[] xyz_mult; - libqints::basis_1e1c_multipole bm(vfm); - vfm = std::vector(); - libaview::array_view av_vmul(vmul_mult.memptr(), vmul_mult.n_elem); - libaview::array_view av_mom(mom_mult.memptr(), mom_mult.n_elem); - libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); - } - - // Call vmul - arma::mat vmul = vmul_atm + vmul_id + vmul_mult; - libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); - threading_policy::pop(); - - // Pack - INTEGER NB2 = rem_read(REM_NB2); - ShlPrs S2(code); - INTEGER NB2car = S2.getNB2car(); - arma::vec pkd_vmul(NB2car, arma::fill::zeros); - ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); - - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) - { - arma::vec Z(NB2car, arma::fill::zeros); - double *xyz_ptr = mono_coord.memptr(); - for (size_t j1 = 0; j1 < mono_screen.n_elem; j1++, xyz_ptr += 3) { - double damp = mono_screen(j1); - if (damp > 1.0e-6) { - MakeFld(Z.memptr(), xyz_ptr, 0, S2.code(), S2, damp); - for (int i = 0; i < NB2; i++) { - pkd_vmul(i) += Z(i) * mono(j1); - } - } - } - xyz_ptr = NULL; - } - - VRadd(h, h, pkd_vmul.memptr(), NB2); -} - -/* -void EFP2::update_mult_ints(double *h, INTEGER code) -{ - impl_->user_data.code = code; - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) - return; - printf("Compute multipole integrals \n"); - INTEGER NB2 = rem_read(REM_NB2); - - - threading_policy::enable_omp_only(); - libqints::dev_omp dev; - dev.init(1024); - threading_policy::pop(); - - if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0) - { - update_wf_qints(h, code); - return; - } - - size_t n_mult; - check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); - double *xyz_mult = new double[n_mult * 3]; - check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); - double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; - check_fail(efp_get_multipole_values(impl_->efp, mult)); - - // size_t n_frag; - // check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - size_t n_atoms = 0; - for (size_t i = 0; i < n_frag; i++) { - size_t nat; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - n_atoms += nat; - } - - double *z_ptr, *xyz_ptr, *ai_screen_ptr, *ai_screen_ptr2; - - INTEGER n_charges = n_atoms + n_mult; - double *z_c = new double[n_charges]; - double *xyz_c = new double[3 * n_charges]; - double *ai_screen = new double[n_charges]; - - memset(ai_screen, 0, n_charges * sizeof(double)); - - for (size_t i = 0; i < n_mult; i++) { - z_c[i] = mult[i * 20]; - xyz_c[3 * i + 0] = xyz_mult[3 * i + 0]; - xyz_c[3 * i + 1] = xyz_mult[3 * i + 1]; - xyz_c[3 * i + 2] = xyz_mult[3 * i + 2]; - } - - z_ptr = z_c + n_mult; - xyz_ptr = xyz_c + n_mult * 3; - ai_screen_ptr = ai_screen; - ai_screen_ptr2 = ai_screen + n_mult; - - for (size_t i = 0; i < n_frag; i++) { - size_t nat, nfragmult; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - - struct efp_atom *atoms = new struct efp_atom[nat]; - check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); - - check_fail(efp_get_frag_multipole_count(impl_->efp, i, - &nfragmult)); - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) { - check_fail(efp_get_ai_screen(impl_->efp, i, - ai_screen_ptr)); - } - - for (size_t j = 0; j < nat; j++) { - *z_ptr++ = atoms[j].znuc; - *xyz_ptr++ = atoms[j].x; - *xyz_ptr++ = atoms[j].y; - *xyz_ptr++ = atoms[j].z; - } - - ai_screen_ptr += nfragmult; - delete[] atoms; - } - - // charges - xyz_ptr = xyz_c; - for (size_t j1 = 0; j1 < n_charges; j1++, xyz_ptr += 3) { - double damp = ai_screen[j1]; - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0.0); - - for (int i = 0; i < NB2; i++) { - V[i] -= Z[i] * z_c[j1]; - } - - if (damp > 1.0e-6) { - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, damp); - for (int i = 0; i < NB2; i++) { - V[i] += Z[i] * z_c[j1]; - } - } - } - QFree(Z); - - // dipoles, quadrupoles, octupoles - LXmax = 3; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - //find quadrupoles indices in Z array - int nxx, nyy, nzz, nxy, nxz, nyz; - KonL2K(&nxx, 2, 0, 0); - KonL2K(&nyy, 0, 2, 0); - KonL2K(&nzz, 0, 0, 2); - KonL2K(&nxy, 1, 1, 0); - KonL2K(&nxz, 1, 0, 1); - KonL2K(&nyz, 0, 1, 1); - nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; - - //find ocupole indices in Z array - int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; - KonL2K(&nxxx, 3, 0, 0); - KonL2K(&nyyy, 0, 3, 0); - KonL2K(&nzzz, 0, 0, 3); - KonL2K(&nxxy, 2, 1, 0); - KonL2K(&nxxz, 2, 0, 1); - KonL2K(&nxyy, 1, 2, 0); - KonL2K(&nyyz, 0, 2, 1); - KonL2K(&nxzz, 1, 0, 2); - KonL2K(&nyzz, 0, 1, 2); - KonL2K(&nxyz, 1, 1, 1); - nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; - nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; - - z_ptr = mult, xyz_ptr = xyz_mult; - for (size_t i1 = 0; i1 < n_mult; i1++, z_ptr += 20, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= Z[i+1*NB2car]*z_ptr[1] + - Z[i+2*NB2car]*z_ptr[2] + - Z[i+3*NB2car]*z_ptr[3]; - //quadrupole - V[i] -= ( Z[i+nxx*NB2car]*z_ptr[4] - + Z[i+nyy*NB2car]*z_ptr[5] - + Z[i+nzz*NB2car]*z_ptr[6] - + 2*Z[i+nxy*NB2car]*z_ptr[7] - + 2*Z[i+nxz*NB2car]*z_ptr[8] - + 2*Z[i+nyz*NB2car]*z_ptr[9]) / 3.0; - //octupole - V[i] -= ( Z[i+nxxx*NB2car]*z_ptr[10] - + Z[i+nyyy*NB2car]*z_ptr[11] - + Z[i+nzzz*NB2car]*z_ptr[12] - + 3*Z[i+nxxy*NB2car]*z_ptr[13] - + 3*Z[i+nxxz*NB2car]*z_ptr[14] - + 3*Z[i+nxyy*NB2car]*z_ptr[15] - + 3*Z[i+nyyz*NB2car]*z_ptr[16] - + 3*Z[i+nxzz*NB2car]*z_ptr[17] - + 3*Z[i+nyzz*NB2car]*z_ptr[18] - + 6*Z[i+nxyz*NB2car]*z_ptr[19]) / 15.0; - } - } - VRadd(h, h, V, NB2); - - QFree(V); - QFree(Z); - - delete[] mult; - delete[] xyz_mult; - delete[] z_c; - delete[] xyz_c; - delete[] ai_screen; -} -*/ - -void EFP2::update_mult_ints(double *h, INTEGER code) -{ - impl_->user_data.code = code; // save code value for future use - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) - return; - printf(" Compute multipole integrals in update_mult_ints_new() \n"); - INTEGER NB2 = rem_read(REM_NB2); - - ShlPrs S2(code); - double *V, *Z0, *Z; - INTEGER K0, Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - //find quadrupoles indices in Z array - int nxx, nyy, nzz, nxy, nxz, nyz; - KonL2K(&nxx, 2, 0, 0); - KonL2K(&nyy, 0, 2, 0); - KonL2K(&nzz, 0, 0, 2); - KonL2K(&nxy, 1, 1, 0); - KonL2K(&nxz, 1, 0, 1); - KonL2K(&nyz, 0, 1, 1); - nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; - - //find ocupole indices in Z array - int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; - KonL2K(&nxxx, 3, 0, 0); - KonL2K(&nyyy, 0, 3, 0); - KonL2K(&nzzz, 0, 0, 3); - KonL2K(&nxxy, 2, 1, 0); - KonL2K(&nxxz, 2, 0, 1); - KonL2K(&nxyy, 1, 2, 0); - KonL2K(&nyyz, 0, 2, 1); - KonL2K(&nxzz, 1, 0, 2); - KonL2K(&nyzz, 0, 1, 2); - KonL2K(&nxyz, 1, 1, 1); - nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; - nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; - - // storage for rank=0 (charge) integrals - K0 = LFuncC(0, 0); - Z0 = QAllocDouble(K0 * NB2car); - - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - for (size_t i = 0; i < n_frag; i++) { - - size_t n_pt; - check_fail(efp_get_frag_multipole_count(impl_->efp, i, &n_pt)); - - // compute integrals based on the highest rank of multipoles in fragment: - // 0 - charge, 1 - dipole, 2 - quad, 3 - oct - size_t rank; - check_fail(efp_get_frag_rank(impl_->efp, i, &rank)); - Kmax = LFuncC(0, rank); - Z = QAllocDouble(Kmax * NB2car); - - for (size_t j = 0; j < n_pt; j++) { - - struct efp_mult_pt *pt; - check_fail(efp_get_frag_mult_pt(impl_->efp, i, j, pt)); - - double xyz[3] = {pt->x, pt->y, pt->z}; - - double qi; - // compute integrals with screened monopoles separately - if (pt->if_screen0) - qi = pt->znuc; - else - qi = pt->znuc + pt->monopole; - - // all multipoles - no screening - MakeFld(Z, xyz, rank, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - // charge-monopole - V[i] += Z[i] * qi; - //dipole - if (rank > 0) - V[i] -= Z[i + 1 * NB2car] * pt->dipole[0] + - Z[i + 2 * NB2car] * pt->dipole[1] + - Z[i + 3 * NB2car] * pt->dipole[2]; - //quadrupole - if (rank > 1) - V[i] -= (Z[i + nxx * NB2car] * pt->quadrupole[0] - + Z[i + nyy * NB2car] * pt->quadrupole[1] - + Z[i + nzz * NB2car] * pt->quadrupole[2] - + 2 * Z[i + nxy * NB2car] * pt->quadrupole[3] - + 2 * Z[i + nxz * NB2car] * pt->quadrupole[4] - + 2 * Z[i + nyz * NB2car] * pt->quadrupole[5]) / 3.0; - //octupole - if (rank > 2) - V[i] -= (Z[i + nxxx * NB2car] * pt->octupole[0] - + Z[i + nyyy * NB2car] * pt->octupole[1] - + Z[i + nzzz * NB2car] * pt->octupole[2] - + 3 * Z[i + nxxy * NB2car] * pt->octupole[3] - + 3 * Z[i + nxxz * NB2car] * pt->octupole[4] - + 3 * Z[i + nxyy * NB2car] * pt->octupole[5] - + 3 * Z[i + nyyz * NB2car] * pt->octupole[6] - + 3 * Z[i + nxzz * NB2car] * pt->octupole[7] - + 3 * Z[i + nyzz * NB2car] * pt->octupole[8] - + 6 * Z[i + nxyz * NB2car] * pt->octupole[9]) / 15.0; - } - - // second call for integrals - taking care of screened monopoles - if (pt->if_screen0) { - - double screen = pt->screen0; - double q_mon = pt->monopole; - - MakeFld(Z, xyz, 0, S2.code(), S2, screen); - for (int i = 0; i < NB2; i++) { - // charge-monopole - V[i] += Z[i] * q_mon; - } - } - } - QFree(Z); - } - - VRadd(h, h, V, NB2); - QFree(Z0); - QFree(V); -} - - -void EFP2::update_pol_ints(double *h, INTEGER code) -{ - impl_->user_data.code = code; - - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) - return; - printf("Compute polarization integrals \n"); - INTEGER NB2 = rem_read(REM_NB2); - - /* - threading_policy::enable_omp_only(); - libqints::dev_omp dev; - dev.init(1024); - threading_policy::pop(); - - if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0) - { - update_wf_qints(h, code); - return; - } -*/ - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - ShlPrs S2(code); - double *V, *Z; - INTEGER Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - // induced dipoles - size_t n_id; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - double *id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); - - Kmax = LFuncC(0, 1); - Z = QAllocDouble(Kmax * NB2car); - - double *xyz_ptr; - xyz_ptr = xyz_id; - for (size_t j1 = 0; j1 < n_id; j1++, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, 1, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= 0.5 * (Z[i+1*NB2car] * (id[j1 * 3 + 0] + - idt[j1 * 3 + 0]) + - Z[i+2*NB2car] * (id[j1 * 3 + 1] + - idt[j1 * 3 + 1]) + - Z[i+3*NB2car] * (id[j1 * 3 + 2] + - idt[j1 * 3 + 2])); - } - } - VRadd(h, h, V, NB2); - - QFree(V); - QFree(Z); - delete[] id; - delete[] idt; - delete[] xyz_id; -} - -/* -void EFP2::update_pol_ints(double *h, INTEGER code) -{ - impl_->user_data.code = code; - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) - return; - printf("Compute polarization integrals \n"); - INTEGER NB2 = rem_read(REM_NB2); - - - threading_policy::enable_omp_only(); - libqints::dev_omp dev; - dev.init(1024); - threading_policy::pop(); - - if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0) - { - update_wf_qints(h, code); - return; - } - - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - ShlPrs S2(code); - double *V, *Z; - INTEGER LXmax, Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - // induced dipoles - size_t n_id; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - double *id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); - - LXmax = 1; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - double *xyz_ptr; - xyz_ptr = xyz_id; - for (size_t j1 = 0; j1 < n_id; j1++, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= 0.5 * (Z[i+1*NB2car] * (id[j1 * 3 + 0] + - idt[j1 * 3 + 0]) + - Z[i+2*NB2car] * (id[j1 * 3 + 1] + - idt[j1 * 3 + 1]) + - Z[i+3*NB2car] * (id[j1 * 3 + 2] + - idt[j1 * 3 + 2])); - } - } - VRadd(h, h, V, NB2); - - QFree(V); - QFree(Z); - delete[] id; - delete[] idt; - delete[] xyz_id; -} -*/ - -/* -void EFP2::update_wf(double *h, INTEGER code) -{ - impl_->user_data.code = code; - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) - return; - printf("\n In update_wf() \n"); - - threading_policy::enable_omp_only(); - libqints::dev_omp dev; - dev.init(1024); - threading_policy::pop(); - INTEGER NB2 = rem_read(REM_NB2); - - if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0) - { - update_wf_qints(h, code); - return; - } - - size_t n_mult; - check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); - double *xyz_mult = new double[n_mult * 3]; - check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); - double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; - check_fail(efp_get_multipole_values(impl_->efp, mult)); - - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - size_t n_atoms = 0; - for (size_t i = 0; i < n_frag; i++) { - size_t nat; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - n_atoms += nat; - } - - double *z_ptr, *xyz_ptr, *ai_screen_ptr, *ai_screen_ptr2; - - INTEGER n_charges = n_atoms + n_mult; - double *z_c = new double[n_charges]; - double *xyz_c = new double[3 * n_charges]; - double *ai_screen = new double[n_charges]; - - memset(ai_screen, 0, n_charges * sizeof(double)); - - for (size_t i = 0; i < n_mult; i++) { - z_c[i] = mult[i * 20]; - xyz_c[3 * i + 0] = xyz_mult[3 * i + 0]; - xyz_c[3 * i + 1] = xyz_mult[3 * i + 1]; - xyz_c[3 * i + 2] = xyz_mult[3 * i + 2]; - } - - z_ptr = z_c + n_mult; - xyz_ptr = xyz_c + n_mult * 3; - ai_screen_ptr = ai_screen; - ai_screen_ptr2 = ai_screen + n_mult; - - for (size_t i = 0; i < n_frag; i++) { - size_t nat, nfragmult; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - - struct efp_atom *atoms = new struct efp_atom[nat]; - check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); - - check_fail(efp_get_frag_multipole_count(impl_->efp, i, - &nfragmult)); - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) { - check_fail(efp_get_ai_screen(impl_->efp, i, - ai_screen_ptr)); - } - - for (size_t j = 0; j < nat; j++) { - *z_ptr++ = atoms[j].znuc; - *xyz_ptr++ = atoms[j].x; - *xyz_ptr++ = atoms[j].y; - *xyz_ptr++ = atoms[j].z; - } - - ai_screen_ptr += nfragmult; - delete[] atoms; - } - - ShlPrs S2(code); - double *V, *Z; - INTEGER LXmax, Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - LXmax = 0; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - // charges - xyz_ptr = xyz_c; - for (size_t j1 = 0; j1 < n_charges; j1++, xyz_ptr += 3) { - double damp = ai_screen[j1]; - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0.0); - - for (int i = 0; i < NB2; i++) { - V[i] -= Z[i] * z_c[j1]; - } - - if (damp > 1.0e-6) { - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, damp); - for (int i = 0; i < NB2; i++) { - V[i] += Z[i] * z_c[j1]; - } - } - } - QFree(Z); - - // induced dipoles - size_t n_id; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - double *id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); - - LXmax = 1; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - xyz_ptr = xyz_id; - for (size_t j1 = 0; j1 < n_id; j1++, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= 0.5 * (Z[i+1*NB2car] * (id[j1 * 3 + 0] + - idt[j1 * 3 + 0]) + - Z[i+2*NB2car] * (id[j1 * 3 + 1] + - idt[j1 * 3 + 1]) + - Z[i+3*NB2car] * (id[j1 * 3 + 2] + - idt[j1 * 3 + 2])); - } - } - QFree(Z); - - // dipoles, quadrupoles, octupoles - LXmax = 3; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - //find quadrupoles indices in Z array - int nxx, nyy, nzz, nxy, nxz, nyz; - KonL2K(&nxx, 2, 0, 0); - KonL2K(&nyy, 0, 2, 0); - KonL2K(&nzz, 0, 0, 2); - KonL2K(&nxy, 1, 1, 0); - KonL2K(&nxz, 1, 0, 1); - KonL2K(&nyz, 0, 1, 1); - nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; - - //find ocupole indices in Z array - int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; - KonL2K(&nxxx, 3, 0, 0); - KonL2K(&nyyy, 0, 3, 0); - KonL2K(&nzzz, 0, 0, 3); - KonL2K(&nxxy, 2, 1, 0); - KonL2K(&nxxz, 2, 0, 1); - KonL2K(&nxyy, 1, 2, 0); - KonL2K(&nyyz, 0, 2, 1); - KonL2K(&nxzz, 1, 0, 2); - KonL2K(&nyzz, 0, 1, 2); - KonL2K(&nxyz, 1, 1, 1); - nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; - nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; - - z_ptr = mult, xyz_ptr = xyz_mult; - for (size_t i1 = 0; i1 < n_mult; i1++, z_ptr += 20, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= Z[i+1*NB2car]*z_ptr[1] + - Z[i+2*NB2car]*z_ptr[2] + - Z[i+3*NB2car]*z_ptr[3]; - //quadrupole - V[i] -= ( Z[i+nxx*NB2car]*z_ptr[4] - + Z[i+nyy*NB2car]*z_ptr[5] - + Z[i+nzz*NB2car]*z_ptr[6] - + 2*Z[i+nxy*NB2car]*z_ptr[7] - + 2*Z[i+nxz*NB2car]*z_ptr[8] - + 2*Z[i+nyz*NB2car]*z_ptr[9]) / 3.0; - //octupole - V[i] -= ( Z[i+nxxx*NB2car]*z_ptr[10] - + Z[i+nyyy*NB2car]*z_ptr[11] - + Z[i+nzzz*NB2car]*z_ptr[12] - + 3*Z[i+nxxy*NB2car]*z_ptr[13] - + 3*Z[i+nxxz*NB2car]*z_ptr[14] - + 3*Z[i+nxyy*NB2car]*z_ptr[15] - + 3*Z[i+nyyz*NB2car]*z_ptr[16] - + 3*Z[i+nxzz*NB2car]*z_ptr[17] - + 3*Z[i+nyzz*NB2car]*z_ptr[18] - + 6*Z[i+nxyz*NB2car]*z_ptr[19]) / 15.0; - } - } - VRadd(h, h, V, NB2); - - QFree(V); - QFree(Z); - - delete[] mult; - delete[] xyz_mult; - delete[] z_c; - delete[] xyz_c; - delete[] id; - delete[] idt; - delete[] xyz_id; - delete[] ai_screen; -} -*/ - -void EFP2::update_qm_atoms() -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0) - return; - - double *jA, *nucChg; - INTEGER *iAtNo, NAtoms; - - get_carts(NULL, &jA, &iAtNo, &NAtoms); - nucChg = effectiveNucCharges(); - - check_fail(efp_set_point_charges(impl_->efp, NAtoms, nucChg, jA)); -} - -inline static void dgemm_wrap(char transa, char transb, INTEGER m, INTEGER n, - INTEGER k, double alpha, const double *a, INTEGER lda, const double *b, - INTEGER ldb, double beta, double *c, INTEGER ldc) -{ - dgemm(&transa, &transb, &m, &n, &k, &alpha, (double *)a, &lda, - (double *)b, &ldb, &beta, c, &ldc); -} - -// converts dipole integrals from AO basis to MO basis -// only [act * virt] block of MOs is used -static void convert_dipole_ints(int n_basis, const double *dipole_ints_ao, - double *dipole_ints_mo) -{ - // MO coefficients - // coefficients for the first MO are first n_basis doubles, and so on - double *mo_c = (double *)calloc(n_basis * n_basis, sizeof(double)); - FileMan(FM_READ, FILE_MO_COEFS, FM_DP, n_basis * n_basis, 0, - FM_BEG, mo_c); - - double *tmp1 = (double *)malloc(n_basis * n_basis * sizeof(double)); - - for (int a = 0; a < 3; a++) { - dgemm_wrap('t', 'n', n_basis, n_basis, n_basis, 1.0, mo_c, - n_basis, dipole_ints_ao, n_basis, 0.0, tmp1, n_basis); - dgemm_wrap('n', 'n', n_basis, n_basis, n_basis, 1.0, tmp1, - n_basis, mo_c, n_basis, 0.0, dipole_ints_mo, n_basis); - dipole_ints_ao += n_basis * n_basis; - dipole_ints_mo += n_basis * n_basis; - } - - free(tmp1); - free(mo_c); -} - -// gets dipole integrals in AO basis -// dipole_ints_ao[3 * n_basis * n_basis] -static void get_dipole_ints_ao(size_t n_basis, double *dipole_ints_ao) -{ - int nb2 = rem_read(REM_NB2); - double *tmp = (double *)calloc(nb2, sizeof(double)); - - FileMan_Open_Read(FILE_MULT_MATRIX); - // x - FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, nb2, FM_BEG, tmp); - // vectorized matrix -> square matrix - ScaV2M(dipole_ints_ao, tmp, TRUE, TRUE); - - // y - FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, 2 * nb2, FM_BEG, tmp); - // vectorized matrix -> square matrix - ScaV2M(dipole_ints_ao + n_basis * n_basis, tmp, TRUE, TRUE); - - // z - FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, 3 * nb2, FM_BEG, tmp); - // vectorized matrix -> square matrix - ScaV2M(dipole_ints_ao + 2 * n_basis * n_basis, tmp, TRUE, TRUE); - - FileMan(FM_CLOSE,FILE_MULT_MATRIX,0,0,0,0,0); - free(tmp); -} - -static size_t get_num_core(void) -{ - INTEGER n_core_a = 0, n_core_b = 0; - ncoree(&n_core_a, &n_core_b); - return ((size_t)n_core_a); -} - -void EFP2::setup_aiefp_dispersion(void) -{ - double *oe, *dipint_ao, *dipint_mo; - size_t n_basis, n_core, n_act, n_vir; - - if (!rem_read(REM_EFP_QM_DISP)) - return; - - n_basis = (size_t)bSetMgr.crntShlsStats(STAT_NBASIS); - n_core = get_num_core(); - n_act = (size_t)rem_read(REM_NALPHA) - n_core; - n_vir = n_basis - (n_act + n_core); - - oe = (double *)calloc(n_basis, sizeof(double)); - FileMan(FM_READ, FILE_MO_COEFS, FM_DP, n_basis, 2 * n_basis * n_basis, - FM_BEG, oe); - - dipint_ao = (double *)calloc(3 * n_basis * n_basis, sizeof(double)); - get_dipole_ints_ao(n_basis, dipint_ao); - - dipint_mo = (double *)calloc(3 * n_basis * n_basis, sizeof(double)); - convert_dipole_ints(n_basis, dipint_ao, dipint_mo); - - check_fail(efp_set_orbital_energies(impl_->efp, n_core, n_act, - n_vir, oe)); - check_fail(efp_set_dipole_integrals(impl_->efp, n_core, n_act, - n_vir, dipint_mo)); - - free(oe); - free(dipint_ao); - free(dipint_mo); -} - -void EFP2::compute(int do_grad) -{ - check_fail(efp_compute(impl_->efp, do_grad)); -} - -double EFP2::get_wf_dependent_energy(double *w, double n_elem) -{ - double energy = 0.0; - if (rem_read(REM_EFP_ORDER) != 0) { - size_t size = n_elem * sizeof(double); - impl_->user_data.qm_field_save = NULL; - impl_->user_data.density_matrix = - (double *)realloc(impl_->user_data.density_matrix, size); - memcpy(impl_->user_data.density_matrix, w, size); - impl_->user_data.dm_size = n_elem; - check_fail(efp_set_electron_density_field_user_data(impl_->efp, - &impl_->user_data)); - check_fail(efp_get_wavefunction_dependent_energy(impl_->efp, &energy)); - check_fail(efp_get_induced_dipole_values(impl_->efp, impl_->id_gs)); - check_fail(efp_get_induced_dipole_conj_values(impl_->efp, - impl_->idt_gs)); - } - - impl_->wf_dep_energy_gs = energy; - - return energy; -} - -double EFP2::get_total_energy() -{ - struct efp_energy energy; - - check_fail(efp_get_energy(impl_->efp, &energy)); - - return energy.total; -} - -//void EFP2::get_pairwise_energy(double *densityMatrix, size_t n_elem, double *Escf) -void EFP2::get_pairwise_energy(double Estate, int if_excited) -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || !rem_read(REM_EFP_PAIRWISE) || rem_read(REM_EFP_ORDER) == 0) - return; - - INTEGER NB2 = rem_read(REM_NB2); - - double *densityMatrix2; - if (impl_->user_data.density_matrix != NULL) - densityMatrix2 = impl_->user_data.density_matrix; - else - printf("density matrix is empty"); - - if (if_excited == 0) { // ground state - impl_->Escf = Estate; - impl_->state_energy = Estate; - } - else // excited state - impl_->state_energy = impl_->Escf + Estate; - - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - struct efp_energy *pair_energies = new struct efp_energy[n_frag]; - check_fail(efp_get_pairwise_energy(impl_->efp, pair_energies)); - - // energy of QM-EFP integrals - double Eint = 0.0; - - INTEGER code = impl_->user_data.code; - ShlPrs S2(code); - double *V, *Z, *Z0; - INTEGER K0, Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - //VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - // charges - K0 = LFuncC(0, 0); - Z = QAllocDouble(K0 * NB2car); - - //find quadrupoles indices in Z array - int nxx, nyy, nzz, nxy, nxz, nyz; - KonL2K(&nxx, 2, 0, 0); - KonL2K(&nyy, 0, 2, 0); - KonL2K(&nzz, 0, 0, 2); - KonL2K(&nxy, 1, 1, 0); - KonL2K(&nxz, 1, 0, 1); - KonL2K(&nyz, 0, 1, 1); - nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; - - //find ocupole indices in Z array - int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; - KonL2K(&nxxx, 3, 0, 0); - KonL2K(&nyyy, 0, 3, 0); - KonL2K(&nzzz, 0, 0, 3); - KonL2K(&nxxy, 2, 1, 0); - KonL2K(&nxxz, 2, 0, 1); - KonL2K(&nxyy, 1, 2, 0); - KonL2K(&nyyz, 0, 2, 1); - KonL2K(&nxzz, 1, 0, 2); - KonL2K(&nyzz, 0, 1, 2); - KonL2K(&nxyz, 1, 1, 1); - nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; - nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; - - for (size_t i = 0; i < n_frag; i++) { - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - size_t n_pt; - check_fail(efp_get_frag_multipole_count(impl_->efp, i, &n_pt)); - - // compute integrals based on the highest rank of multipoles in fragment: - // 0 - charge, 1 - dipole, 2 - quad, 3 - oct - size_t rank; - check_fail(efp_get_frag_rank(impl_->efp, i, &rank)); - Kmax = LFuncC(0, rank); - Z = QAllocDouble(Kmax * NB2car); - - for (size_t j = 0; j < n_pt; j++) { - - struct efp_mult_pt *pt; - check_fail(efp_get_frag_mult_pt(impl_->efp, i, j, pt)); - - double xyz[3] = {pt->x, pt->y, pt->z}; - - double qi; - // compute integrals with screened monopoles separately - if (pt->if_screen0) - qi = pt->znuc; - else - qi = pt->znuc + pt->monopole; - - // all multipoles - no screening - MakeFld(Z, xyz, rank, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - // charge-monopole - V[i] += Z[i] * qi; - //dipole - if (rank > 0) - V[i] -= Z[i + 1 * NB2car] * pt->dipole[0] + - Z[i + 2 * NB2car] * pt->dipole[1] + - Z[i + 3 * NB2car] * pt->dipole[2]; - //quadrupole - if (rank > 1) - V[i] -= (Z[i + nxx * NB2car] * pt->quadrupole[0] - + Z[i + nyy * NB2car] * pt->quadrupole[1] - + Z[i + nzz * NB2car] * pt->quadrupole[2] - + 2 * Z[i + nxy * NB2car] * pt->quadrupole[3] - + 2 * Z[i + nxz * NB2car] * pt->quadrupole[4] - + 2 * Z[i + nyz * NB2car] * pt->quadrupole[5]) / 3.0; - //octupole - if (rank > 2) - V[i] -= (Z[i + nxxx * NB2car] * pt->octupole[0] - + Z[i + nyyy * NB2car] * pt->octupole[1] - + Z[i + nzzz * NB2car] * pt->octupole[2] - + 3 * Z[i + nxxy * NB2car] * pt->octupole[3] - + 3 * Z[i + nxxz * NB2car] * pt->octupole[4] - + 3 * Z[i + nxyy * NB2car] * pt->octupole[5] - + 3 * Z[i + nyyz * NB2car] * pt->octupole[6] - + 3 * Z[i + nxzz * NB2car] * pt->octupole[7] - + 3 * Z[i + nyzz * NB2car] * pt->octupole[8] - + 6 * Z[i + nxyz * NB2car] * pt->octupole[9]) / 15.0; - } - - // second call for integrals - taking care of screened monopoles - if (pt->if_screen0) { - - double screen = pt->screen0; - double q_mon = pt->monopole; - - MakeFld(Z, xyz, 0, S2.code(), S2, screen); - for (int i = 0; i < NB2; i++) { - // charge-monopole - V[i] += Z[i] * q_mon; - } - } - } - QFree(Z); - - /* - printf("\n V ints \n"); - for (int k= 0; k NB2 ? NB2car : NB2)); - VMtrace(&ene_tmp, densityMatrix2, V, TRUE); - //printf("elec pair_energy %lf\n",ene_tmp); - // efp_order = 1: is a purely electrostatic component - // efp_order = 2: includes electrostatics and solute polarization - // POTENTIAL BUG: maybe need to clean pair_energies properly... - pair_energies[fr_i].ai_electrostatic = ene_tmp; - Eint += ene_tmp; - } - QFree(Z0); - - // only do polarization integrals for efp_order = 2 - if (rem_read(REM_EFP_ORDER) == 2) { - // induced dipoles - size_t n_id; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - // Get induced dipoles from the ground state (aka old) - double *id = new double[n_id * 3]; - check_fail(efp_get_old_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_old_induced_dipole_conj_values(impl_->efp, idt)); - - Kmax = LFuncC(0, 1); - Z = QAllocDouble(Kmax * NB2car); - - xyz_ptr = xyz_id; - int dip_count = 0; - for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - size_t ndip; - check_fail(efp_get_frag_induced_dipole_count(impl_->efp, fr_i, &ndip)); - - for (size_t j1 = 0; j1 < ndip; j1++, xyz_ptr += 3) { - MakeFld(Z, xyz_ptr, 1, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= 0.5 * (Z[i + 1 * NB2car] * (id[(dip_count+j1) * 3 + 0] + idt[(dip_count+j1) * 3 + 0]) + - Z[i + 2 * NB2car] * (id[(dip_count+j1) * 3 + 1] + idt[(dip_count+j1) * 3 + 1]) + - Z[i + 3 * NB2car] * (id[(dip_count+j1) * 3 + 2] + idt[(dip_count+j1) * 3 + 2])); - } - } - dip_count += ndip; - - double ene_tmp = 0.0; - VMtrace(&ene_tmp, densityMatrix2, V, TRUE); - //printf("pol pair energy %lf\n", ene_tmp); - pair_energies[fr_i].ai_polarization = ene_tmp; - Eint += ene_tmp; - } - QFree(Z); - delete[] id; - delete[] idt; - delete[] xyz_id; - } - QFree(V); - check_fail(efp_set_pairwise_energy(impl_->efp, pair_energies)); - delete[] pair_energies; - - impl_->integral_ene = Eint; -} - -/* -void EFP2::get_pairwise_energy(double Estate, int if_excited) -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || !rem_read(REM_EFP_PAIRWISE) || rem_read(REM_EFP_ORDER) == 0) - return; - - INTEGER NB2 = rem_read(REM_NB2); - - double *densityMatrix2; - if (impl_->user_data.density_matrix != NULL) - densityMatrix2 = impl_->user_data.density_matrix; - else - printf("density matrix is empty"); - - if (if_excited == 0) { // ground state - impl_->Escf = Estate; - impl_->state_energy = Estate; - } - else // excited state - impl_->state_energy = impl_->Escf + Estate; - - size_t n_mult; - check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); - double *xyz_mult = new double[n_mult * 3]; - check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); - double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; - check_fail(efp_get_multipole_values(impl_->efp, mult)); - double *ai_screen = new double[n_mult]; - memset(ai_screen, 0, n_mult * sizeof(double)); - - size_t n_frag; - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - - size_t n_atoms = 0; - for (size_t i = 0; i < n_frag; i++) { - size_t nat; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - n_atoms += nat; - } - - double *z_atom = new double[n_atoms]; - double *xyz_atom = new double [n_atoms * 3]; - //double *ai_screen_ptr; - //ai_screen_ptr = ai_screen; - int nat_count = 0; - int screen_count = 0; - for (size_t i = 0; i < n_frag; i++) { - size_t nat, nfragmult; - check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); - check_fail(efp_get_frag_multipole_count(impl_->efp, i, &nfragmult)); - - struct efp_atom *atoms = new struct efp_atom[nat]; - check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); - - for (size_t j = 0; j < nat; j++) { - z_atom[j + nat_count] = atoms[j].znuc; - xyz_atom[j*3 + 0 + nat_count*3] = atoms[j].x; - xyz_atom[j*3 + 1 + nat_count*3] = atoms[j].y; - xyz_atom[j*3 + 2 + nat_count*3] = atoms[j].z; - } - - if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) { - check_fail(efp_get_ai_screen(impl_->efp, i, ai_screen + screen_count)); - } - //ai_screen_ptr += nfragmult; - nat_count += nat; - screen_count += nfragmult; - delete[] atoms; - } - - struct efp_energy *pair_energies = new struct efp_energy[n_frag]; - check_fail(efp_get_pairwise_energy(impl_->efp, pair_energies)); - - // energy of QM-EFP integrals - double Eint = 0.0; - - INTEGER code = impl_->user_data.code; - ShlPrs S2(code); - double *V, *Z, *Z3; - INTEGER LXmax, Kmax; - INTEGER NB2car = S2.getNB2car(); - V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); - //VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - - // charges - LXmax = 0; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - // multipoles up to octupoles - LXmax = 3; - Kmax = LFuncC(0, LXmax); - Z3 = QAllocDouble(Kmax * NB2car); - - //find quadrupoles indices in Z array - int nxx, nyy, nzz, nxy, nxz, nyz; - KonL2K(&nxx, 2, 0, 0); - KonL2K(&nyy, 0, 2, 0); - KonL2K(&nzz, 0, 0, 2); - KonL2K(&nxy, 1, 1, 0); - KonL2K(&nxz, 1, 0, 1); - KonL2K(&nyz, 0, 1, 1); - nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; - - //find ocupole indices in Z array - int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; - KonL2K(&nxxx, 3, 0, 0); - KonL2K(&nyyy, 0, 3, 0); - KonL2K(&nzzz, 0, 0, 3); - KonL2K(&nxxy, 2, 1, 0); - KonL2K(&nxxz, 2, 0, 1); - KonL2K(&nxyy, 1, 2, 0); - KonL2K(&nyyz, 0, 2, 1); - KonL2K(&nxzz, 1, 0, 2); - KonL2K(&nyzz, 0, 1, 2); - KonL2K(&nxyz, 1, 1, 1); - nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; - nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; - - double *xyz_ptr, *mxyz_ptr, *mult_ptr; - int ai_screen_count = 0, atom_count = 0; - xyz_ptr = xyz_atom; - mxyz_ptr = xyz_mult; - mult_ptr = mult; - for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - size_t nat, nfragmult; - check_fail(efp_get_frag_atom_count(impl_->efp, fr_i, &nat)); - check_fail(efp_get_frag_multipole_count(impl_->efp, fr_i, &nfragmult)); - - // charges - for (size_t j1 = 0; j1 < nat; j1++, xyz_ptr += 3) { - //that should only compute integrals for the first point - MakeFld(Z, xyz_ptr, 0, S2.code(), S2, 0.0); - for (int i = 0; i < NB2; i++) { - V[i] -= Z[i] * z_atom[atom_count + j1]; - } - } - atom_count += nat; - - for (size_t i1 = 0; i1 < nfragmult; i1++, mult_ptr += 20, mxyz_ptr += 3) { - // trying to skip integral computing if higher multipoles are not present... - size_t rank; - check_fail(efp_get_frag_mult_rank(impl_->efp, fr_i, i1, &rank)); - - // if higher multipoles are there - if (rank > 0) { - MakeFld(Z3, mxyz_ptr, 3, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - // charges - V[i] -= Z3[i] * mult_ptr[0]; - //dipole - V[i] -= Z3[i + 1 * NB2car] * mult_ptr[1] + - Z3[i + 2 * NB2car] * mult_ptr[2] + - Z3[i + 3 * NB2car] * mult_ptr[3]; - //quadrupole - V[i] -= (Z3[i + nxx * NB2car] * mult_ptr[4] - + Z3[i + nyy * NB2car] * mult_ptr[5] - + Z3[i + nzz * NB2car] * mult_ptr[6] - + 2 * Z3[i + nxy * NB2car] * mult_ptr[7] - + 2 * Z3[i + nxz * NB2car] * mult_ptr[8] - + 2 * Z3[i + nyz * NB2car] * mult_ptr[9]) / 3.0; - //octupole - V[i] -= (Z3[i + nxxx * NB2car] * mult_ptr[10] - + Z3[i + nyyy * NB2car] * mult_ptr[11] - + Z3[i + nzzz * NB2car] * mult_ptr[12] - + 3 * Z3[i + nxxy * NB2car] * mult_ptr[13] - + 3 * Z3[i + nxxz * NB2car] * mult_ptr[14] - + 3 * Z3[i + nxyy * NB2car] * mult_ptr[15] - + 3 * Z3[i + nyyz * NB2car] * mult_ptr[16] - + 3 * Z3[i + nxzz * NB2car] * mult_ptr[17] - + 3 * Z3[i + nyzz * NB2car] * mult_ptr[18] - + 6 * Z3[i + nxyz * NB2car] * mult_ptr[19]) / 15.0; - } - } - // only charges are there - else { - MakeFld(Z, mxyz_ptr, 0, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - // charges - V[i] -= Z[i] * mult_ptr[0]; - } - } - // charge damping - double damp = ai_screen[ai_screen_count + i1]; - if (damp > 1.0e-6) { - MakeFld(Z, mxyz_ptr, 0, S2.code(), S2, damp); - for (int i = 0; i < NB2; i++) { - V[i] += Z[i] * mult_ptr[0]; - } - } - } - ai_screen_count += nfragmult; - - /* - printf("\n V ints \n"); - for (int k= 0; k NB2 ? NB2car : NB2)); - VMtrace(&ene_tmp, densityMatrix2, V, TRUE); - //printf("elec pair_energy %lf\n",ene_tmp); - // efp_order = 1: is a purely electrostatic component - // efp_order = 2: includes electrostatics and solute polarization - // POTENTIAL BUG: maybe need to clean pair_energies properly... - pair_energies[fr_i].ai_electrostatic = ene_tmp; - Eint += ene_tmp; - } - QFree(Z); - QFree(Z3); - delete[] mult; - delete[] xyz_mult; - delete[] ai_screen; - - // only do polarization integrals for efp_order = 2 - if (rem_read(REM_EFP_ORDER) == 2) { - // induced dipoles - size_t n_id; - check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); - double *xyz_id = new double[n_id * 3]; - check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); - // Get induced dipoles from the ground state (aka old) - double *id = new double[n_id * 3]; - check_fail(efp_get_old_induced_dipole_values(impl_->efp, id)); - double *idt = new double[n_id * 3]; - check_fail(efp_get_old_induced_dipole_conj_values(impl_->efp, idt)); - - LXmax = 1; - Kmax = LFuncC(0, LXmax); - Z = QAllocDouble(Kmax * NB2car); - - xyz_ptr = xyz_id; - int dip_count = 0; - for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { - VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); - size_t ndip; - check_fail(efp_get_frag_induced_dipole_count(impl_->efp, fr_i, &ndip)); - - for (size_t j1 = 0; j1 < ndip; j1++, xyz_ptr += 3) { - MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0); - for (int i = 0; i < NB2; i++) { - //dipole - V[i] -= 0.5 * (Z[i + 1 * NB2car] * (id[(dip_count+j1) * 3 + 0] + idt[(dip_count+j1) * 3 + 0]) + - Z[i + 2 * NB2car] * (id[(dip_count+j1) * 3 + 1] + idt[(dip_count+j1) * 3 + 1]) + - Z[i + 3 * NB2car] * (id[(dip_count+j1) * 3 + 2] + idt[(dip_count+j1) * 3 + 2])); - } - } - dip_count += ndip; - - double ene_tmp = 0.0; - VMtrace(&ene_tmp, densityMatrix2, V, TRUE); - //printf("pol pair energy %lf\n", ene_tmp); - pair_energies[fr_i].ai_polarization = ene_tmp; - Eint += ene_tmp; - } - QFree(Z); - delete[] id; - delete[] idt; - delete[] xyz_id; - } - QFree(V); - check_fail(efp_set_pairwise_energy(impl_->efp, pair_energies)); - delete[] pair_energies; - - impl_->integral_ene = Eint; -} -*/ - - -void EFP2::print_energy() -{ - struct efp_energy energy; - check_fail(efp_get_energy(impl_->efp, &energy)); - - printf("\n\n EFP ENERGY COMPONENTS (ATOMIC UNITS)\n\n"); - printf("%35s %16.10lf\n", "ELECTROSTATIC ENERGY", energy.electrostatic); - printf("%35s %16.10lf\n", "POLARIZATION ENERGY", energy.polarization); - printf("%35s %16.10lf\n", "DISPERSION ENERGY", energy.dispersion); - printf("%35s %16.10lf\n", "EXCHANGE-REPULSION ENERGY", - energy.exchange_repulsion); - printf("%35s %16.10lf\n", "OVERLAP-BASED CHARGE PENETRATION", - energy.charge_penetration); - printf("\n"); - - if (!rem_read(REM_EFP_FRAGMENTS_ONLY)) { - printf("%35s %16.10lf\n", "QM-NUC/EFP ELECTROSTATIC ENERGY", - energy.electrostatic_point_charges); - printf("%35s %16.10lf\n", "QM/EFP DISPERSION ENERGY", - energy.ai_dispersion); - printf("%35s %16.10lf\n", "QM/EFP EXCHANGE-REPULSION ENERGY", - 0.0); - printf("\n"); - } - - printf("%35s %16.10lf\n", "TOTAL EFP ENERGY", energy.total); - - if (!rem_read(REM_EFP_FRAGMENTS_ONLY)) { - printf("%35s %16.10lf\n", "EFP CORRECTION TO SCF ENERGY", - energy.total - energy.polarization); - } - printf("\n\n"); - - print_pairwise_energy(0); -} - -void EFP2::print_pairwise_energy(int if_excited) -{ - if (rem_read(REM_EFP_FRAGMENTS_ONLY) || !rem_read(REM_EFP_PAIRWISE) || rem_read(REM_EFP_ORDER) == 0) - return; - - printf("\n ------ QM---EFP PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------------\n\n"); - size_t n_frags; - check_fail(efp_get_frag_count(impl_->efp, &n_frags)); - double coord[6 * n_frags]; - check_fail(efp_get_coordinates(impl_->efp, coord)); - - struct efp_energy *energies = new struct efp_energy[n_frags]; - check_fail(efp_get_pairwise_energy(impl_->efp, energies)); - - char frag_name[32]; - size_t frag_atoms; - double lattice_energy[6]; - for (size_t j=0; j<6; j++){ - lattice_energy[j]=0.0; - } - for (size_t i=0; i efp, i, sizeof(frag_name),frag_name)); - check_fail(efp_get_frag_atom_count(impl_->efp, i, &frag_atoms)); - - struct efp_atom atoms[frag_atoms]; - check_fail(efp_get_frag_atoms(impl_->efp, i, frag_atoms, atoms)); - - printf(" PAIRWISE ENERGY BETWEEN QM REGION AND FRAGMENT %zu (%s) \n", i, frag_name); - printf("fragment %s\n", frag_name); - for (size_t a = 0; a < frag_atoms; a++) { - double x = atoms[a].x / ConvFac(ANGSTROMS_TO_BOHRS); - double y = atoms[a].y / ConvFac(ANGSTROMS_TO_BOHRS); - double z = atoms[a].z / ConvFac(ANGSTROMS_TO_BOHRS); - printf(" %-16s %12.6lf %12.6lf %12.6lf\n", atoms[a].label, x, y, z); - } - printf("\n"); - - if (rem_read(REM_EFP_ORDER) == 1) { - printf("%56s %16.10lf\n", "ELEC ENERGY ", - energies[i].electrostatic + energies[i].ai_electrostatic); - } - if (rem_read(REM_EFP_ORDER) == 2) { - printf("%56s %16.10lf\n", "ELEC + SOLUTE POL ENERGY ", - energies[i].electrostatic + energies[i].ai_electrostatic); - if (if_excited == 0) { - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol", energies[i].polarization); - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY ", energies[i].ai_polarization); - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY TOTAL", energies[i].polarization + energies[i].ai_polarization); - energies[i].total = energies[i].electrostatic + energies[i].ai_electrostatic + - energies[i].polarization + energies[i].ai_polarization + energies[i].dispersion + - energies[i].exchange_repulsion + energies[i].charge_penetration; - printf("%56s %16.10lf\n", "PAIRWISE TOTAL ENERGY", energies[i].total); - } - else { - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol", energies[i].polarization); - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol_corr", energies[i].exs_polarization); - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY ", energies[i].ai_polarization); - printf("%56s %16.10lf\n", "SOLVENT POL ENERGY TOTAL (0 ORDER)", energies[i].polarization + energies[i].ai_polarization); - energies[i].total = energies[i].electrostatic + energies[i].ai_electrostatic + - energies[i].polarization + energies[i].ai_polarization + energies[i].dispersion + - energies[i].exchange_repulsion + energies[i].charge_penetration; - printf("%56s %16.10lf\n", "PAIRWISE TOTAL ENERGY", energies[i].total); - } - - } - printf("\n ------------------------------------------------------------------------\n"); - - lattice_energy[0] = lattice_energy[0] + energies[i].electrostatic + energies[i].ai_electrostatic; - lattice_energy[1] = lattice_energy[1] + energies[i].polarization; - lattice_energy[2] = lattice_energy[2] + energies[i].exs_polarization; - lattice_energy[3] = lattice_energy[3] + energies[i].ai_polarization; - lattice_energy[5] = lattice_energy[5] + energies[i].total; - } - //free(energies); - - if (rem_read(REM_EFP_ORDER) == 1) { - printf("\n%56s %16.10lf\n", "TOTAL QM-EFP ELECTROSTATIC ENERGY", lattice_energy[0]); - } - if (rem_read(REM_EFP_ORDER) == 2) { - printf(" TOTAL QM-EFP ENERGY COMPONENTS (ATOMIC UNITS)\n"); - printf("%56s %16.10lf\n", "QM-EFP ELEC + SOLUTE POL ENERGY ", lattice_energy[0]); - if (if_excited == 0) { - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol", lattice_energy[1]); - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY ", lattice_energy[3]); - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY TOTAL", lattice_energy[1] + lattice_energy[3]); - } - else { - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol", lattice_energy[1]); - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol_corr", lattice_energy[2]); - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY ", lattice_energy[3]); - printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY TOTAL (0 ORDER)", lattice_energy[1] + lattice_energy[3]); - } - printf("%56s %16.10lf\n", "QM-EFP TOTAL ENERGY", lattice_energy[5]); - } - printf("\n"); - - double Eefp; - struct efp_energy energy; - check_fail(efp_get_energy(impl_->efp, &energy)); - Eefp = energy.total; - - //check_fail(efp_get_wavefunction_dependent_energy(impl_->efp, &Epol)); - double Eqm = 0.0; - if (rem_read(REM_EFP_ORDER) == 1) { - Eqm = impl_->state_energy - Eefp; - printf("%56s %16.10lf\n", "NON-SEPARABLE TERM ", Eqm); - } - if (rem_read(REM_EFP_ORDER) == 2) { - Eqm = impl_->state_energy - impl_->integral_ene - Eefp; - printf("%56s %16.10lf\n", "NON-SEPARABLE TERM ", Eqm); - } - - printf("\n ------ QM---EFP PAIRWISE ENERGY ANALYSIS COMPLETED ---------------------\n\n"); -} - -void EFP2::get_qm_gradient(std::vector& grad) -{ - size_t n_atoms; - - check_fail(efp_get_point_charge_count(impl_->efp, &n_atoms)); - grad.resize(3 * n_atoms); - check_fail(efp_get_point_charge_gradient(impl_->efp, &grad.front())); -} - -void EFP2::get_gradient(std::vector& grad) -{ - size_t n_frag; - - check_fail(efp_get_frag_count(impl_->efp, &n_frag)); - grad.resize(6 * n_frag); - check_fail(efp_get_gradient(impl_->efp, &grad.front())); -} - -extern "C" void efpenergypol2(double *jPv, INTEGER *size, double *Ecis, double *energy) -{ - *energy = EFP2::instance().get_excited_state_energy_correction( - jPv, *size, *Ecis); -} diff --git a/EFP2.h b/EFP2.h deleted file mode 100644 index bd70fd24..00000000 --- a/EFP2.h +++ /dev/null @@ -1,125 +0,0 @@ -#ifndef EFP2_H_INCLUDED -#define EFP2_H_INCLUDED - -#include - -class EFP2_impl; -class InputSection; - -class EFP2 { -public: - /* Initialize EFP2 instance using user's input. */ - void init(InputSection &); - - /* Returns true if the current EFP2 instance was initialized. */ - bool initialized(); - - /* Returns if_multipole_field value. */ - bool get_if_multipole_field(); - - /* Returns updated if_multipole_field value. */ - void update_multipole_field(); - - /* Returns if_pol_field value. */ - bool get_if_pol_field(); - - /* Returns updated if_pol_field value. */ - void update_pol_field(); - - /* Reorient EFP fragments according to Q-Chem's orientation of - * ab initio subsystem. */ - void reorient_geometry(); - - /* Print geometry of EFP subsystem. */ - void print_geometry(); - - /* Setup all necessary stuff for AI/EFP dispersion computation - * if enabled */ - void setup_aiefp_dispersion(); - - /* Compute all EFP and the rest of QM/EFP interactions after - * the QM SCF has converged. - * \p do_grad - specifies whether to compute the gradient. - * If \p do_grad is not zero than the gradient will also be - * computed. */ - void compute(int do_grad); - - /* Update quantum mechanical Hamiltonian with the contributions - * from EFP multipoles and atoms using AOints. - * \p h - a Hamiltonian matrix. - * \p code - Q-Chem's ShlPrs code. */ - void update_mult_ints(double *h, INTEGER code); - - /* Update quantum mechanical Hamiltonian with the contributions - * from EFP induced diples using AOints. - * \p h - a Hamiltonian matrix. - * \p code - Q-Chem's ShlPrs code. */ - void update_pol_ints(double *h, INTEGER code); - - /* Update quantum mechanical Hamiltonian with the contributions - * from EFPs using AOints. - * \p h - a Hamiltonian matrix. - * \p code - Q-Chem's ShlPrs code. */ - // void update_wf(double *h, INTEGER code); - - /* Update quantum mechanical Hamiltonian with the contributions - * from EFPs using libqints. - * \p h - a Hamiltonian matrix. - * \p code - Q-Chem's ShlPrs code. */ - void update_wf_qints(double *h, INTEGER code); - - /* Update the positions of quantum nuclei for libefp. */ - void update_qm_atoms(); - - /* Returns the wavefunction dependent energy. - * \p w - is a density matrix. - * \p n - is a total number of elements in array \p w. */ - double get_wf_dependent_energy(double *w, double n); - - /* Returns the total EFP energy. */ - double get_total_energy(); - - /* Returns EFP correction to the energy of the excited state. - * \p w - is the density matrix of the excited state WF. - * \p n - is the total number of elements in array \p w. - * \p Ecis - excitation energy */ - double get_excited_state_energy_correction(double *w, size_t n, double Ecis); - - /* Returns gradient on quantum nuclei from EFP electrostatics. - * Upon return the \p a vector will contain 3*N elements of - * gradient, where N is the number of QM atoms. */ - void get_qm_gradient(std::vector &a); - - /* Returns current EFP gradient. - * The vector \p a will contain 6*N gradient values for - * fragment translation and rotation. N is the total number of - * EFP fragments. */ - void get_gradient(std::vector &a); - - /* computes pairwise energies between QM region and EFP fragments. - * \p Escf - reference AI energy (HF or excitation energy) - * \p if_excited = 1/0 a switch to distinguish between the ground state (0) or excited state (1). */ - void get_pairwise_energy(double Estate, int if_excited); - - /* Print EFP energy terms to stdout. */ - void print_energy(); - - /* Print pairwise energy decomposition to stdout. - * \p if_excited = 1/0 a switch to distinguish between the ground state (0) or excited state (1). */ - void print_pairwise_energy(int if_excited); - - /* Returns a EFP2 singleton instance. */ - static EFP2& instance() { - static EFP2 instance; - return instance; - } - -private: - EFP2(); - EFP2(const EFP2 &); - ~EFP2(); - - EFP2_impl *impl_; -}; - -#endif /* EFP2_H_INCLUDED */ diff --git a/setup.sh b/setup.sh index 34557c61..287a670b 100644 --- a/setup.sh +++ b/setup.sh @@ -1,6 +1,6 @@ #!/bin/zsh -export TORCH_SWITCH=ON +export TORCH_SWITCH=OFF export LIBEFP_DIR="./" export INSTALLATION_DIR="$LIBEFP_DIR" diff --git a/src/efp.c b/src/efp.c index 84f661a3..ef919e3a 100644 --- a/src/efp.c +++ b/src/efp.c @@ -1729,7 +1729,7 @@ efp_compute(struct efp *efp, int do_gradient) efp_balance_work(efp, compute_two_body_range, NULL); } else { // high-symmetry crystals - if ((res = compute_two_body_crystal(efp))) { + if ((res = compute_two_body_crystal(efp))){ efp_log("compute_two_body_crystal() failure"); return res; } @@ -1739,11 +1739,11 @@ efp_compute(struct efp *efp, int do_gradient) efp_log("efp_compute_pol() failure"); return res; } - if ((res = efp_compute_ai_elec(efp))) { + if ((res = efp_compute_ai_elec(efp))){ efp_log("efp_compute_ai_elec() failure"); return res; } - if ((res = efp_compute_ai_disp(efp))) { + if ((res = efp_compute_ai_disp(efp))){ efp_log("efp_compute_ai_disp() failure"); return res; } @@ -1928,7 +1928,8 @@ efp_get_multipole_values(struct efp *efp, double *mult) for (size_t j = 0; j < frag->n_multipole_pts; j++) { struct multipole_pt *pt = frag->multipole_pts + j; - *mult++ = pt->monopole; + // monopole and nuclear charges are added together as of 2025: LVS + *mult++ = pt->monopole + pt->znuc; *mult++ = pt->dipole.x; *mult++ = pt->dipole.y; @@ -1943,6 +1944,24 @@ efp_get_multipole_values(struct efp *efp, double *mult) return EFP_RESULT_SUCCESS; } +EFP_EXPORT enum efp_result +efp_get_mono_values(struct efp *efp, double *monopoles) +{ + assert(efp); + assert(monopoles); + + for (size_t i = 0; i < efp->n_frag; i++) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + struct multipole_pt *pt = frag->multipole_pts + j; + + *monopoles++ = pt->monopole; + } + } + return EFP_RESULT_SUCCESS; +} + EFP_EXPORT enum efp_result efp_get_dipole_values(struct efp *efp, double *dipoles) { @@ -2659,6 +2678,28 @@ save_ai_field_pol_pt(struct efp *efp, struct efp_pol_pt *pol_pt, size_t frag_idx return EFP_RESULT_SUCCESS; } +EFP_EXPORT enum efp_result +save_ai_field(struct efp *efp, double *field) { + assert(efp); + assert(field); + + size_t k = 0; + for (size_t i = 0; i < efp->n_frag; i++) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_polarizable_pts; j++) { + struct polarizable_pt *pt = frag->polarizable_pts + j; + + pt->elec_field_wf.x = -field[k]; + pt->elec_field_wf.y = -field[k+1]; + pt->elec_field_wf.z = -field[k+2]; + k = k+3; + + //print_pol_pt(efp,i,j); + } + } + return EFP_RESULT_SUCCESS; +} EFP_EXPORT void efp_torque_to_derivative(const double *euler, const double *torque, @@ -2688,7 +2729,7 @@ efp_banner(void) static const char banner[] = "LIBEFP ver. " LIBEFP_VERSION_STRING "\n" "Copyright (c) 2012-2017 Ilya Kaliman\n" - " 2018-2022 Lyudmila Slipchenko\n" + " 2018-2025 Lyudmila Slipchenko\n" "\n" "Journal References:\n" " - Kaliman and Slipchenko, JCC 2013.\n" diff --git a/src/efp.h b/src/efp.h index 4064cdb8..5c35a2b7 100644 --- a/src/efp.h +++ b/src/efp.h @@ -177,6 +177,8 @@ struct efp_opts { enum efp_elec_damp elec_damp; /** Polarization damping type (see #efp_pol_damp). */ enum efp_pol_damp pol_damp; + /** Polarization damping value (see #efp_pol_damp_tt_value). */ + double pol_damp_tt_value; /** Driver used to find polarization induced dipoles. */ enum efp_pol_driver pol_driver; /** Enable periodic boundary conditions if nonzero. */ @@ -994,6 +996,19 @@ enum efp_result efp_get_multipole_coordinates(struct efp *efp, double *xyz); */ enum efp_result efp_get_multipole_values(struct efp *efp, double *mult); +/** + * + * @param efp The efp structure. + * @param[out] monopoles Array with all efp monopoles. + * + * The size of the \p monopoles array must be at least [\p n_mult] elements + * where \p n_mult is the value returned by the ::efp_get_multipole_count function. + * Only monopoles (no nuclear charges) are returned by this funciton. + * + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_mono_values(struct efp *efp, double *monopoles); + /** * Get electrostatics dipoles from EFP fragments. * @@ -1001,7 +1016,7 @@ enum efp_result efp_get_multipole_values(struct efp *efp, double *mult); * * \param[out] dipoles Array with all efp dipoles. * - * The size of the \p mult array must be at least [3 * \p n_mult] elements + * The size of the \p dipoles array must be at least [3 * \p n_mult] elements * where \p n_mult is the value returned by the ::efp_get_multipole_count function. * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. @@ -1402,6 +1417,14 @@ efp_get_frag_pol_pt(struct efp *efp, size_t frag_idx, size_t pt_idx, enum efp_result save_ai_field_pol_pt(struct efp *efp, struct efp_pol_pt *pol_pt, size_t frag_idx, size_t pt_idx); +/** + * Saves ab initio field into polarizable points + * @param efp + * @param field pointer to the ab initio field + * @return + */ +enum efp_result save_ai_field(struct efp *efp, double *field); + /** * Get electric field for a point on a fragment. * diff --git a/src/parse.c b/src/parse.c index 80b8946c..9cfc1a28 100644 --- a/src/parse.c +++ b/src/parse.c @@ -1565,7 +1565,8 @@ parse_file(struct efp *efp, struct stream *stream) efp->lib[efp->n_lib - 1] = frag; /* default value */ - frag->pol_damp = 0.6; + //frag->pol_damp = 0.6; //commented out for ticket 3416 + frag->pol_damp = efp->opts.pol_damp_tt_value; efp_stream_next_line(stream); efp_stream_next_line(stream); diff --git a/src/pol.c b/src/pol.c index d1661195..40ad3f29 100644 --- a/src/pol.c +++ b/src/pol.c @@ -959,6 +959,7 @@ efp_compute_pol_energy(struct efp *efp, double *energy) assert(energy); + printf("\nin efp_compute_pol_energy\n"); // counter to know when to zero out induced dipoles and static field // need to be explored further static int counter = 0; @@ -1290,6 +1291,8 @@ efp_compute_pol(struct efp *efp) !(efp->opts.terms & EFP_TERM_AI_POL)) return EFP_RESULT_SUCCESS; + printf("\nin efp_compute_pol\n"); + // this is standard non-symmetric case if (! efp->opts.symmetry) { if ((res = efp_compute_pol_energy(efp, &efp->energy.polarization))) diff --git a/tests/tt.in b/tests/tt.in new file mode 100644 index 00000000..480c9b85 --- /dev/null +++ b/tests/tt.in @@ -0,0 +1,12 @@ +run_type grad +coord xyzabc +terms elec pol +elec_damp screen +fraglib_path ../fraglib +print 2 + +fragment h2o_l + 0.0 0.0 0.0 1.0 2.0 3.0 + +fragment nh3_l + 5.0 0.0 0.0 5.0 2.0 8.0 From 52e587b2f0e22dc90f335f14cb3178855003cd9c Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Tue, 18 Feb 2025 18:39:23 -0500 Subject: [PATCH 2/5] mathced with qchem --- efpmd/src/main.c | 23 +- fraglib/h2o_polab.efp | 1274 +++++++++++++++++++++++++++++++++++ src/pol.c | 5 +- tests/{tt.in => polab_0.in} | 10 +- tests/polab_1.in | 12 + 5 files changed, 1305 insertions(+), 19 deletions(-) create mode 100644 fraglib/h2o_polab.efp rename tests/{tt.in => polab_0.in} (50%) create mode 100644 tests/polab_1.in diff --git a/efpmd/src/main.c b/efpmd/src/main.c index d08a10e0..feb4266a 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -147,6 +147,7 @@ static struct cfg *make_cfg(void) cfg_add_bool(cfg, "hess_central", false); cfg_add_double(cfg, "num_step_dist", 0.001); cfg_add_double(cfg, "num_step_angle", 0.01); + cfg_add_double(cfg, "pol_damp_value", 0.6); cfg_add_enum(cfg, "ensemble", ENSEMBLE_TYPE_NVE, "nve\n" @@ -351,6 +352,7 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) .elec_damp = cfg_get_enum(cfg, "elec_damp"), .disp_damp = cfg_get_enum(cfg, "disp_damp"), .pol_damp = cfg_get_enum(cfg, "pol_damp"), + .pol_damp_tt_value = cfg_get_double(cfg, "pol_damp_value"), .pol_driver = cfg_get_enum(cfg, "pol_driver"), .enable_pbc = cfg_get_bool(cfg, "enable_pbc"), .enable_elpot = cfg_get_bool(cfg, "enable_elpot"), @@ -367,7 +369,7 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) .print = cfg_get_int(cfg, "print") }; - // adjustoing special terms + // adjusting special terms if (opts.special_terms == 0) opts.special_terms = opts.terms; enum efp_coord_type coord_type = cfg_get_enum(cfg, "coord"); @@ -376,14 +378,6 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) if (!efp) error("unable to create efp object"); - if (cfg_get_bool(cfg, "single_params_file")) - check_fail(efp_add_potential(efp, cfg_get_string(cfg, "efp_params_file"))); - else - add_potentials(efp, cfg, sys); - - for (size_t i = 0; i < sys->n_frags; i++) - check_fail(efp_add_fragment(efp, sys->frags[i].name)); - if (sys->n_charges > 0) { double q[sys->n_charges]; double pos[3 * sys->n_charges]; @@ -407,10 +401,19 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) if (cfg_get_bool(cfg, "enable_ff")) opts.terms &= ~(EFP_TERM_ELEC | EFP_TERM_POL | EFP_TERM_DISP | EFP_TERM_XR); + check_fail(efp_set_opts(efp, &opts)); + + if (cfg_get_bool(cfg, "single_params_file")) + check_fail(efp_add_potential(efp, cfg_get_string(cfg, "efp_params_file"))); + else + add_potentials(efp, cfg, sys); + + for (size_t i = 0; i < sys->n_frags; i++) + check_fail(efp_add_fragment(efp, sys->frags[i].name)); + if (opts.enable_pairwise) check_fail(efp_add_ligand(efp, opts.ligand)); - check_fail(efp_set_opts(efp, &opts)); check_fail(efp_prepare(efp)); check_fail(efp_set_symmlist(efp)); diff --git a/fraglib/h2o_polab.efp b/fraglib/h2o_polab.efp new file mode 100644 index 00000000..1fe4b797 --- /dev/null +++ b/fraglib/h2o_polab.efp @@ -0,0 +1,1274 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + FRAGNAMEEFP GENERATED AT Tue Mar 27 16:14:27 2012 + $H2O_POLAB_L +EFP DATA FOR FRAGNAME SCFTYP=RHF ... 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0.00000000E+00 1.26629153E-02 7.88446024E-03 0.00000000E+00 +65 12-8.13573905E-03 3.26887136E-02 2.35200572E-03 5.32988393E-03 5.39665247E-03 +65 13-4.30579792E-03 0.00000000E+00-1.26629153E-02 7.88446024E-03 0.00000000E+00 + CANONFOK + -20.5617458625 -1.3616019881 -0.7318138944 -0.5849984055 > + -0.5112380373 0.0432554964 0.0717547303 0.2345793808 > + 0.2454943112 0.2455797573 0.2635407974 0.3021661939 > + 0.3097472857 0.6863465193 0.7114696427 0.8003689475 > + 0.8165373144 0.8749390523 1.0511254087 1.0615426340 > + 1.0778733536 1.1915950433 1.2241343223 1.2669419338 > + 1.3295289533 1.3583064629 1.3802104417 1.5421837637 > + 1.8323327538 1.8854097375 2.7903389878 2.9104985875 > + 3.1389643487 3.3867546667 3.4133437052 3.5152920438 > + 3.7438217719 3.8044785244 4.0173772245 4.3366580836 > + 4.4359912089 4.6571041385 5.0907212219 5.1814450301 > + 5.2156256286 5.4412068194 5.5152166347 5.6524675546 > + 5.7047667165 5.9551368249 6.0948217887 6.2373672777 > + 7.3039036079 7.4231589163 7.9774361290 15.0274792188 > + 15.0582409825 15.1002803194 15.4743099268 15.8478809567 > + 17.2180503404 17.3694129799 17.5068818824 19.3589157111 > + 62.9269162019 + STOP +SCREEN2 (FROM VDWSCL= 0.700) + A01O1 1.000000000 1.995300393 + A02H2 1.000000000 2.343164888 + A03H3 1.000000000 2.344880701 + BO21 1.000000000 3.225057762 + BO31 1.000000000 3.216505597 +STOP +SCREEN (FROM VDWSCL= 0.700) + A01O1 1.000000000 1.020021626 + A02H2 1.000000000 0.893183530 + A03H3 1.000000000 0.893183174 + BO21 1.000000000 10.000000000 + BO31 1.000000000 10.000000000 +STOP +POLAB 0.1 +STOP + $END diff --git a/src/pol.c b/src/pol.c index 40ad3f29..d06e23a0 100644 --- a/src/pol.c +++ b/src/pol.c @@ -959,8 +959,7 @@ efp_compute_pol_energy(struct efp *efp, double *energy) assert(energy); - printf("\nin efp_compute_pol_energy\n"); - // counter to know when to zero out induced dipoles and static field + // counter to know when to zero out induced dipoles and static field // need to be explored further static int counter = 0; @@ -1291,8 +1290,6 @@ efp_compute_pol(struct efp *efp) !(efp->opts.terms & EFP_TERM_AI_POL)) return EFP_RESULT_SUCCESS; - printf("\nin efp_compute_pol\n"); - // this is standard non-symmetric case if (! efp->opts.symmetry) { if ((res = efp_compute_pol_energy(efp, &efp->energy.polarization))) diff --git a/tests/tt.in b/tests/polab_0.in similarity index 50% rename from tests/tt.in rename to tests/polab_0.in index 480c9b85..184b6b54 100644 --- a/tests/tt.in +++ b/tests/polab_0.in @@ -1,12 +1,12 @@ -run_type grad +run_type gtest +ref_energy 0.0059339912 +gtest_tol 5.0e-6 +pol_damp tt coord xyzabc -terms elec pol -elec_damp screen fraglib_path ../fraglib -print 2 fragment h2o_l 0.0 0.0 0.0 1.0 2.0 3.0 fragment nh3_l - 5.0 0.0 0.0 5.0 2.0 8.0 + 3.0 0.0 0.0 5.0 2.0 8.0 diff --git a/tests/polab_1.in b/tests/polab_1.in new file mode 100644 index 00000000..aa2e5942 --- /dev/null +++ b/tests/polab_1.in @@ -0,0 +1,12 @@ +run_type gtest +ref_energy 0.0060016214 +gtest_tol 5.0e-6 +pol_damp tt +coord xyzabc +fraglib_path ../fraglib + +fragment h2o_polab_l + 0.0 0.0 0.0 1.0 2.0 3.0 + +fragment nh3_l + 3.0 0.0 0.0 5.0 2.0 8.0 From d6fd962807951d068df5b9ea335b663f94fd2d3a Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Thu, 29 May 2025 00:36:20 -0400 Subject: [PATCH 3/5] sync with q-chem 6.2+ version --- .DS_Store | Bin 8196 -> 8196 bytes CMakeLists.txt | 10 +- efpmd/CMakeLists.txt | 4 +- efpmd/torch/CMakeLists.txt | 2 +- setup.sh | 8 +- src/efp.c | 200 +- src/efp.h | 111 +- src/elec.c | 10 +- src/mathutil.h | 10 + src/parse.c | 22 + src/pol.c | 17 +- src/private.h | 8 + tests/atom_coord.out.x | 182 + tests/atom_coord.out.y | 182 + tests/constraint_1.out.x | 125 + tests/constraint_1.out.y | 125 + tests/constraint_2.out.x | 125 + tests/constraint_2.out.y | 125 + tests/constraint_3.out.x | 182 + tests/constraint_3.out.y | 182 + tests/disp_1a.out.x | 125 + tests/disp_1a.out.y | 125 + tests/disp_1b.out.x | 125 + tests/disp_1b.out.y | 125 + 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tests/symm_1.out.x | 233 + tests/symm_1.out.y | 233 + tests/symm_2.out.x | 2368 +++++++++ tests/symm_2.out.y | 2368 +++++++++ tests/symm_2full.out.x | 1065 ++++ tests/symm_2full.out.y | 1065 ++++ tests/symm_2pw.out.x | 4874 +++++++++++++++++++ tests/symm_2pw.out.y | 4874 +++++++++++++++++++ tests/symm_2pw_printout.out.x | 3892 +++++++++++++++ tests/symm_2pw_printout.out.y | 3892 +++++++++++++++ tests/torch_efp_1.out.x | 83 + tests/torch_efp_1.out.y | 2030 ++++++++ tests/torch_efp_2.out.x | 83 + tests/torch_efp_2.out.y | 8526 +++++++++++++++++++++++++++++++++ tests/torch_efp_3.out.x | 83 + tests/torch_efp_3.out.y | 3179 ++++++++++++ tests/torch_efp_4.out.x | 83 + tests/torch_efp_4.out.y | 1805 +++++++ tests/torch_efp_5.out.x | 83 + tests/torch_efp_5.out.y | 1862 +++++++ tests/torch_gas_gtest.out.x | 83 + tests/torch_gas_gtest.out.y | 132 + tests/torch_gas_opt.out.x | 83 + tests/torch_gas_opt.out.y | 295 ++ tests/torch_mm_gtest_1.out.x | 83 + tests/torch_mm_gtest_1.out.y | 1160 +++++ 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100644 tests/xr_1.out.x create mode 100644 tests/xr_1.out.y create mode 100644 tests/xr_2.out.x create mode 100644 tests/xr_2.out.y create mode 100644 tests/xr_3.out.x create mode 100644 tests/xr_3.out.y diff --git a/.DS_Store b/.DS_Store index 6cbaa83dc110c9ab87ee688cfa8966455ca3fe80..133060eea5c52a9dcb49526523aea775aac78a26 100644 GIT binary patch delta 14 VcmZp1XmQw}CcwzBSzX{RKL8>}1V#V= delta 14 VcmZp1XmQw}CcwzJSzX{RKL8?41V;b> diff --git a/CMakeLists.txt b/CMakeLists.txt index 5d2431d0..87b1d09c 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -32,9 +32,9 @@ project( LANGUAGES C CXX ) -#set(CMAKE_INSTALL_PREFIX "${PROJECT_SOURCE_DIR}/installed" CACHE PATH "Installation directory" FORCE) +set(CMAKE_INSTALL_PREFIX "$ENV{LIBEFP_DIR}" CACHE PATH "Installation directory" FORCE) #set(CMAKE_INSTALL_PREFIX "${LIBEFP_DIR}" CACHE PATH "Installation directory") -set(CMAKE_INSTALL_LIBDIR "lib") +#set(CMAKE_INSTALL_LIBDIR "lib") ### LVS needs this on MacOS silicon set(CMAKE_CXX_STANDARD 17) @@ -81,7 +81,7 @@ if((${BUILD_SHARED_LIBS}) AND NOT ${BUILD_FPIC}) endif() ### This option turns OPENMP ON and OFF! -option_with_print(LIBEFP_ENABLE_OPENMP "Enable OpenMP parallelization. Psi4 wants OFF" ON) +option_with_print(LIBEFP_ENABLE_OPENMP "Enable OpenMP parallelization. Psi4 wants OFF" OFF) option_with_print(ENABLE_GENERIC "Enable mostly static linking in shared library" OFF) include(xhost) # defines: option(ENABLE_XHOST "Enable processor-specific optimization" ON) @@ -232,8 +232,8 @@ install(FILES fraglib/makefp.inp install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fraglib DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) -install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib - DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) +#install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib +# DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) # headers NOT namespace protected install(FILES ${src_prefix}/efp.h diff --git a/efpmd/CMakeLists.txt b/efpmd/CMakeLists.txt index d70ea295..80cf5393 100644 --- a/efpmd/CMakeLists.txt +++ b/efpmd/CMakeLists.txt @@ -84,8 +84,10 @@ if(torch_switch) message("TORCH_INCLUDE_DIRS = ${TORCH_INCLUDE_DIRS}") endif() +#CXX_STANDARD 14 + set_target_properties(efpmd PROPERTIES - CXX_STANDARD 14 + CXX_STANDARD 17 CXX_STANDARD_REQUIRED YES ) diff --git a/efpmd/torch/CMakeLists.txt b/efpmd/torch/CMakeLists.txt index b249dac0..3200e58b 100644 --- a/efpmd/torch/CMakeLists.txt +++ b/efpmd/torch/CMakeLists.txt @@ -17,7 +17,7 @@ target_include_directories(ctorch PRIVATE ${TORCH_INCLUDE_DIRS}) target_link_libraries(ctorch PUBLIC "${TORCH_LIBRARIES}") set_target_properties(ctorch PROPERTIES - CXX_STANDARD 14 + CXX_STANDARD 17 CXX_STANDARD_REQUIRED YES ) diff --git a/setup.sh b/setup.sh index 287a670b..15b00cf0 100644 --- a/setup.sh +++ b/setup.sh @@ -1,13 +1,13 @@ -#!/bin/zsh +#!/bin/bash -export TORCH_SWITCH=OFF +export TORCH_SWITCH=ON -export LIBEFP_DIR="./" +export LIBEFP_DIR="/Users/lyuda/LIBEFP/libefp_2025" export INSTALLATION_DIR="$LIBEFP_DIR" if [[ "$TORCH_SWITCH" == "ON" ]] then # Set the installation directory for LibTorch - export TORCH_INSTALLED_DIR="" + export TORCH_INSTALLED_DIR="/Users/lyuda/LIBEFP/LIBTORCH/libtorch" export LIBTORCH_INCLUDE_DIRS="$TORCH_INSTALLED_DIR/include/;$TORCH_INSTALLED_DIR/include/torch/csrc/api/include" export TORCHANI_DIR="$LIBEFP_DIR/efpmd/torch" diff --git a/src/efp.c b/src/efp.c index ef919e3a..491696b1 100644 --- a/src/efp.c +++ b/src/efp.c @@ -496,7 +496,7 @@ check_params(struct efp *efp) enum efp_result res; for (size_t i = 0; i < efp->n_frag; i++) { - if (efp->opts.print > 1) + if (efp->opts.print > 2) print_frag_info(efp, i); if ((res = check_frag_params(&efp->opts, efp->frags + i))) { efp_log("check_params() failure"); @@ -607,6 +607,10 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, if ((do_elec(&efp->opts) || special_elec) && efp->frags[i].n_multipole_pts > 0 && efp->frags[fr_j].n_multipole_pts > 0) { e_elec_tmp = efp_frag_frag_elec(efp, i, fr_j); + + if (efp->opts.print > 0 && fabs(e_elec_tmp) > 1.0) + printf(" WARNING: elec energy between fragments %zu and %zu is %lf \n", i, fr_j, e_elec_tmp); + // zeroing the energy contribution on the special fragment in torch custom models if (efp->opts.enable_elpot && if_special_fragment) e_elec_tmp = 0.0; //e_elec_tmp = efp_frag_frag_elec(efp, i, fr_j); @@ -662,9 +666,9 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, if (efp->opts.print > 1) { printf(" In compute_two_body_range() \n"); print_ene(&efp->energy); - if (efp->opts.enable_pairwise) - print_energies(efp); } + if (efp->opts.print > 2 && efp->opts.enable_pairwise) + print_energies(efp); } EFP_EXPORT enum efp_result @@ -1559,6 +1563,7 @@ efp_get_frag_ai_screen(struct efp *efp, size_t frag_idx, double *screen, int if_ return EFP_RESULT_SUCCESS; } +/* EFP_EXPORT enum efp_result efp_get_all_ai_screen(struct efp *efp, double *screen) { @@ -1576,6 +1581,27 @@ efp_get_all_ai_screen(struct efp *efp, double *screen) return EFP_RESULT_SUCCESS; } +*/ + +EFP_EXPORT enum efp_result +efp_get_ho_ai_screen(struct efp *efp, double *screen) +{ + assert(efp); + assert(screen); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank > 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + struct multipole_pt *pt = frag->multipole_pts + j; + *screen++ = pt->screen0; + } + } + + return EFP_RESULT_SUCCESS; +} + /* EFP_EXPORT enum efp_result efp_get_ai_screen(struct efp *efp, size_t frag_idx, double *screen) @@ -1856,7 +1882,7 @@ efp_get_frag_rank(struct efp *efp, size_t frag_idx, size_t *rank) */ EFP_EXPORT enum efp_result -efp_get_frag_rank(struct efp *efp, size_t frag_idx, size_t *rank) +efp_get_frag_rank(struct efp *efp, size_t frag_idx, int *rank) { assert(efp); assert(rank); @@ -1864,25 +1890,12 @@ efp_get_frag_rank(struct efp *efp, size_t frag_idx, size_t *rank) struct frag *frag = efp->frags + frag_idx; - *rank = 0; - for (size_t i=0; in_multipole_pts; i++) { - struct multipole_pt *pt = frag->multipole_pts + i; - size_t rank_tmp = 0; - if (pt->if_dip) - rank_tmp = 1; - if (pt->if_quad) - rank_tmp = 2; - if (pt->if_oct) - rank_tmp = 3; - if (rank_tmp > *rank) - *rank = rank_tmp; - if (*rank == 3) - break; - } + *rank = frag->multipole_rank; return EFP_RESULT_SUCCESS; } +/* EFP_EXPORT enum efp_result efp_get_multipole_count(struct efp *efp, size_t *n_mult) { @@ -1897,7 +1910,41 @@ efp_get_multipole_count(struct efp *efp, size_t *n_mult) *n_mult = sum; return EFP_RESULT_SUCCESS; } +*/ + +EFP_EXPORT enum efp_result +efp_get_ho_multipole_count(struct efp *efp, size_t *n_mult) +{ + size_t sum = 0; + + assert(efp); + assert(n_mult); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank > 0) + sum += efp->frags[i].n_multipole_pts; + + *n_mult = sum; + return EFP_RESULT_SUCCESS; +} + +EFP_EXPORT enum efp_result +efp_get_mm_multipole_count(struct efp *efp, size_t *n_mult) +{ + size_t sum = 0; + + assert(efp); + assert(n_mult); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank == 0) + sum += efp->frags[i].n_multipole_pts; + + *n_mult = sum; + return EFP_RESULT_SUCCESS; +} +/* EFP_EXPORT enum efp_result efp_get_multipole_coordinates(struct efp *efp, double *xyz) { @@ -1915,7 +1962,47 @@ efp_get_multipole_coordinates(struct efp *efp, double *xyz) } return EFP_RESULT_SUCCESS; } +*/ +EFP_EXPORT enum efp_result +efp_get_ho_multipole_coordinates(struct efp *efp, double *xyz) +{ + assert(efp); + assert(xyz); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank > 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + *xyz++ = frag->multipole_pts[j].x; + *xyz++ = frag->multipole_pts[j].y; + *xyz++ = frag->multipole_pts[j].z; + } + } + return EFP_RESULT_SUCCESS; +} + +EFP_EXPORT enum efp_result +efp_get_mm_multipole_coordinates(struct efp *efp, double *xyz) +{ + assert(efp); + assert(xyz); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank == 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + *xyz++ = frag->multipole_pts[j].x; + *xyz++ = frag->multipole_pts[j].y; + *xyz++ = frag->multipole_pts[j].z; + } + } + return EFP_RESULT_SUCCESS; +} + +/* EFP_EXPORT enum efp_result efp_get_multipole_values(struct efp *efp, double *mult) { @@ -1943,7 +2030,58 @@ efp_get_multipole_values(struct efp *efp, double *mult) } return EFP_RESULT_SUCCESS; } +*/ + +EFP_EXPORT enum efp_result +efp_get_ho_multipole_values(struct efp *efp, double *mult) +{ + assert(efp); + assert(mult); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank > 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + struct multipole_pt *pt = frag->multipole_pts + j; + + // monopole and nuclear charges are added together as of 2025: LVS + *mult++ = pt->monopole + pt->znuc; + + *mult++ = pt->dipole.x; + *mult++ = pt->dipole.y; + *mult++ = pt->dipole.z; + + for (size_t t = 0; t < 6; t++) + *mult++ = pt->quadrupole[t]; + for (size_t t = 0; t < 10; t++) + *mult++ = pt->octupole[t]; + } + } + return EFP_RESULT_SUCCESS; +} + +EFP_EXPORT enum efp_result +efp_get_mm_multipole_values(struct efp *efp, double *mult) +{ + assert(efp); + assert(mult); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank == 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + struct multipole_pt *pt = frag->multipole_pts + j; + + // monopole and nuclear charges are added together as of 2025: LVS + *mult++ = pt->monopole + pt->znuc; + } + } + return EFP_RESULT_SUCCESS; +} +/* EFP_EXPORT enum efp_result efp_get_mono_values(struct efp *efp, double *monopoles) { @@ -1961,7 +2099,28 @@ efp_get_mono_values(struct efp *efp, double *monopoles) } return EFP_RESULT_SUCCESS; } +*/ +EFP_EXPORT enum efp_result +efp_get_ho_mono_values(struct efp *efp, double *monopoles) +{ + assert(efp); + assert(monopoles); + + for (size_t i = 0; i < efp->n_frag; i++) + if (efp->frags[i].multipole_rank > 0) { + struct frag *frag = efp->frags + i; + + for (size_t j = 0; j < frag->n_multipole_pts; j++) { + struct multipole_pt *pt = frag->multipole_pts + j; + + *monopoles++ = pt->monopole; + } + } + return EFP_RESULT_SUCCESS; +} + +/* EFP_EXPORT enum efp_result efp_get_dipole_values(struct efp *efp, double *dipoles) { @@ -2017,6 +2176,7 @@ efp_get_octupole_values(struct efp *efp, double *oct) } return EFP_RESULT_SUCCESS; } +*/ EFP_EXPORT enum efp_result efp_get_frag_induced_dipole_count(struct efp *efp, size_t frag_idx, size_t *n_dip) @@ -2672,7 +2832,7 @@ save_ai_field_pol_pt(struct efp *efp, struct efp_pol_pt *pol_pt, size_t frag_idx pt->elec_field_wf.y = pol_pt->ai_field[1]; pt->elec_field_wf.z = pol_pt->ai_field[2]; - if (efp->opts.print > 1) + if (efp->opts.print > 3) print_pol_pt(efp,frag_idx,pt_idx); return EFP_RESULT_SUCCESS; diff --git a/src/efp.h b/src/efp.h index 5c35a2b7..bdccf332 100644 --- a/src/efp.h +++ b/src/efp.h @@ -777,15 +777,21 @@ enum efp_result efp_get_stress_tensor(struct efp *efp, double *stress); /** * Get all ab initio screening parameters. - * * \param[in] efp The efp structure. - * * \param[out] screen Array of N elements where screening parameters will be * stored. N is the total number of multipole points in all fragments. - * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_all_ai_screen(struct efp *efp, double *screen); +//enum efp_result efp_get_all_ai_screen(struct efp *efp, double *screen); + +/** + * Get electrostatics ab initio screening parameters of high-order multipoles. + * \param[in] efp The efp structure. + * \param[out] screen Array of N elements where screening parameters will be + * stored. N is the total number of multipole points in all fragments. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_ho_ai_screen(struct efp *efp, double *screen); /** * Get the ab initio screening parameters for one fragment. @@ -946,7 +952,7 @@ enum efp_result efp_get_frag_multipole_coord(struct efp *efp, size_t frag_idx, * @return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ enum efp_result -efp_get_frag_rank(struct efp *efp, size_t frag_idx, size_t *rank); +efp_get_frag_rank(struct efp *efp, size_t frag_idx, int *rank); /** * Get total number of multipoles from EFP electrostatics. @@ -957,7 +963,23 @@ efp_get_frag_rank(struct efp *efp, size_t frag_idx, size_t *rank); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_multipole_count(struct efp *efp, size_t *n_mult); +//enum efp_result efp_get_multipole_count(struct efp *efp, size_t *n_mult); + +/** + * Get the total number of high-order (large than monopoles) multipole points from EFP electrostatics. + * \param[in] efp The efp structure. + * \param[out] n_mult Number of electrostatics multipoles. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_ho_multipole_count(struct efp *efp, size_t *n_mult); + +/** + * Get the total number of charge-only multipole points from EFP electrostatics. + * \param[in] efp The efp structure. + * \param[out] n_mult Number of electrostatics multipoles. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_mm_multipole_count(struct efp *efp, size_t *n_mult); /** * Get coordinates of electrostatics multipoles. @@ -971,7 +993,29 @@ enum efp_result efp_get_multipole_count(struct efp *efp, size_t *n_mult); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_multipole_coordinates(struct efp *efp, double *xyz); +//enum efp_result efp_get_multipole_coordinates(struct efp *efp, double *xyz); + +/** + * Get coordinates of high-order (higher than monopoles) electrostatics multipoles. + * \param[in] efp The efp structure. + * \param[out] xyz Array where coordinates of EFP electrostatics multipoles + * will be stored. Size of the \p xyz array must be at least [3 * \p n_mult] + * elements, where \p n_mult is the value returned by the + * ::efp_get_multipole_count function. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_ho_multipole_coordinates(struct efp *efp, double *xyz); + +/** + * Get coordinates of monopole-only electrostatics multipoles. + * \param[in] efp The efp structure. + * \param[out] xyz Array where coordinates of EFP electrostatics multipoles + * will be stored. Size of the \p xyz array must be at least [3 * \p n_mult] + * elements, where \p n_mult is the value returned by the + * ::efp_get_multipole_count function. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_mm_multipole_coordinates(struct efp *efp, double *xyz); /** * Get electrostatics multipoles from EFP fragments. @@ -994,10 +1038,53 @@ enum efp_result efp_get_multipole_coordinates(struct efp *efp, double *xyz); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_multipole_values(struct efp *efp, double *mult); +//enum efp_result efp_get_multipole_values(struct efp *efp, double *mult); /** + * Get high-order (higher than monopoles) electrostatics multipoles from EFP fragments. + * \param[in] efp The efp structure. + * \param[out] mult Array where charges, dipoles, quadrupoles, and octupoles + * for each point will be stored. + * The size of the \p mult array must be at least [(1 + 3 + 6 + 10) * \p + * n_mult] elements (charges + dipoles + quadrupoles + octupoles), where \p + * n_mult is the value returned by the ::efp_get_multipole_count function. + * Quadrupoles are stored in the following order: + * \a xx, \a yy, \a zz, \a xy, \a xz, \a yz + * Octupoles are stored in the following order: + * \a xxx, \a yyy, \a zzz, \a xxy, \a xxz, + * \a xyy, \a yyz, \a xzz, \a yzz, \a xyz + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_ho_multipole_values(struct efp *efp, double *mult); + +/** + * Get (elec + nuc charges) values from monopole-only electrostatics multipoles from EFP fragments. + * \param[in] efp The efp structure. + * \param[out] mult Array where charges, dipoles, quadrupoles, and octupoles + * for each point will be stored. + * The size of the \p mult array must be at least [\p n_mult] + * elements, where \p + * n_mult is the value returned by the ::efp_get_multipole_count function. + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +enum efp_result efp_get_mm_multipole_values(struct efp *efp, double *mult); + +/** + * + * @param efp The efp structure. + * @param[out] monopoles Array with all efp monopoles. + * + * The size of the \p monopoles array must be at least [\p n_mult] elements + * where \p n_mult is the value returned by the ::efp_get_multipole_count function. + * Only monopoles (no nuclear charges) are returned by this funciton. * + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ +//enum efp_result efp_get_mono_values(struct efp *efp, double *monopoles); + +/** + * Get elec-only charges from high-order electrostatic multipoles + * (typically needed for qm-efp electrostatic screening) * @param efp The efp structure. * @param[out] monopoles Array with all efp monopoles. * @@ -1007,7 +1094,7 @@ enum efp_result efp_get_multipole_values(struct efp *efp, double *mult); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_mono_values(struct efp *efp, double *monopoles); +enum efp_result efp_get_ho_mono_values(struct efp *efp, double *monopoles); /** * Get electrostatics dipoles from EFP fragments. @@ -1021,7 +1108,7 @@ enum efp_result efp_get_mono_values(struct efp *efp, double *monopoles); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_dipole_values(struct efp *efp, double *dipoles); +//enum efp_result efp_get_dipole_values(struct efp *efp, double *dipoles); /** * Get electrostatics quadrupoles from EFP fragments. @@ -1038,7 +1125,7 @@ enum efp_result efp_get_dipole_values(struct efp *efp, double *dipoles); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_quadrupole_values(struct efp *efp, double *quad); +//enum efp_result efp_get_quadrupole_values(struct efp *efp, double *quad); /** * Get electrostatics octupoles from EFP fragments. @@ -1056,7 +1143,7 @@ enum efp_result efp_get_quadrupole_values(struct efp *efp, double *quad); * * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. */ -enum efp_result efp_get_octupole_values(struct efp *efp, double *oct); +//enum efp_result efp_get_octupole_values(struct efp *efp, double *oct); /** * Get the number of polarization induced dipoles from a particular fragment. diff --git a/src/elec.c b/src/elec.c index 288a2b5a..53924746 100644 --- a/src/elec.c +++ b/src/elec.c @@ -917,7 +917,15 @@ lj_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, &force, &vec_zero); efp_add_stress(&swf->dr, &force, &efp->stress); } - + double energy_thresh = 0.1; + if (efp->opts.print > 0) { + if (fabs(energy) > energy_thresh) { + printf("WARNING: MM LJ energy between frag %zu, atom %zu and frag %zu, atom %zu, distance %lf is %lf\n", + fr_i_idx, pt_i_idx, fr_j_idx, pt_j_idx, r, energy); + printf(" Coordinates of atoms %lf, %lf, %lf, and %lf, %lf, %lf\n", + pt_i->x, pt_i->y, pt_i->z, pt_j->x, pt_j->y, pt_j->z); + } + } return energy; } diff --git a/src/mathutil.h b/src/mathutil.h index c4283719..3c613d66 100644 --- a/src/mathutil.h +++ b/src/mathutil.h @@ -371,8 +371,18 @@ matrix_to_euler(const mat_t *rotmat, double *ea, double *eb, double *ec) { double a, b, c, sinb; + if (fabs(rotmat->zz - 1.0) < 1.0e-7) { + b = 0.0; + sinb = 0.0; + } + else if (fabs(rotmat->zz + 1.0) < 1.0e-7) { + b = PI; + sinb = 0.0; + } + else { b = acos(rotmat->zz); sinb = sqrt(1.0 - rotmat->zz * rotmat->zz); + } if (fabs(sinb) < 1.0e-7) { a = atan2(-rotmat->xy, rotmat->xx); diff --git a/src/parse.c b/src/parse.c index 9cfc1a28..c0ff273c 100644 --- a/src/parse.c +++ b/src/parse.c @@ -222,6 +222,9 @@ parse_monopoles(struct frag *frag, struct stream *stream) counter, frag->n_multipole_pts, frag->name); return EFP_RESULT_SUCCESS; } + + if (i == 0 && frag->multipole_rank < 1) frag->multipole_rank = 0; + struct multipole_pt tmp_pt; memset(&tmp_pt, 0, sizeof(tmp_pt)); if (!tok_label(stream, sizeof(tmp_pt.label), tmp_pt.label) || @@ -271,6 +274,10 @@ parse_dipoles(struct frag *frag, struct stream *stream) counter, frag->n_multipole_pts, frag->name); return EFP_RESULT_SUCCESS; } + + if (i == 0 && frag->multipole_rank < 2) frag->multipole_rank = 1; + if (i == 0) frag->if_mm_frag = false; + struct multipole_pt tmp_pt; memset(&tmp_pt, 0, sizeof(tmp_pt)); if (!tok_label(stream, sizeof(tmp_pt.label), tmp_pt.label) || @@ -332,6 +339,10 @@ parse_quadrupoles(struct frag *frag, struct stream *stream) counter, frag->n_multipole_pts, frag->name); return EFP_RESULT_SUCCESS; } + + if (i == 0 && frag->multipole_rank < 3) frag->multipole_rank = 2; + if (i == 0) frag->if_mm_frag = false; + struct multipole_pt tmp_pt; memset(&tmp_pt, 0, sizeof(tmp_pt)); if (!tok_label(stream, sizeof(tmp_pt.label), tmp_pt.label) || @@ -401,6 +412,10 @@ parse_octupoles(struct frag *frag, struct stream *stream) counter, frag->n_multipole_pts, frag->name); return EFP_RESULT_SUCCESS; } + + if (i == 0) frag->multipole_rank = 3; + if (i == 0) frag->if_mm_frag = false; + struct multipole_pt tmp_pt; memset(&tmp_pt, 0, sizeof(tmp_pt)); @@ -1207,6 +1222,9 @@ parse_screen(struct frag *frag, struct stream *stream) counter, frag->n_multipole_pts, frag->name); return EFP_RESULT_SUCCESS; } + + if (i == 0 && screen_type == 0) frag->if_qm_screen = true; + struct multipole_pt tmp_pt; memset(&tmp_pt, 0, sizeof(tmp_pt)); double tmp_screen; @@ -1568,6 +1586,10 @@ parse_file(struct efp *efp, struct stream *stream) //frag->pol_damp = 0.6; //commented out for ticket 3416 frag->pol_damp = efp->opts.pol_damp_tt_value; + frag->if_mm_frag = true; + frag->if_qm_screen = false; + frag->multipole_rank = -1; + efp_stream_next_line(stream); efp_stream_next_line(stream); diff --git a/src/pol.c b/src/pol.c index d06e23a0..3066d885 100644 --- a/src/pol.c +++ b/src/pol.c @@ -33,7 +33,7 @@ #define POL_SCF_TOL 1.0e-10 #define POL_SCF_MAX_ITER 200 -#define INDIP_PRINT_TRESH 5.0 +#define INDIP_PRINT_TRESH 0.5 double efp_get_pol_damp_tt(double, double, double); enum efp_result efp_compute_id_direct(struct efp *); @@ -820,7 +820,7 @@ compute_energy_range(struct efp *efp, size_t from, size_t to, void *data) } } - if (efp->opts.print > 1 && efp->opts.enable_pairwise) { + if (efp->opts.print > 2 && efp->opts.enable_pairwise) { printf("\n Pairwise analysis from compute_energy_range() follows \n"); print_energies(efp); } @@ -980,7 +980,7 @@ efp_compute_pol_energy(struct efp *efp, double *energy) if (res) return res; - if (efp->opts.print > 1) { + if (efp->opts.print > 3) { for (int i = 0; i < efp->n_frag; i++) { printf("Fragment %d\n", i); for (int j = 0; j < efp->frags[i].n_polarizable_pts; j++) { @@ -1023,6 +1023,15 @@ efp_compute_pol_correction(struct efp *efp, double *energy) if (res) return res; + if (efp->opts.print > 3) { + for (int i = 0; i < efp->n_frag; i++) { + printf("Fragment %d\n", i); + for (int j = 0; j < efp->frags[i].n_polarizable_pts; j++) { + print_pol_pt(efp, i, j); + } + } + } + *energy = 0.0; efp_balance_work(efp, compute_energy_correction_range, energy); efp_allreduce(energy, 1); @@ -1050,7 +1059,7 @@ efp_compute_pol_energy_crystal(struct efp *efp, double *energy) if ((res = efp_compute_id_iterative(efp))) return res; - if (efp->opts.print > 1) { + if (efp->opts.print > 3) { for (int i = 0; i < efp->n_frag; i++) { printf("Fragment %d\n", i); for (int j = 0; j < efp->frags[i].n_polarizable_pts; j++) { diff --git a/src/private.h b/src/private.h index a5a42dd8..0e4a6d08 100644 --- a/src/private.h +++ b/src/private.h @@ -188,6 +188,14 @@ struct frag { /* offset of polarizable points for this fragment */ size_t polarizable_offset; + /* multipolar rank of the fragment */ + int multipole_rank; + + /* if fragment has QM-EFP electrostatic screening */ + bool if_qm_screen; + + /* if classical (partial charges only and no QM-EFP screening) fragment */ + bool if_mm_frag; }; /* structure derived from struct frag for describing ligand */ diff --git a/tests/atom_coord.out.x b/tests/atom_coord.out.x new file mode 100644 index 00000000..e77f9058 --- /dev/null +++ b/tests/atom_coord.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:42 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00614088 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531403 + POLARIZATION ENERGY -0.0026552981 + DISPERSION ENERGY -0.0173897267 + EXCHANGE REPULSION ENERGY 0.0301401961 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0061420310 + + + REFERENCE ENERGY 0.0061408841 + COMPUTED ENERGY 0.0061420310 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 5.07512987E-03 3.30337631E-03 -6.86669933E-04 +N F0001 5.07404205E-03 3.30213870E-03 -6.86378136E-04 MATCH +A D0001 4.18248773E-05 -5.57978821E-03 -2.18094951E-03 +N D0001 4.23171463E-05 -5.57969541E-03 -2.18105938E-03 MATCH +A F0002 2.40426607E-04 -3.79847406E-03 1.75663424E-04 +N F0002 2.40679285E-04 -3.79862956E-03 1.75417582E-04 MATCH +A D0002 -5.87880050E-03 -5.72202248E-03 6.15277143E-03 +N D0002 -5.87773433E-03 -5.72173072E-03 6.15179381E-03 MATCH +A F0003 -7.09470639E-03 -3.88899452E-03 -1.49275107E-03 +N F0003 -7.09428730E-03 -3.88872102E-03 -1.49239605E-03 MATCH +A D0003 -4.67857870E-03 -1.11088665E-03 4.03854994E-03 +N D0003 -4.67895672E-03 -1.11098941E-03 4.03802514E-03 MATCH +A F0004 -5.09987678E-03 -4.17737561E-03 8.77498932E-04 +N F0004 -5.09908181E-03 -4.17566201E-03 8.77472397E-04 MATCH +A D0004 -2.55312764E-03 2.85064413E-03 -1.68366539E-03 +N D0004 -2.55351952E-03 2.84969355E-03 -1.68400302E-03 MATCH +A F0005 -1.71793066E-03 2.29313890E-03 -8.25583318E-04 +N F0005 -1.71798379E-03 2.29303727E-03 -8.25376250E-04 MATCH +A D0005 -7.88145457E-03 1.56926254E-02 -7.15999543E-03 +N D0005 -7.87921629E-03 1.56924019E-02 -7.15843027E-03 MATCH +A F0006 6.13027643E-03 2.42194020E-03 -5.81743991E-04 +N F0006 6.12972029E-03 2.42185741E-03 -5.82060016E-04 MATCH +A D0006 7.48348158E-03 -2.96307054E-03 3.18400802E-03 +N D0006 7.48300662E-03 -2.96346069E-03 3.18539673E-03 MATCH +A F0007 6.69655194E-04 -9.63616133E-05 -2.44537279E-03 +N F0007 6.69648464E-04 -9.63566142E-05 -2.44536147E-03 MATCH +A D0007 -1.17235008E-03 -4.43743155E-04 -3.66299805E-03 +N D0007 -1.17224505E-03 -4.43718548E-04 -3.66278534E-03 MATCH +A F0008 -4.98816041E-04 -1.13751109E-04 3.40241865E-03 +N F0008 -4.98541149E-04 -1.14231627E-04 3.40216905E-03 MATCH +A D0008 4.56102235E-03 -3.86472285E-03 9.56898614E-03 +N D0008 4.56217109E-03 -3.86390548E-03 9.57053311E-03 MATCH +A F0009 2.29584177E-03 4.05650150E-03 1.57654010E-03 +N F0009 2.29580400E-03 4.05656763E-03 1.57651313E-03 MATCH +A D0009 3.76197026E-03 -8.74703468E-04 5.42879706E-03 +N D0009 3.76175077E-03 -8.74765153E-04 5.42841717E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/atom_coord.out.y b/tests/atom_coord.out.y new file mode 100644 index 00000000..f098283f --- /dev/null +++ b/tests/atom_coord.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:03 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00614088 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531403 + POLARIZATION ENERGY -0.0026552981 + DISPERSION ENERGY -0.0173897267 + EXCHANGE REPULSION ENERGY 0.0301401961 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0061420310 + + + REFERENCE ENERGY 0.0061408841 + COMPUTED ENERGY 0.0061420310 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 5.07512986E-03 3.30337631E-03 -6.86669933E-04 +N F0001 5.07404215E-03 3.30213872E-03 -6.86378182E-04 MATCH +A D0001 4.18248773E-05 -5.57978821E-03 -2.18094951E-03 +N D0001 4.23171394E-05 -5.57969541E-03 -2.18105937E-03 MATCH +A F0002 2.40426607E-04 -3.79847406E-03 1.75663424E-04 +N F0002 2.40679299E-04 -3.79862957E-03 1.75417594E-04 MATCH +A D0002 -5.87880050E-03 -5.72202248E-03 6.15277143E-03 +N D0002 -5.87773432E-03 -5.72173072E-03 6.15179381E-03 MATCH +A F0003 -7.09470639E-03 -3.88899452E-03 -1.49275107E-03 +N F0003 -7.09428730E-03 -3.88872103E-03 -1.49239607E-03 MATCH +A D0003 -4.67857870E-03 -1.11088665E-03 4.03854994E-03 +N D0003 -4.67895674E-03 -1.11098940E-03 4.03802514E-03 MATCH +A F0004 -5.09987678E-03 -4.17737561E-03 8.77498932E-04 +N F0004 -5.09908177E-03 -4.17566204E-03 8.77472457E-04 MATCH +A D0004 -2.55312764E-03 2.85064413E-03 -1.68366539E-03 +N D0004 -2.55351952E-03 2.84969355E-03 -1.68400303E-03 MATCH +A F0005 -1.71793066E-03 2.29313890E-03 -8.25583319E-04 +N F0005 -1.71798381E-03 2.29303725E-03 -8.25376260E-04 MATCH +A D0005 -7.88145457E-03 1.56926254E-02 -7.15999543E-03 +N D0005 -7.87921631E-03 1.56924019E-02 -7.15843028E-03 MATCH +A F0006 6.13027643E-03 2.42194020E-03 -5.81743991E-04 +N F0006 6.12972025E-03 2.42185732E-03 -5.82059996E-04 MATCH +A D0006 7.48348158E-03 -2.96307054E-03 3.18400802E-03 +N D0006 7.48300664E-03 -2.96346069E-03 3.18539673E-03 MATCH +A F0007 6.69655194E-04 -9.63616133E-05 -2.44537279E-03 +N F0007 6.69648480E-04 -9.63566228E-05 -2.44536148E-03 MATCH +A D0007 -1.17235008E-03 -4.43743155E-04 -3.66299805E-03 +N D0007 -1.17224504E-03 -4.43718552E-04 -3.66278534E-03 MATCH +A F0008 -4.98816041E-04 -1.13751109E-04 3.40241865E-03 +N F0008 -4.98541189E-04 -1.14231662E-04 3.40216911E-03 MATCH +A D0008 4.56102235E-03 -3.86472285E-03 9.56898614E-03 +N D0008 4.56217109E-03 -3.86390549E-03 9.57053309E-03 MATCH +A F0009 2.29584177E-03 4.05650150E-03 1.57654010E-03 +N F0009 2.29580391E-03 4.05656761E-03 1.57651312E-03 MATCH +A D0009 3.76197026E-03 -8.74703468E-04 5.42879706E-03 +N D0009 3.76175077E-03 -8.74765152E-04 5.42841717E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 +TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/constraint_1.out.x b/tests/constraint_1.out.x new file mode 100644 index 00000000..6b6cae1b --- /dev/null +++ b/tests/constraint_1.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000228001 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002280010 + + + REFERENCE ENERGY 0.0002280010 + COMPUTED ENERGY 0.0002280010 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.18764173E-05 -1.92655616E-03 -1.93816164E-03 +N F0001 7.18743020E-05 -1.92655609E-03 -1.93816162E-03 MATCH +A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 +N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH +A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 +N F0002 -7.18743020E-05 3.68299659E-05 4.84354971E-05 MATCH +A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_1.out.y b/tests/constraint_1.out.y new file mode 100644 index 00000000..d7779de8 --- /dev/null +++ b/tests/constraint_1.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000228001 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002280010 + + + REFERENCE ENERGY 0.0002280010 + COMPUTED ENERGY 0.0002280010 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.18764173E-05 -1.92655616E-03 -1.93816164E-03 +N F0001 7.18743020E-05 -1.92655609E-03 -1.93816162E-03 MATCH +A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 +N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH +A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 +N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH +A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_2.out.x b/tests/constraint_2.out.x new file mode 100644 index 00000000..fc48a99e --- /dev/null +++ b/tests/constraint_2.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00190517 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001954597 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000677948 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0019061620 + + + REFERENCE ENERGY 0.0019051720 + COMPUTED ENERGY 0.0019061620 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 +N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH +A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 +N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH +A F0002 -1.02038972E-04 -1.12498029E-04 -1.89335595E-02 +N F0002 -1.02038929E-04 -1.12497973E-04 -1.89335594E-02 MATCH +A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 +N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_2.out.y b/tests/constraint_2.out.y new file mode 100644 index 00000000..82a2a503 --- /dev/null +++ b/tests/constraint_2.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00190517 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001954597 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000677948 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0019061620 + + + REFERENCE ENERGY 0.0019051720 + COMPUTED ENERGY 0.0019061620 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 +N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH +A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 +N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH +A F0002 -1.02038972E-04 -1.12498029E-04 -1.89335595E-02 +N F0002 -1.02038929E-04 -1.12497973E-04 -1.89335594E-02 MATCH +A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 +N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_3.out.x b/tests/constraint_3.out.x new file mode 100644 index 00000000..e386f211 --- /dev/null +++ b/tests/constraint_3.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.144894 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026552983 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.1448936577 + + + REFERENCE ENERGY 0.1448936577 + COMPUTED ENERGY 0.1448936577 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.20805798E-02 2.63091450E-02 -1.24499432E-01 +N F0001 -6.20816698E-02 2.63079086E-02 -1.24499140E-01 MATCH +A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 +N D0001 4.23140609E-05 -5.57969473E-03 -2.18105768E-03 MATCH +A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 +N F0002 2.40679878E-04 -3.79862865E-03 1.75417269E-04 MATCH +A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 +N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH +A F0003 -4.41256063E-02 -7.96461295E-02 1.49736278E-02 +N F0003 -4.41251889E-02 -7.96458573E-02 1.49739808E-02 MATCH +A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 +N D0003 -4.67896066E-03 -1.11098921E-03 4.03802478E-03 MATCH +A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 +N F0004 -5.09908590E-03 -4.17565731E-03 8.77473801E-04 MATCH +A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 +N D0004 -2.55352965E-03 2.84969283E-03 -1.68401507E-03 MATCH +A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 +N F0005 -1.71798372E-03 2.29303806E-03 -8.25374482E-04 MATCH +A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 +N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH +A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 +N F0006 6.12972317E-03 2.42185994E-03 -5.82058475E-04 MATCH +A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 +N D0006 7.48299690E-03 -2.96346067E-03 3.18538191E-03 MATCH +A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 +N F0007 6.69648027E-04 -9.63567981E-05 -2.44536273E-03 MATCH +A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 +N D0007 -1.17224565E-03 -4.43718398E-04 -3.66278693E-03 MATCH +A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 +N F0008 -4.98535100E-04 -1.14237171E-04 3.40216621E-03 MATCH +A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 +N D0008 4.56217252E-03 -3.86390817E-03 9.57053161E-03 MATCH +A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 +N F0009 2.29580343E-03 4.05656691E-03 1.57651430E-03 MATCH +A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 +N D0009 3.76174789E-03 -8.74766391E-04 5.42841681E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:43 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_3.out.y b/tests/constraint_3.out.y new file mode 100644 index 00000000..22ecbfa7 --- /dev/null +++ b/tests/constraint_3.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.144894 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026552983 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.1448936577 + + + REFERENCE ENERGY 0.1448936577 + COMPUTED ENERGY 0.1448936577 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.20805798E-02 2.63091450E-02 -1.24499432E-01 +N F0001 -6.20816698E-02 2.63079086E-02 -1.24499140E-01 MATCH +A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 +N D0001 4.23140584E-05 -5.57969471E-03 -2.18105769E-03 MATCH +A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 +N F0002 2.40679826E-04 -3.79862868E-03 1.75417294E-04 MATCH +A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 +N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH +A F0003 -4.41256063E-02 -7.96461295E-02 1.49736278E-02 +N F0003 -4.41251890E-02 -7.96458573E-02 1.49739808E-02 MATCH +A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 +N D0003 -4.67896066E-03 -1.11098922E-03 4.03802479E-03 MATCH +A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 +N F0004 -5.09908587E-03 -4.17565736E-03 8.77473857E-04 MATCH +A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 +N D0004 -2.55352965E-03 2.84969283E-03 -1.68401508E-03 MATCH +A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 +N F0005 -1.71798374E-03 2.29303808E-03 -8.25374426E-04 MATCH +A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 +N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH +A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 +N F0006 6.12972314E-03 2.42185988E-03 -5.82058443E-04 MATCH +A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 +N D0006 7.48299690E-03 -2.96346067E-03 3.18538192E-03 MATCH +A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 +N F0007 6.69648096E-04 -9.63569200E-05 -2.44536276E-03 MATCH +A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 +N D0007 -1.17224565E-03 -4.43718399E-04 -3.66278695E-03 MATCH +A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 +N F0008 -4.98535162E-04 -1.14237125E-04 3.40216623E-03 MATCH +A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 +N D0008 4.56217251E-03 -3.86390818E-03 9.57053161E-03 MATCH +A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 +N F0009 2.29580347E-03 4.05656696E-03 1.57651431E-03 MATCH +A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 +N D0009 3.76174788E-03 -8.74766390E-04 5.42841682E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 +TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/disp_1a.out.x b/tests/disp_1a.out.x new file mode 100644 index 00000000..1dfa48eb --- /dev/null +++ b/tests/disp_1a.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -9.89033e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000989033 + + + REFERENCE ENERGY -0.0000989033 + COMPUTED ENERGY -0.0000989033 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.24693704E-05 2.16014585E-07 -4.04925770E-07 +N F0001 -6.24693919E-05 2.16014538E-07 -4.04925681E-07 MATCH +A D0001 4.14459325E-06 -2.19236374E-06 -4.93371567E-07 +N D0001 4.14423662E-06 -2.19229983E-06 -4.93280902E-07 MATCH +A F0002 6.24693704E-05 -2.16014585E-07 4.04925770E-07 +N F0002 6.24693919E-05 -2.16014538E-07 4.04925681E-07 MATCH +A D0002 -2.10355122E-06 -6.12673940E-06 -8.15270156E-07 +N D0002 -2.10340095E-06 -6.12623840E-06 -8.15147829E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1a.out.y b/tests/disp_1a.out.y new file mode 100644 index 00000000..a0632b2d --- /dev/null +++ b/tests/disp_1a.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -9.89033e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000989033 + + + REFERENCE ENERGY -0.0000989033 + COMPUTED ENERGY -0.0000989033 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.24693704E-05 2.16014585E-07 -4.04925770E-07 +N F0001 -6.24693919E-05 2.16014538E-07 -4.04925681E-07 MATCH +A D0001 4.14459325E-06 -2.19236374E-06 -4.93371567E-07 +N D0001 4.14423662E-06 -2.19229983E-06 -4.93280902E-07 MATCH +A F0002 6.24693704E-05 -2.16014585E-07 4.04925770E-07 +N F0002 6.24693919E-05 -2.16014538E-07 4.04925681E-07 MATCH +A D0002 -2.10355122E-06 -6.12673940E-06 -8.15270156E-07 +N D0002 -2.10340095E-06 -6.12623840E-06 -8.15147829E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1b.out.x b/tests/disp_1b.out.x new file mode 100644 index 00000000..acfb296f --- /dev/null +++ b/tests/disp_1b.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.000100727 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0001007275 + + + REFERENCE ENERGY -0.0001007275 + COMPUTED ENERGY -0.0001007275 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.52998151E-05 2.48744719E-07 -4.61665122E-07 +N F0001 -6.52998423E-05 2.48744718E-07 -4.61665043E-07 MATCH +A D0001 4.60258652E-06 -2.36102925E-06 -5.98694834E-07 +N D0001 4.60219147E-06 -2.36095928E-06 -5.98592231E-07 MATCH +A F0002 6.52998151E-05 -2.48744719E-07 4.61665122E-07 +N F0002 6.52998423E-05 -2.48744718E-07 4.61665043E-07 MATCH +A D0002 -2.25228955E-06 -6.82204364E-06 -9.51986537E-07 +N D0002 -2.25212784E-06 -6.82148506E-06 -9.51845374E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1b.out.y b/tests/disp_1b.out.y new file mode 100644 index 00000000..dda6501d --- /dev/null +++ b/tests/disp_1b.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.000100727 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0001007275 + + + REFERENCE ENERGY -0.0001007275 + COMPUTED ENERGY -0.0001007275 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.52998151E-05 2.48744719E-07 -4.61665122E-07 +N F0001 -6.52998423E-05 2.48744718E-07 -4.61665043E-07 MATCH +A D0001 4.60258652E-06 -2.36102925E-06 -5.98694834E-07 +N D0001 4.60219147E-06 -2.36095928E-06 -5.98592231E-07 MATCH +A F0002 6.52998151E-05 -2.48744719E-07 4.61665122E-07 +N F0002 6.52998423E-05 -2.48744718E-07 4.61665043E-07 MATCH +A D0002 -2.25228955E-06 -6.82204364E-06 -9.51986537E-07 +N D0002 -2.25212784E-06 -6.82148506E-06 -9.51845374E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1c.out.x b/tests/disp_1c.out.x new file mode 100644 index 00000000..52d53215 --- /dev/null +++ b/tests/disp_1c.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 20.0 20.0 20.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -9.8002e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0000980020 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000980020 + + + REFERENCE ENERGY -0.0000980020 + COMPUTED ENERGY -0.0000980020 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -8.38896517E-05 2.43366322E-07 -4.49760012E-07 +N F0001 -8.38896609E-05 2.43366254E-07 -4.49759889E-07 MATCH +A D0001 4.48674260E-06 -2.29849404E-06 -5.85897161E-07 +N D0001 4.48635784E-06 -2.29842623E-06 -5.85796931E-07 MATCH +A F0002 8.38896517E-05 -2.43366322E-07 4.49760012E-07 +N F0002 8.38896609E-05 -2.43366254E-07 4.49759889E-07 MATCH +A D0002 -2.18726412E-06 -6.64382954E-06 -9.30144171E-07 +N D0002 -2.18711201E-06 -6.64328715E-06 -9.30004602E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1c.out.y b/tests/disp_1c.out.y new file mode 100644 index 00000000..a31d6d05 --- /dev/null +++ b/tests/disp_1c.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 20.0 20.0 20.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -9.8002e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0000980020 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000980020 + + + REFERENCE ENERGY -0.0000980020 + COMPUTED ENERGY -0.0000980020 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -8.38896517E-05 2.43366322E-07 -4.49760012E-07 +N F0001 -8.38896609E-05 2.43366254E-07 -4.49759889E-07 MATCH +A D0001 4.48674260E-06 -2.29849404E-06 -5.85897161E-07 +N D0001 4.48635784E-06 -2.29842623E-06 -5.85796931E-07 MATCH +A F0002 8.38896517E-05 -2.43366322E-07 4.49760012E-07 +N F0002 8.38896609E-05 -2.43366254E-07 4.49759889E-07 MATCH +A D0002 -2.18726412E-06 -6.64382954E-06 -9.30144171E-07 +N D0002 -2.18711201E-06 -6.64328715E-06 -9.30004602E-07 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2a.out.x b/tests/disp_2a.out.x new file mode 100644 index 00000000..6e57d4a1 --- /dev/null +++ b/tests/disp_2a.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00146881 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0014688087 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0014688087 + + + REFERENCE ENERGY -0.0014688094 + COMPUTED ENERGY -0.0014688087 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -7.89262219E-05 1.95234577E-04 1.60997212E-04 +N F0001 -7.89262126E-05 1.95234611E-04 1.60997276E-04 MATCH +A D0001 -3.48209194E-06 4.76012224E-07 -3.48209194E-06 +N D0001 -3.48192603E-06 4.75766002E-07 -3.48192603E-06 MATCH +A F0002 4.07585570E-04 -2.23868834E-04 -4.02201749E-05 +N F0002 4.07585725E-04 -2.23868840E-04 -4.02201808E-05 MATCH +A D0002 5.22552218E-05 3.92434922E-06 -7.90692159E-06 +N D0002 5.22509802E-05 3.92354313E-06 -7.90572543E-06 MATCH +A F0003 9.29746010E-05 -1.13886105E-05 1.29865423E-04 +N F0003 9.29746021E-05 -1.13886056E-05 1.29865436E-04 MATCH +A D0003 -1.23955643E-06 6.60638112E-07 2.71160198E-06 +N D0003 -1.23947561E-06 6.60552005E-07 2.71176946E-06 MATCH +A F0004 5.92309648E-05 5.27110483E-05 -2.24068184E-04 +N F0004 5.92309559E-05 5.27110522E-05 -2.24068261E-04 MATCH +A D0004 -7.48758100E-07 1.33113759E-06 -2.90118243E-06 +N D0004 -7.48711205E-07 1.33085633E-06 -2.90131660E-06 MATCH +A F0005 -4.80864914E-04 -1.26881812E-05 -2.65742758E-05 +N F0005 -4.80865071E-04 -1.26882172E-05 -2.65742705E-05 MATCH +A D0005 -1.30909121E-05 -9.08831405E-06 2.38700612E-05 +N D0005 -1.30888322E-05 -9.08831712E-06 2.38663805E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2a.out.y b/tests/disp_2a.out.y new file mode 100644 index 00000000..3be1f238 --- /dev/null +++ b/tests/disp_2a.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00146881 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0014688087 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0014688087 + + + REFERENCE ENERGY -0.0014688094 + COMPUTED ENERGY -0.0014688087 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -7.89262219E-05 1.95234577E-04 1.60997212E-04 +N F0001 -7.89262126E-05 1.95234611E-04 1.60997276E-04 MATCH +A D0001 -3.48209194E-06 4.76012224E-07 -3.48209194E-06 +N D0001 -3.48192603E-06 4.75766002E-07 -3.48192603E-06 MATCH +A F0002 4.07585570E-04 -2.23868834E-04 -4.02201749E-05 +N F0002 4.07585725E-04 -2.23868840E-04 -4.02201808E-05 MATCH +A D0002 5.22552218E-05 3.92434922E-06 -7.90692159E-06 +N D0002 5.22509802E-05 3.92354313E-06 -7.90572543E-06 MATCH +A F0003 9.29746010E-05 -1.13886105E-05 1.29865423E-04 +N F0003 9.29746021E-05 -1.13886056E-05 1.29865436E-04 MATCH +A D0003 -1.23955643E-06 6.60638112E-07 2.71160198E-06 +N D0003 -1.23947561E-06 6.60552005E-07 2.71176946E-06 MATCH +A F0004 5.92309648E-05 5.27110483E-05 -2.24068184E-04 +N F0004 5.92309559E-05 5.27110522E-05 -2.24068261E-04 MATCH +A D0004 -7.48758100E-07 1.33113759E-06 -2.90118243E-06 +N D0004 -7.48711205E-07 1.33085633E-06 -2.90131660E-06 MATCH +A F0005 -4.80864914E-04 -1.26881812E-05 -2.65742758E-05 +N F0005 -4.80865071E-04 -1.26882172E-05 -2.65742705E-05 MATCH +A D0005 -1.30909121E-05 -9.08831405E-06 2.38700612E-05 +N D0005 -1.30888322E-05 -9.08831712E-06 2.38663805E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2b.out.x b/tests/disp_2b.out.x new file mode 100644 index 00000000..1ae08217 --- /dev/null +++ b/tests/disp_2b.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00158018 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0015801773 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0015801773 + + + REFERENCE ENERGY -0.0015801770 + COMPUTED ENERGY -0.0015801773 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.30818590E-05 2.11564064E-04 1.96839912E-04 +N F0001 -9.30818460E-05 2.11564112E-04 1.96840031E-04 MATCH +A D0001 -3.95212344E-06 2.94678097E-06 -3.95212344E-06 +N D0001 -3.95185776E-06 2.94617366E-06 -3.95185776E-06 MATCH +A F0002 5.04828281E-04 -2.55045248E-04 -4.02885553E-05 +N F0002 5.04829426E-04 -2.55045579E-04 -4.02886231E-05 MATCH +A D0002 8.30889156E-05 8.31009627E-06 -1.08721212E-05 +N D0002 8.30811136E-05 8.30798632E-06 -1.08697956E-05 MATCH +A F0003 1.02495217E-04 -1.53418357E-05 1.41526417E-04 +N F0003 1.02495221E-04 -1.53418305E-05 1.41526437E-04 MATCH +A D0003 -1.27153576E-06 8.48367350E-07 2.94449100E-06 +N D0003 -1.27145879E-06 8.48247412E-07 2.94477611E-06 MATCH +A F0004 6.99720981E-05 5.55816239E-05 -2.66309162E-04 +N F0004 6.99720848E-05 5.55816277E-05 -2.66309300E-04 MATCH +A D0004 -1.07135212E-06 1.93863024E-06 -2.32308472E-06 +N D0004 -1.07129481E-06 1.93807350E-06 -2.32336190E-06 MATCH +A F0005 -5.84213737E-04 3.24139612E-06 -3.17686112E-05 +N F0005 -5.84214886E-04 3.24167028E-06 -3.17685447E-05 MATCH +A D0005 -1.98348087E-05 -1.46566136E-05 3.92919933E-05 +N D0005 -1.98314465E-05 -1.46564730E-05 3.92858646E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2b.out.y b/tests/disp_2b.out.y new file mode 100644 index 00000000..7eb76ba1 --- /dev/null +++ b/tests/disp_2b.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00158018 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0015801773 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0015801773 + + + REFERENCE ENERGY -0.0015801770 + COMPUTED ENERGY -0.0015801773 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.30818590E-05 2.11564064E-04 1.96839912E-04 +N F0001 -9.30818460E-05 2.11564112E-04 1.96840031E-04 MATCH +A D0001 -3.95212344E-06 2.94678097E-06 -3.95212344E-06 +N D0001 -3.95185776E-06 2.94617366E-06 -3.95185776E-06 MATCH +A F0002 5.04828281E-04 -2.55045248E-04 -4.02885553E-05 +N F0002 5.04829426E-04 -2.55045579E-04 -4.02886231E-05 MATCH +A D0002 8.30889156E-05 8.31009627E-06 -1.08721212E-05 +N D0002 8.30811136E-05 8.30798632E-06 -1.08697956E-05 MATCH +A F0003 1.02495217E-04 -1.53418357E-05 1.41526417E-04 +N F0003 1.02495221E-04 -1.53418305E-05 1.41526437E-04 MATCH +A D0003 -1.27153576E-06 8.48367350E-07 2.94449100E-06 +N D0003 -1.27145879E-06 8.48247412E-07 2.94477611E-06 MATCH +A F0004 6.99720981E-05 5.55816239E-05 -2.66309162E-04 +N F0004 6.99720848E-05 5.55816277E-05 -2.66309300E-04 MATCH +A D0004 -1.07135212E-06 1.93863024E-06 -2.32308472E-06 +N D0004 -1.07129481E-06 1.93807350E-06 -2.32336190E-06 MATCH +A F0005 -5.84213737E-04 3.24139612E-06 -3.17686112E-05 +N F0005 -5.84214886E-04 3.24167028E-06 -3.17685447E-05 MATCH +A D0005 -1.98348087E-05 -1.46566136E-05 3.92919933E-05 +N D0005 -1.98314465E-05 -1.46564730E-05 3.92858646E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3a.out.x b/tests/disp_3a.out.x new file mode 100644 index 00000000..bba1bde0 --- /dev/null +++ b/tests/disp_3a.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0173897 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0173897265 + + + REFERENCE ENERGY -0.0173897265 + COMPUTED ENERGY -0.0173897265 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.32312143E-03 -1.20320608E-03 -6.27929991E-04 +N F0001 -1.32312166E-03 -1.20320605E-03 -6.27930224E-04 MATCH +A D0001 -4.03544754E-05 -4.33308022E-05 -1.95544842E-05 +N D0001 -4.03548190E-05 -4.33273320E-05 -1.95515097E-05 MATCH +A F0002 -1.43094427E-03 9.91780466E-04 9.50904538E-04 +N F0002 -1.43094468E-03 9.91780564E-04 9.50904423E-04 MATCH +A D0002 5.70515218E-05 -1.70967614E-04 -6.68206742E-05 +N D0002 5.70429434E-05 -1.70950738E-04 -6.68107493E-05 MATCH +A F0003 1.54704891E-03 8.06272349E-04 5.36171795E-04 +N F0003 1.54704919E-03 8.06272444E-04 5.36171717E-04 MATCH +A D0003 1.24814108E-04 -1.26843277E-04 -6.10924817E-05 +N D0003 1.24805414E-04 -1.26830858E-04 -6.10833140E-05 MATCH +A F0004 3.22743859E-04 2.13710198E-03 -1.01143723E-03 +N F0004 3.22743979E-04 2.13710210E-03 -1.01143756E-03 MATCH +A D0004 -3.82788651E-05 -6.18764871E-05 -4.93461690E-05 +N D0004 -3.82730854E-05 -6.18733667E-05 -4.93387519E-05 MATCH +A F0005 4.21750026E-04 1.00792135E-03 3.78174329E-05 +N F0005 4.21750254E-04 1.00792144E-03 3.78175675E-05 MATCH +A D0005 1.18721213E-03 -5.81735047E-04 7.85045421E-04 +N D0005 1.18710218E-03 -5.81713846E-04 7.84986458E-04 MATCH +A F0006 -1.83818396E-04 -1.50325272E-03 6.35933809E-04 +N F0006 -1.83818275E-04 -1.50325293E-03 6.35934253E-04 MATCH +A D0006 -8.45742984E-06 3.06031540E-05 3.26533789E-05 +N D0006 -8.46225778E-06 3.05998250E-05 3.26436070E-05 MATCH +A F0007 1.62797182E-04 2.74245477E-04 9.23185156E-04 +N F0007 1.62797200E-04 2.74245429E-04 9.23185451E-04 MATCH +A D0007 -2.46296853E-06 -1.79799346E-05 1.16419114E-05 +N D0007 -2.46277899E-06 -1.79784091E-05 1.16398989E-05 MATCH +A F0008 1.48704965E-03 -1.48867667E-03 -1.22530825E-03 +N F0008 1.48704969E-03 -1.48867673E-03 -1.22530846E-03 MATCH +A D0008 -6.56908738E-04 3.25303880E-05 -1.24147996E-03 +N D0008 -6.56860658E-04 3.25584555E-05 -1.24147527E-03 MATCH +A F0009 -1.00350552E-03 -1.02218615E-03 -2.19337257E-04 +N F0009 -1.00350570E-03 -1.02218626E-03 -2.19337166E-04 MATCH +A D0009 -6.66772993E-05 4.87657368E-05 -9.13954305E-06 +N D0009 -6.66737147E-05 4.87630647E-05 -9.13795559E-06 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3a.out.y b/tests/disp_3a.out.y new file mode 100644 index 00000000..c7028515 --- /dev/null +++ b/tests/disp_3a.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms disp +special_terms disp +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0173897 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0173897265 + + + REFERENCE ENERGY -0.0173897265 + COMPUTED ENERGY -0.0173897265 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.32312143E-03 -1.20320608E-03 -6.27929991E-04 +N F0001 -1.32312166E-03 -1.20320605E-03 -6.27930224E-04 MATCH +A D0001 -4.03544754E-05 -4.33308022E-05 -1.95544842E-05 +N D0001 -4.03548190E-05 -4.33273320E-05 -1.95515097E-05 MATCH +A F0002 -1.43094427E-03 9.91780466E-04 9.50904538E-04 +N F0002 -1.43094468E-03 9.91780564E-04 9.50904423E-04 MATCH +A D0002 5.70515218E-05 -1.70967614E-04 -6.68206742E-05 +N D0002 5.70429434E-05 -1.70950738E-04 -6.68107493E-05 MATCH +A F0003 1.54704891E-03 8.06272349E-04 5.36171795E-04 +N F0003 1.54704919E-03 8.06272444E-04 5.36171717E-04 MATCH +A D0003 1.24814108E-04 -1.26843277E-04 -6.10924817E-05 +N D0003 1.24805414E-04 -1.26830858E-04 -6.10833140E-05 MATCH +A F0004 3.22743859E-04 2.13710198E-03 -1.01143723E-03 +N F0004 3.22743979E-04 2.13710210E-03 -1.01143756E-03 MATCH +A D0004 -3.82788651E-05 -6.18764871E-05 -4.93461690E-05 +N D0004 -3.82730854E-05 -6.18733667E-05 -4.93387519E-05 MATCH +A F0005 4.21750026E-04 1.00792135E-03 3.78174329E-05 +N F0005 4.21750254E-04 1.00792144E-03 3.78175675E-05 MATCH +A D0005 1.18721213E-03 -5.81735047E-04 7.85045421E-04 +N D0005 1.18710218E-03 -5.81713846E-04 7.84986458E-04 MATCH +A F0006 -1.83818396E-04 -1.50325272E-03 6.35933809E-04 +N F0006 -1.83818275E-04 -1.50325293E-03 6.35934253E-04 MATCH +A D0006 -8.45742984E-06 3.06031540E-05 3.26533789E-05 +N D0006 -8.46225778E-06 3.05998250E-05 3.26436070E-05 MATCH +A F0007 1.62797182E-04 2.74245477E-04 9.23185156E-04 +N F0007 1.62797200E-04 2.74245429E-04 9.23185451E-04 MATCH +A D0007 -2.46296853E-06 -1.79799346E-05 1.16419114E-05 +N D0007 -2.46277899E-06 -1.79784091E-05 1.16398989E-05 MATCH +A F0008 1.48704965E-03 -1.48867667E-03 -1.22530825E-03 +N F0008 1.48704969E-03 -1.48867673E-03 -1.22530846E-03 MATCH +A D0008 -6.56908738E-04 3.25303880E-05 -1.24147996E-03 +N D0008 -6.56860658E-04 3.25584555E-05 -1.24147527E-03 MATCH +A F0009 -1.00350552E-03 -1.02218615E-03 -2.19337257E-04 +N F0009 -1.00350570E-03 -1.02218626E-03 -2.19337166E-04 MATCH +A D0009 -6.66772993E-05 4.87657368E-05 -9.13954305E-06 +N D0009 -6.66737147E-05 4.87630647E-05 -9.13795559E-06 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3b.out.x b/tests/disp_3b.out.x new file mode 100644 index 00000000..2acdf97e --- /dev/null +++ b/tests/disp_3b.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0220108 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0220107872 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0220107872 + + + REFERENCE ENERGY -0.0220107872 + COMPUTED ENERGY -0.0220107872 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.41001529E-03 -2.20169871E-03 -7.66472351E-04 +N F0001 -2.41002056E-03 -2.20170578E-03 -7.66471460E-04 MATCH +A D0001 -7.59825732E-05 -1.32774486E-04 -3.98349748E-05 +N D0001 -7.59868487E-05 -1.32759430E-04 -3.98291831E-05 MATCH +A F0002 -2.13609536E-03 1.57168407E-03 1.52551248E-03 +N F0002 -2.13610441E-03 1.57168590E-03 1.52551660E-03 MATCH +A D0002 1.07238765E-04 -3.41653952E-04 -1.29989746E-04 +N D0002 1.07222676E-04 -3.41620823E-04 -1.29970006E-04 MATCH +A F0003 2.44861457E-03 1.46418270E-03 8.65958658E-04 +N F0003 2.44862925E-03 1.46419290E-03 8.65964559E-04 MATCH +A D0003 3.63045648E-04 -2.32467637E-04 -1.66141656E-04 +N D0003 3.63024899E-04 -2.32443810E-04 -1.66117381E-04 MATCH +A F0004 8.60944574E-04 3.70687603E-03 -1.25140986E-03 +N F0004 8.60950646E-04 3.70688088E-03 -1.25141370E-03 MATCH +A D0004 -6.29042330E-05 -8.20536447E-06 -8.95452636E-05 +N D0004 -6.29062350E-05 -8.20868083E-06 -8.95360088E-05 MATCH +A F0005 9.10588708E-04 1.40347748E-03 -1.70130759E-04 +N F0005 9.10588752E-04 1.40348217E-03 -1.70134145E-04 MATCH +A D0005 1.85042523E-03 -1.00519875E-03 1.24123215E-03 +N D0005 1.85022926E-03 -1.00516650E-03 1.24111604E-03 MATCH +A F0006 -6.57302662E-04 -2.39976709E-03 8.27460535E-04 +N F0006 -6.57306166E-04 -2.39978243E-03 8.27454998E-04 MATCH +A D0006 4.19293083E-05 6.20298069E-05 1.49472369E-04 +N D0006 4.19112893E-05 6.20182687E-05 1.49450551E-04 MATCH +A F0007 2.10380067E-04 3.68012549E-04 1.31611917E-03 +N F0007 2.10380003E-04 3.68012544E-04 1.31612028E-03 MATCH +A D0007 -4.44498331E-06 -2.68862176E-05 2.74351174E-05 +N D0007 -4.44499628E-06 -2.68838583E-05 2.74302181E-05 MATCH +A F0008 2.28146752E-03 -2.31361377E-03 -1.94622757E-03 +N F0008 2.28146656E-03 -2.31361138E-03 -1.94622683E-03 MATCH +A D0008 -1.12571058E-03 6.52289238E-05 -2.26687877E-03 +N D0008 -1.12559460E-03 6.53088140E-05 -2.26689524E-03 MATCH +A F0009 -1.50858213E-03 -1.59915327E-03 -4.00810307E-04 +N F0009 -1.50858407E-03 -1.59915481E-03 -4.00810311E-04 MATCH +A D0009 -1.24592119E-04 9.67878546E-05 -2.09973121E-05 +N D0009 -1.24583612E-04 9.67826560E-05 -2.09940298E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3b.out.y b/tests/disp_3b.out.y new file mode 100644 index 00000000..ef096c6f --- /dev/null +++ b/tests/disp_3b.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms disp +special_terms disp +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0220108 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY -0.0220107872 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0220107872 + + + REFERENCE ENERGY -0.0220107872 + COMPUTED ENERGY -0.0220107872 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.41001529E-03 -2.20169871E-03 -7.66472351E-04 +N F0001 -2.41002056E-03 -2.20170578E-03 -7.66471460E-04 MATCH +A D0001 -7.59825732E-05 -1.32774486E-04 -3.98349748E-05 +N D0001 -7.59868487E-05 -1.32759430E-04 -3.98291831E-05 MATCH +A F0002 -2.13609536E-03 1.57168407E-03 1.52551248E-03 +N F0002 -2.13610441E-03 1.57168590E-03 1.52551660E-03 MATCH +A D0002 1.07238765E-04 -3.41653952E-04 -1.29989746E-04 +N D0002 1.07222676E-04 -3.41620823E-04 -1.29970006E-04 MATCH +A F0003 2.44861457E-03 1.46418270E-03 8.65958658E-04 +N F0003 2.44862925E-03 1.46419290E-03 8.65964559E-04 MATCH +A D0003 3.63045648E-04 -2.32467637E-04 -1.66141656E-04 +N D0003 3.63024899E-04 -2.32443810E-04 -1.66117381E-04 MATCH +A F0004 8.60944574E-04 3.70687603E-03 -1.25140986E-03 +N F0004 8.60950646E-04 3.70688088E-03 -1.25141370E-03 MATCH +A D0004 -6.29042330E-05 -8.20536447E-06 -8.95452636E-05 +N D0004 -6.29062350E-05 -8.20868083E-06 -8.95360088E-05 MATCH +A F0005 9.10588708E-04 1.40347748E-03 -1.70130759E-04 +N F0005 9.10588752E-04 1.40348217E-03 -1.70134145E-04 MATCH +A D0005 1.85042523E-03 -1.00519875E-03 1.24123215E-03 +N D0005 1.85022926E-03 -1.00516650E-03 1.24111604E-03 MATCH +A F0006 -6.57302662E-04 -2.39976709E-03 8.27460535E-04 +N F0006 -6.57306166E-04 -2.39978243E-03 8.27454998E-04 MATCH +A D0006 4.19293083E-05 6.20298069E-05 1.49472369E-04 +N D0006 4.19112893E-05 6.20182687E-05 1.49450551E-04 MATCH +A F0007 2.10380067E-04 3.68012549E-04 1.31611917E-03 +N F0007 2.10380003E-04 3.68012544E-04 1.31612028E-03 MATCH +A D0007 -4.44498331E-06 -2.68862176E-05 2.74351174E-05 +N D0007 -4.44499628E-06 -2.68838583E-05 2.74302181E-05 MATCH +A F0008 2.28146752E-03 -2.31361377E-03 -1.94622757E-03 +N F0008 2.28146656E-03 -2.31361138E-03 -1.94622683E-03 MATCH +A D0008 -1.12571058E-03 6.52289238E-05 -2.26687877E-03 +N D0008 -1.12559460E-03 6.53088140E-05 -2.26689524E-03 MATCH +A F0009 -1.50858213E-03 -1.59915327E-03 -4.00810307E-04 +N F0009 -1.50858407E-03 -1.59915481E-03 -4.00810311E-04 MATCH +A D0009 -1.24592119E-04 9.67878546E-05 -2.09973121E-05 +N D0009 -1.24583612E-04 9.67826560E-05 -2.09940298E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:09 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/efield.out.x b/tests/efield.out.x new file mode 100644 index 00000000..04665a0c --- /dev/null +++ b/tests/efield.out.x @@ -0,0 +1,141 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type efield +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ELECTRIC FIELD JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001904661 + + +COORDINATES ARE IN ANGSTROMS +ELECTRIC FIELD IS IN ATOMIC UNITS + +FIELD FOR ATOM A01O1 ON FRAGMENT 1 + COORD -0.02665657 0.00654545 -0.05673948 + FIELD -0.00065466 0.00001103 -0.00006038 + +FIELD FOR ATOM A02H2 ON FRAGMENT 1 + COORD 0.57692576 0.59893787 0.35366788 + FIELD -0.00092839 0.00017312 -0.00004544 + +FIELD FOR ATOM A03H3 ON FRAGMENT 1 + COORD -0.15386681 -0.70281891 0.54682855 + FIELD -0.00064432 -0.00008050 0.00002504 + +FIELD FOR ATOM A01N1 ON FRAGMENT 2 + COORD 5.05508742 0.01629557 0.02629110 + FIELD 0.00061847 -0.00027305 -0.00096635 + +FIELD FOR ATOM A02H2 ON FRAGMENT 2 + COORD 5.12838186 -0.86701660 -0.43473345 + FIELD 0.00015273 -0.00024977 -0.00091658 + +FIELD FOR ATOM A03H3 ON FRAGMENT 2 + COORD 4.76846525 0.69484778 -0.64866870 + FIELD 0.00039143 -0.00025251 -0.00121331 + +FIELD FOR ATOM A04H4 ON FRAGMENT 2 + COORD 4.33774920 -0.05424749 0.71810440 + FIELD 0.00152883 -0.00052606 -0.00114057 + +ELECTRIC FIELD JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/efield.out.y b/tests/efield.out.y new file mode 100644 index 00000000..66c8dcb1 --- /dev/null +++ b/tests/efield.out.y @@ -0,0 +1,141 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:09 2025 + +SIMULATION SETTINGS + +run_type efield +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ELECTRIC FIELD JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001904661 + + +COORDINATES ARE IN ANGSTROMS +ELECTRIC FIELD IS IN ATOMIC UNITS + +FIELD FOR ATOM A01O1 ON FRAGMENT 1 + COORD -0.02665657 0.00654545 -0.05673948 + FIELD -0.00065466 0.00001103 -0.00006038 + +FIELD FOR ATOM A02H2 ON FRAGMENT 1 + COORD 0.57692576 0.59893787 0.35366788 + FIELD -0.00092839 0.00017312 -0.00004544 + +FIELD FOR ATOM A03H3 ON FRAGMENT 1 + COORD -0.15386681 -0.70281891 0.54682855 + FIELD -0.00064432 -0.00008050 0.00002504 + +FIELD FOR ATOM A01N1 ON FRAGMENT 2 + COORD 5.05508742 0.01629557 0.02629110 + FIELD 0.00061847 -0.00027305 -0.00096635 + +FIELD FOR ATOM A02H2 ON FRAGMENT 2 + COORD 5.12838186 -0.86701660 -0.43473345 + FIELD 0.00015273 -0.00024977 -0.00091658 + +FIELD FOR ATOM A03H3 ON FRAGMENT 2 + COORD 4.76846525 0.69484778 -0.64866870 + FIELD 0.00039143 -0.00025251 -0.00121331 + +FIELD FOR ATOM A04H4 ON FRAGMENT 2 + COORD 4.33774920 -0.05424749 0.71810440 + FIELD 0.00152883 -0.00052606 -0.00114057 + +ELECTRIC FIELD JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:09 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1a.out.x b/tests/elec_1a.out.x new file mode 100644 index 00000000..115bc6eb --- /dev/null +++ b/tests/elec_1a.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000290048 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002900482 + + + REFERENCE ENERGY 0.0002900482 + COMPUTED ENERGY 0.0002900482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.16280317E-04 -3.67992103E-05 -4.78939846E-05 +N F0001 1.16280337E-04 -3.67992066E-05 -4.78939907E-05 MATCH +A D0001 -2.32926600E-04 5.22247721E-04 -1.46831290E-04 +N D0001 -2.32904240E-04 5.22232875E-04 -1.46839840E-04 MATCH +A F0002 -1.16280317E-04 3.67992103E-05 4.78939846E-05 +N F0002 -1.16280337E-04 3.67992066E-05 4.78939907E-05 MATCH +A D0002 -1.14775545E-04 1.10301793E-04 1.31095401E-04 +N D0002 -1.14777391E-04 1.10236838E-04 1.31076067E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1a.out.y b/tests/elec_1a.out.y new file mode 100644 index 00000000..3143d77a --- /dev/null +++ b/tests/elec_1a.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000290048 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002900482 + + + REFERENCE ENERGY 0.0002900482 + COMPUTED ENERGY 0.0002900482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.16280317E-04 -3.67992103E-05 -4.78939846E-05 +N F0001 1.16280337E-04 -3.67992066E-05 -4.78939907E-05 MATCH +A D0001 -2.32926600E-04 5.22247721E-04 -1.46831290E-04 +N D0001 -2.32904240E-04 5.22232875E-04 -1.46839840E-04 MATCH +A F0002 -1.16280317E-04 3.67992103E-05 4.78939846E-05 +N F0002 -1.16280337E-04 3.67992066E-05 4.78939907E-05 MATCH +A D0002 -1.14775545E-04 1.10301793E-04 1.31095401E-04 +N D0002 -1.14777391E-04 1.10236838E-04 1.31076067E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1b.out.x b/tests/elec_1b.out.x new file mode 100644 index 00000000..f759f94f --- /dev/null +++ b/tests/elec_1b.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000291096 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002919027 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000008066 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002910961 + + + REFERENCE ENERGY 0.0002910961 + COMPUTED ENERGY 0.0002910961 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.18090925E-04 -3.67045299E-05 -4.77799558E-05 +N F0001 1.18091053E-04 -3.67045304E-05 -4.77799616E-05 MATCH +A D0001 -2.32435168E-04 5.21719581E-04 -1.46737517E-04 +N D0001 -2.32412835E-04 5.21704727E-04 -1.46746046E-04 MATCH +A F0002 -1.18090925E-04 3.67045299E-05 4.77799558E-05 +N F0002 -1.18091053E-04 3.67045304E-05 4.77799616E-05 MATCH +A D0002 -1.14372377E-04 1.10741481E-04 1.31037051E-04 +N D0002 -1.14374562E-04 1.10676419E-04 1.31017828E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1b.out.y b/tests/elec_1b.out.y new file mode 100644 index 00000000..8c5c7505 --- /dev/null +++ b/tests/elec_1b.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000291096 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002919027 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000008066 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002910961 + + + REFERENCE ENERGY 0.0002910961 + COMPUTED ENERGY 0.0002910961 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.18090925E-04 -3.67045299E-05 -4.77799558E-05 +N F0001 1.18091053E-04 -3.67045304E-05 -4.77799616E-05 MATCH +A D0001 -2.32435168E-04 5.21719581E-04 -1.46737517E-04 +N D0001 -2.32412835E-04 5.21704727E-04 -1.46746046E-04 MATCH +A F0002 -1.18090925E-04 3.67045299E-05 4.77799558E-05 +N F0002 -1.18091053E-04 3.67045304E-05 4.77799616E-05 MATCH +A D0002 -1.14372377E-04 1.10741481E-04 1.31037051E-04 +N D0002 -1.14374562E-04 1.10676419E-04 1.31017828E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1c.out.x b/tests/elec_1c.out.x new file mode 100644 index 00000000..f494a52d --- /dev/null +++ b/tests/elec_1c.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp off +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 20.0 20.0 20.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000283958 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002839577 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002839577 + + + REFERENCE ENERGY 0.0002839577 + COMPUTED ENERGY 0.0002839577 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.75186737E-04 -3.57665842E-05 -4.64891201E-05 +N F0001 1.75186804E-04 -3.57665792E-05 -4.64891244E-05 MATCH +A D0001 -2.26370251E-04 5.07628429E-04 -1.42683986E-04 +N D0001 -2.26348508E-04 5.07613992E-04 -1.42692300E-04 MATCH +A F0002 -1.75186737E-04 3.57665842E-05 4.64891201E-05 +N F0002 -1.75186804E-04 3.57665792E-05 4.64891244E-05 MATCH +A D0002 -1.11574992E-04 1.07752182E-04 1.27621192E-04 +N D0002 -1.11576782E-04 1.07688998E-04 1.27602372E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1c.out.y b/tests/elec_1c.out.y new file mode 100644 index 00000000..ac6dd013 --- /dev/null +++ b/tests/elec_1c.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp off +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 20.0 20.0 20.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000283958 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002839577 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002839577 + + + REFERENCE ENERGY 0.0002839577 + COMPUTED ENERGY 0.0002839577 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.75186737E-04 -3.57665842E-05 -4.64891201E-05 +N F0001 1.75186804E-04 -3.57665792E-05 -4.64891244E-05 MATCH +A D0001 -2.26370251E-04 5.07628429E-04 -1.42683986E-04 +N D0001 -2.26348508E-04 5.07613992E-04 -1.42692300E-04 MATCH +A F0002 -1.75186737E-04 3.57665842E-05 4.64891201E-05 +N F0002 -1.75186804E-04 3.57665792E-05 4.64891244E-05 MATCH +A D0002 -1.11574992E-04 1.07752182E-04 1.27621192E-04 +N D0002 -1.11576782E-04 1.07688998E-04 1.27602372E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2a.out.x b/tests/elec_2a.out.x new file mode 100644 index 00000000..b7dd2618 --- /dev/null +++ b/tests/elec_2a.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00158655 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015865518 + + + REFERENCE ENERGY 0.0015865516 + COMPUTED ENERGY 0.0015865518 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.05934703E-04 -8.22499634E-04 -1.77646550E-03 +N F0001 -2.05934778E-04 -8.22499625E-04 -1.77646559E-03 MATCH +A D0001 -2.66564817E-03 5.82811578E-04 -2.66564817E-03 +N D0001 -2.66561167E-03 5.82728089E-04 -2.66561167E-03 MATCH +A F0002 -1.22047459E-04 1.14918518E-04 -3.97857362E-04 +N F0002 -1.22046997E-04 1.14918476E-04 -3.97857330E-04 MATCH +A D0002 2.44681449E-05 5.82117859E-04 -3.96015204E-04 +N D0002 2.44735500E-05 5.82166923E-04 -3.95951149E-04 MATCH +A F0003 5.00556413E-04 3.99451574E-04 7.18279188E-04 +N F0003 5.00556382E-04 3.99451597E-04 7.18279226E-04 MATCH +A D0003 -4.50442137E-04 -5.41535813E-04 1.41655396E-03 +N D0003 -4.50417629E-04 -5.41541426E-04 1.41652703E-03 MATCH +A F0004 -9.53467763E-05 4.08191100E-04 1.06950246E-03 +N F0004 -9.53467121E-05 4.08191077E-04 1.06950255E-03 MATCH +A D0004 5.86130382E-04 1.12683626E-04 2.04128747E-03 +N D0004 5.86120770E-04 1.12710900E-04 2.04124277E-03 MATCH +A F0005 -7.72274751E-05 -1.00061558E-04 3.86541220E-04 +N F0005 -7.72278956E-05 -1.00061524E-04 3.86541141E-04 MATCH +A D0005 -1.12392653E-03 -2.45607314E-04 6.88457725E-04 +N D0005 -1.12378674E-03 -2.45567397E-04 6.88357646E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2a.out.y b/tests/elec_2a.out.y new file mode 100644 index 00000000..3166e3c8 --- /dev/null +++ b/tests/elec_2a.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00158655 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015865518 + + + REFERENCE ENERGY 0.0015865516 + COMPUTED ENERGY 0.0015865518 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.05934703E-04 -8.22499634E-04 -1.77646550E-03 +N F0001 -2.05934778E-04 -8.22499625E-04 -1.77646559E-03 MATCH +A D0001 -2.66564817E-03 5.82811578E-04 -2.66564817E-03 +N D0001 -2.66561167E-03 5.82728089E-04 -2.66561167E-03 MATCH +A F0002 -1.22047459E-04 1.14918518E-04 -3.97857362E-04 +N F0002 -1.22046997E-04 1.14918476E-04 -3.97857330E-04 MATCH +A D0002 2.44681449E-05 5.82117859E-04 -3.96015204E-04 +N D0002 2.44735500E-05 5.82166923E-04 -3.95951149E-04 MATCH +A F0003 5.00556413E-04 3.99451574E-04 7.18279188E-04 +N F0003 5.00556382E-04 3.99451597E-04 7.18279226E-04 MATCH +A D0003 -4.50442137E-04 -5.41535813E-04 1.41655396E-03 +N D0003 -4.50417629E-04 -5.41541426E-04 1.41652703E-03 MATCH +A F0004 -9.53467763E-05 4.08191100E-04 1.06950246E-03 +N F0004 -9.53467121E-05 4.08191077E-04 1.06950255E-03 MATCH +A D0004 5.86130382E-04 1.12683626E-04 2.04128747E-03 +N D0004 5.86120770E-04 1.12710900E-04 2.04124277E-03 MATCH +A F0005 -7.72274751E-05 -1.00061558E-04 3.86541220E-04 +N F0005 -7.72278956E-05 -1.00061524E-04 3.86541141E-04 MATCH +A D0005 -1.12392653E-03 -2.45607314E-04 6.88457725E-04 +N D0005 -1.12378674E-03 -2.45567397E-04 6.88357646E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2b.out.x b/tests/elec_2b.out.x new file mode 100644 index 00000000..5aa7b5b7 --- /dev/null +++ b/tests/elec_2b.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00170492 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0017732424 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000683149 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0017049276 + + + REFERENCE ENERGY 0.0017049246 + COMPUTED ENERGY 0.0017049276 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.95758173E-04 -8.33694983E-04 -1.80005115E-03 +N F0001 -1.95758321E-04 -8.33695090E-04 -1.80005134E-03 MATCH +A D0001 -2.66763691E-03 5.81492186E-04 -2.66763691E-03 +N D0001 -2.66760061E-03 5.81408336E-04 -2.66760061E-03 MATCH +A F0002 -2.60308905E-04 1.51224047E-04 -3.89677924E-04 +N F0002 -2.60330706E-04 1.51231717E-04 -3.89676534E-04 MATCH +A D0002 2.36266984E-05 5.86620911E-04 -3.96436815E-04 +N D0002 2.36516571E-05 5.86687138E-04 -3.96390555E-04 MATCH +A F0003 4.93295714E-04 4.02035304E-04 7.08754447E-04 +N F0003 4.93295671E-04 4.02035349E-04 7.08754456E-04 MATCH +A D0003 -4.49766794E-04 -5.40906479E-04 1.41600140E-03 +N D0003 -4.49742291E-04 -5.40912035E-04 1.41597467E-03 MATCH +A F0004 -1.03515532E-04 4.06500873E-04 1.09887028E-03 +N F0004 -1.03515425E-04 4.06500847E-04 1.09887048E-03 MATCH +A D0004 5.84537827E-04 1.20797792E-04 2.04288497E-03 +N D0004 5.84528266E-04 1.20824070E-04 2.04284008E-03 MATCH +A F0005 6.62868958E-05 -1.26065241E-04 3.82104349E-04 +N F0005 6.63087812E-05 -1.26072823E-04 3.82102936E-04 MATCH +A D0005 -1.13040988E-03 -2.56664314E-04 7.15438503E-04 +N D0005 -1.13026681E-03 -2.56624986E-04 7.15333792E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2b.out.y b/tests/elec_2b.out.y new file mode 100644 index 00000000..78b7b654 --- /dev/null +++ b/tests/elec_2b.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00170492 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0017732424 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000683149 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0017049276 + + + REFERENCE ENERGY 0.0017049246 + COMPUTED ENERGY 0.0017049276 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.95758173E-04 -8.33694983E-04 -1.80005115E-03 +N F0001 -1.95758321E-04 -8.33695090E-04 -1.80005134E-03 MATCH +A D0001 -2.66763691E-03 5.81492186E-04 -2.66763691E-03 +N D0001 -2.66760061E-03 5.81408336E-04 -2.66760061E-03 MATCH +A F0002 -2.60308905E-04 1.51224047E-04 -3.89677924E-04 +N F0002 -2.60330706E-04 1.51231717E-04 -3.89676534E-04 MATCH +A D0002 2.36266984E-05 5.86620911E-04 -3.96436815E-04 +N D0002 2.36516571E-05 5.86687138E-04 -3.96390555E-04 MATCH +A F0003 4.93295714E-04 4.02035304E-04 7.08754447E-04 +N F0003 4.93295671E-04 4.02035349E-04 7.08754456E-04 MATCH +A D0003 -4.49766794E-04 -5.40906479E-04 1.41600140E-03 +N D0003 -4.49742291E-04 -5.40912035E-04 1.41597467E-03 MATCH +A F0004 -1.03515532E-04 4.06500873E-04 1.09887028E-03 +N F0004 -1.03515425E-04 4.06500847E-04 1.09887048E-03 MATCH +A D0004 5.84537827E-04 1.20797792E-04 2.04288497E-03 +N D0004 5.84528266E-04 1.20824070E-04 2.04284008E-03 MATCH +A F0005 6.62868958E-05 -1.26065241E-04 3.82104349E-04 +N F0005 6.63087812E-05 -1.26072823E-04 3.82102936E-04 MATCH +A D0005 -1.13040988E-03 -2.56664314E-04 7.15438503E-04 +N D0005 -1.13026681E-03 -2.56624986E-04 7.15333792E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.1 b/tests/elec_3a.out.1 new file mode 100644 index 00000000..6fa2dc74 --- /dev/null +++ b/tests/elec_3a.out.1 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:04 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.10 b/tests/elec_3a.out.10 new file mode 100644 index 00000000..993f6b7a --- /dev/null +++ b/tests/elec_3a.out.10 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.100 b/tests/elec_3a.out.100 new file mode 100644 index 00000000..dd0befe8 --- /dev/null +++ b/tests/elec_3a.out.100 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.11 b/tests/elec_3a.out.11 new file mode 100644 index 00000000..993f6b7a --- /dev/null +++ b/tests/elec_3a.out.11 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.12 b/tests/elec_3a.out.12 new file mode 100644 index 00000000..993f6b7a --- /dev/null +++ b/tests/elec_3a.out.12 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 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-2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.13 b/tests/elec_3a.out.13 new file mode 100644 index 00000000..6cba7bf6 --- /dev/null +++ b/tests/elec_3a.out.13 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.14 b/tests/elec_3a.out.14 new file mode 100644 index 00000000..6cba7bf6 --- /dev/null +++ b/tests/elec_3a.out.14 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.15 b/tests/elec_3a.out.15 new file mode 100644 index 00000000..6cba7bf6 --- /dev/null +++ b/tests/elec_3a.out.15 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.16 b/tests/elec_3a.out.16 new file mode 100644 index 00000000..6cba7bf6 --- /dev/null +++ b/tests/elec_3a.out.16 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:08 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.17 b/tests/elec_3a.out.17 new file mode 100644 index 00000000..e5188e51 --- /dev/null +++ b/tests/elec_3a.out.17 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.18 b/tests/elec_3a.out.18 new file mode 100644 index 00000000..e5188e51 --- /dev/null +++ b/tests/elec_3a.out.18 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.19 b/tests/elec_3a.out.19 new file mode 100644 index 00000000..e5188e51 --- /dev/null +++ b/tests/elec_3a.out.19 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.2 b/tests/elec_3a.out.2 new file mode 100644 index 00000000..42677f6b --- /dev/null +++ b/tests/elec_3a.out.2 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.20 b/tests/elec_3a.out.20 new file mode 100644 index 00000000..e5188e51 --- /dev/null +++ b/tests/elec_3a.out.20 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:09 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.21 b/tests/elec_3a.out.21 new file mode 100644 index 00000000..fd95404a --- /dev/null +++ b/tests/elec_3a.out.21 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.22 b/tests/elec_3a.out.22 new file mode 100644 index 00000000..fd95404a --- /dev/null +++ b/tests/elec_3a.out.22 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.23 b/tests/elec_3a.out.23 new file mode 100644 index 00000000..fd95404a --- /dev/null +++ b/tests/elec_3a.out.23 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.24 b/tests/elec_3a.out.24 new file mode 100644 index 00000000..fd95404a --- /dev/null +++ b/tests/elec_3a.out.24 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:10 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.25 b/tests/elec_3a.out.25 new file mode 100644 index 00000000..d679c49d --- /dev/null +++ b/tests/elec_3a.out.25 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.26 b/tests/elec_3a.out.26 new file mode 100644 index 00000000..d679c49d --- /dev/null +++ b/tests/elec_3a.out.26 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.27 b/tests/elec_3a.out.27 new file mode 100644 index 00000000..d679c49d --- /dev/null +++ b/tests/elec_3a.out.27 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.28 b/tests/elec_3a.out.28 new file mode 100644 index 00000000..d679c49d --- /dev/null +++ b/tests/elec_3a.out.28 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:11 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.29 b/tests/elec_3a.out.29 new file mode 100644 index 00000000..b716a318 --- /dev/null +++ b/tests/elec_3a.out.29 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.3 b/tests/elec_3a.out.3 new file mode 100644 index 00000000..42677f6b --- /dev/null +++ b/tests/elec_3a.out.3 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.30 b/tests/elec_3a.out.30 new file mode 100644 index 00000000..b716a318 --- /dev/null +++ b/tests/elec_3a.out.30 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.31 b/tests/elec_3a.out.31 new file mode 100644 index 00000000..b716a318 --- /dev/null +++ b/tests/elec_3a.out.31 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 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-1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.32 b/tests/elec_3a.out.32 new file mode 100644 index 00000000..b716a318 --- /dev/null +++ b/tests/elec_3a.out.32 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 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ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.33 b/tests/elec_3a.out.33 new file mode 100644 index 00000000..17c2d420 --- /dev/null +++ b/tests/elec_3a.out.33 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.34 b/tests/elec_3a.out.34 new file mode 100644 index 00000000..17c2d420 --- /dev/null +++ b/tests/elec_3a.out.34 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.35 b/tests/elec_3a.out.35 new file mode 100644 index 00000000..17c2d420 --- /dev/null +++ b/tests/elec_3a.out.35 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 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-4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.36 b/tests/elec_3a.out.36 new file mode 100644 index 00000000..17c2d420 --- /dev/null +++ b/tests/elec_3a.out.36 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 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-2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.37 b/tests/elec_3a.out.37 new file mode 100644 index 00000000..bf16a2b4 --- /dev/null +++ b/tests/elec_3a.out.37 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.38 b/tests/elec_3a.out.38 new file mode 100644 index 00000000..bf16a2b4 --- /dev/null +++ b/tests/elec_3a.out.38 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.39 b/tests/elec_3a.out.39 new file mode 100644 index 00000000..bf16a2b4 --- /dev/null +++ b/tests/elec_3a.out.39 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.4 b/tests/elec_3a.out.4 new file mode 100644 index 00000000..42677f6b --- /dev/null +++ b/tests/elec_3a.out.4 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.40 b/tests/elec_3a.out.40 new file mode 100644 index 00000000..bf16a2b4 --- /dev/null +++ b/tests/elec_3a.out.40 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.41 b/tests/elec_3a.out.41 new file mode 100644 index 00000000..fd3b77a1 --- /dev/null +++ b/tests/elec_3a.out.41 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.42 b/tests/elec_3a.out.42 new file mode 100644 index 00000000..fd3b77a1 --- /dev/null +++ b/tests/elec_3a.out.42 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.43 b/tests/elec_3a.out.43 new file mode 100644 index 00000000..fd3b77a1 --- /dev/null +++ b/tests/elec_3a.out.43 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.44 b/tests/elec_3a.out.44 new file mode 100644 index 00000000..fd3b77a1 --- /dev/null +++ b/tests/elec_3a.out.44 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.45 b/tests/elec_3a.out.45 new file mode 100644 index 00000000..9069a3d9 --- /dev/null +++ b/tests/elec_3a.out.45 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.46 b/tests/elec_3a.out.46 new file mode 100644 index 00000000..9069a3d9 --- /dev/null +++ b/tests/elec_3a.out.46 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.47 b/tests/elec_3a.out.47 new file mode 100644 index 00000000..9069a3d9 --- /dev/null +++ b/tests/elec_3a.out.47 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.48 b/tests/elec_3a.out.48 new file mode 100644 index 00000000..9069a3d9 --- /dev/null +++ b/tests/elec_3a.out.48 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.49 b/tests/elec_3a.out.49 new file mode 100644 index 00000000..34124bea --- /dev/null +++ b/tests/elec_3a.out.49 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.5 b/tests/elec_3a.out.5 new file mode 100644 index 00000000..835cfc3f --- /dev/null +++ b/tests/elec_3a.out.5 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:05 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.50 b/tests/elec_3a.out.50 new file mode 100644 index 00000000..cdc86d1d --- /dev/null +++ b/tests/elec_3a.out.50 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.51 b/tests/elec_3a.out.51 new file mode 100644 index 00000000..cdc86d1d --- /dev/null +++ b/tests/elec_3a.out.51 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.52 b/tests/elec_3a.out.52 new file mode 100644 index 00000000..cdc86d1d --- /dev/null +++ b/tests/elec_3a.out.52 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.53 b/tests/elec_3a.out.53 new file mode 100644 index 00000000..e11ff5ce --- /dev/null +++ b/tests/elec_3a.out.53 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.54 b/tests/elec_3a.out.54 new file mode 100644 index 00000000..2dc4927b --- /dev/null +++ b/tests/elec_3a.out.54 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.55 b/tests/elec_3a.out.55 new file mode 100644 index 00000000..2dc4927b --- /dev/null +++ b/tests/elec_3a.out.55 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.56 b/tests/elec_3a.out.56 new file mode 100644 index 00000000..2dc4927b --- /dev/null +++ b/tests/elec_3a.out.56 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 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ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.57 b/tests/elec_3a.out.57 new file mode 100644 index 00000000..ee36f2e3 --- /dev/null +++ b/tests/elec_3a.out.57 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.58 b/tests/elec_3a.out.58 new file mode 100644 index 00000000..b9bc1110 --- /dev/null +++ b/tests/elec_3a.out.58 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 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-0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.59 b/tests/elec_3a.out.59 new file mode 100644 index 00000000..b9bc1110 --- /dev/null +++ b/tests/elec_3a.out.59 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.6 b/tests/elec_3a.out.6 new file mode 100644 index 00000000..d527291e --- /dev/null +++ b/tests/elec_3a.out.6 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.60 b/tests/elec_3a.out.60 new file mode 100644 index 00000000..b9bc1110 --- /dev/null +++ b/tests/elec_3a.out.60 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.61 b/tests/elec_3a.out.61 new file mode 100644 index 00000000..c85dfff4 --- /dev/null +++ b/tests/elec_3a.out.61 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:19 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.62 b/tests/elec_3a.out.62 new file mode 100644 index 00000000..ab5cc7e8 --- /dev/null +++ b/tests/elec_3a.out.62 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.63 b/tests/elec_3a.out.63 new file mode 100644 index 00000000..ab5cc7e8 --- /dev/null +++ b/tests/elec_3a.out.63 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.64 b/tests/elec_3a.out.64 new file mode 100644 index 00000000..ab5cc7e8 --- /dev/null +++ b/tests/elec_3a.out.64 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.65 b/tests/elec_3a.out.65 new file mode 100644 index 00000000..ab5cc7e8 --- /dev/null +++ b/tests/elec_3a.out.65 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.66 b/tests/elec_3a.out.66 new file mode 100644 index 00000000..2c6bdca1 --- /dev/null +++ b/tests/elec_3a.out.66 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.67 b/tests/elec_3a.out.67 new file mode 100644 index 00000000..2c6bdca1 --- /dev/null +++ b/tests/elec_3a.out.67 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.68 b/tests/elec_3a.out.68 new file mode 100644 index 00000000..2c6bdca1 --- /dev/null +++ b/tests/elec_3a.out.68 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 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ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.69 b/tests/elec_3a.out.69 new file mode 100644 index 00000000..2c6bdca1 --- /dev/null +++ b/tests/elec_3a.out.69 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.7 b/tests/elec_3a.out.7 new file mode 100644 index 00000000..d527291e --- /dev/null +++ b/tests/elec_3a.out.7 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.70 b/tests/elec_3a.out.70 new file mode 100644 index 00000000..6cf8d0d0 --- /dev/null +++ b/tests/elec_3a.out.70 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.71 b/tests/elec_3a.out.71 new file mode 100644 index 00000000..6cf8d0d0 --- /dev/null +++ b/tests/elec_3a.out.71 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 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-2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.72 b/tests/elec_3a.out.72 new file mode 100644 index 00000000..6cf8d0d0 --- /dev/null +++ b/tests/elec_3a.out.72 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp 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1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.73 b/tests/elec_3a.out.73 new file mode 100644 index 00000000..6cf8d0d0 --- /dev/null +++ b/tests/elec_3a.out.73 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:22 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.74 b/tests/elec_3a.out.74 new file mode 100644 index 00000000..f324b5d6 --- /dev/null +++ b/tests/elec_3a.out.74 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.75 b/tests/elec_3a.out.75 new file mode 100644 index 00000000..f324b5d6 --- /dev/null +++ b/tests/elec_3a.out.75 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.76 b/tests/elec_3a.out.76 new file mode 100644 index 00000000..f324b5d6 --- /dev/null +++ b/tests/elec_3a.out.76 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.77 b/tests/elec_3a.out.77 new file mode 100644 index 00000000..f324b5d6 --- /dev/null +++ b/tests/elec_3a.out.77 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:23 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.78 b/tests/elec_3a.out.78 new file mode 100644 index 00000000..678b48a0 --- /dev/null +++ b/tests/elec_3a.out.78 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.79 b/tests/elec_3a.out.79 new file mode 100644 index 00000000..678b48a0 --- /dev/null +++ b/tests/elec_3a.out.79 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.8 b/tests/elec_3a.out.8 new file mode 100644 index 00000000..d527291e --- /dev/null +++ b/tests/elec_3a.out.8 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.80 b/tests/elec_3a.out.80 new file mode 100644 index 00000000..678b48a0 --- /dev/null +++ b/tests/elec_3a.out.80 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.81 b/tests/elec_3a.out.81 new file mode 100644 index 00000000..678b48a0 --- /dev/null +++ b/tests/elec_3a.out.81 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:24 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.82 b/tests/elec_3a.out.82 new file mode 100644 index 00000000..122c57fa --- /dev/null +++ b/tests/elec_3a.out.82 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.83 b/tests/elec_3a.out.83 new file mode 100644 index 00000000..122c57fa --- /dev/null +++ b/tests/elec_3a.out.83 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.84 b/tests/elec_3a.out.84 new file mode 100644 index 00000000..122c57fa --- /dev/null +++ b/tests/elec_3a.out.84 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.85 b/tests/elec_3a.out.85 new file mode 100644 index 00000000..122c57fa --- /dev/null +++ b/tests/elec_3a.out.85 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:25 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.86 b/tests/elec_3a.out.86 new file mode 100644 index 00000000..bbce568f --- /dev/null +++ b/tests/elec_3a.out.86 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.87 b/tests/elec_3a.out.87 new file mode 100644 index 00000000..bbce568f --- /dev/null +++ b/tests/elec_3a.out.87 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.88 b/tests/elec_3a.out.88 new file mode 100644 index 00000000..bbce568f --- /dev/null +++ b/tests/elec_3a.out.88 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.89 b/tests/elec_3a.out.89 new file mode 100644 index 00000000..bbce568f --- /dev/null +++ b/tests/elec_3a.out.89 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:26 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.9 b/tests/elec_3a.out.9 new file mode 100644 index 00000000..aa1e5585 --- /dev/null +++ b/tests/elec_3a.out.9 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:06 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:07 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.90 b/tests/elec_3a.out.90 new file mode 100644 index 00000000..9c043fe1 --- /dev/null +++ b/tests/elec_3a.out.90 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 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-1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.91 b/tests/elec_3a.out.91 new file mode 100644 index 00000000..9c043fe1 --- /dev/null +++ b/tests/elec_3a.out.91 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 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ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.92 b/tests/elec_3a.out.92 new file mode 100644 index 00000000..9c043fe1 --- /dev/null +++ b/tests/elec_3a.out.92 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.93 b/tests/elec_3a.out.93 new file mode 100644 index 00000000..9c043fe1 --- /dev/null +++ b/tests/elec_3a.out.93 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:27 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.94 b/tests/elec_3a.out.94 new file mode 100644 index 00000000..90b11c82 --- /dev/null +++ b/tests/elec_3a.out.94 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 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-4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.95 b/tests/elec_3a.out.95 new file mode 100644 index 00000000..90b11c82 --- /dev/null +++ b/tests/elec_3a.out.95 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 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-2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.96 b/tests/elec_3a.out.96 new file mode 100644 index 00000000..90b11c82 --- /dev/null +++ b/tests/elec_3a.out.96 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.97 b/tests/elec_3a.out.97 new file mode 100644 index 00000000..90b11c82 --- /dev/null +++ b/tests/elec_3a.out.97 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:28 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.98 b/tests/elec_3a.out.98 new file mode 100644 index 00000000..dd0befe8 --- /dev/null +++ b/tests/elec_3a.out.98 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.99 b/tests/elec_3a.out.99 new file mode 100644 index 00000000..dd0befe8 --- /dev/null +++ b/tests/elec_3a.out.99 @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:47:29 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.x b/tests/elec_3a.out.x new file mode 100644 index 00000000..5a25fc48 --- /dev/null +++ b/tests/elec_3a.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.y b/tests/elec_3a.out.y new file mode 100644 index 00000000..7625e936 --- /dev/null +++ b/tests/elec_3a.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 +N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH +A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 +N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH +A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 +N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH +A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 +N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH +A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 +N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH +A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 +N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH +A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 +N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH +A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 +N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH +A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 +N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH +A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 +N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH +A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 +N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH +A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 +N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH +A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 +N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH +A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 +N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH +A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 +N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH +A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 +N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH +A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 +N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH +A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 +N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:11 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3b.out.x b/tests/elec_3b.out.x new file mode 100644 index 00000000..262de102 --- /dev/null +++ b/tests/elec_3b.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00235928 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0054647581 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0031054751 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0023592831 + + + REFERENCE ENERGY 0.0023592829 + COMPUTED ENERGY 0.0023592831 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.25462951E-03 -4.73513124E-04 -5.21182365E-04 +N F0001 1.25468767E-03 -4.73414804E-04 -5.21200026E-04 MATCH +A D0001 -7.14362158E-04 -6.33265241E-03 -2.29026156E-03 +N D0001 -7.14167482E-04 -6.33266144E-03 -2.29031382E-03 MATCH +A F0002 -1.02414876E-03 -1.16082371E-03 1.83234914E-03 +N F0002 -1.02405201E-03 -1.16085185E-03 1.83228821E-03 MATCH +A D0002 -4.58247063E-03 -5.39799523E-03 4.72541441E-03 +N D0002 -4.58168095E-03 -5.39771114E-03 4.72470221E-03 MATCH +A F0003 1.31400047E-03 1.75675566E-03 1.30951613E-03 +N F0003 1.31377869E-03 1.75658079E-03 1.30940342E-03 MATCH +A D0003 -1.62107956E-03 6.04001694E-04 1.51954081E-03 +N D0003 -1.62120896E-03 6.03877844E-04 1.51936651E-03 MATCH +A F0004 -3.59660704E-03 1.30554032E-03 4.73988538E-04 +N F0004 -3.59666667E-03 1.30544551E-03 4.74011580E-04 MATCH +A D0004 -3.82122626E-03 2.21945565E-03 -1.94043531E-03 +N D0004 -3.82114171E-03 2.21906508E-03 -1.94006765E-03 MATCH +A F0005 -1.61562281E-03 3.36945098E-03 -1.38226345E-03 +N F0005 -1.61559621E-03 3.36937505E-03 -1.38221432E-03 MATCH +A D0005 -4.32900803E-03 1.26323298E-02 -3.22874777E-03 +N D0005 -4.32838354E-03 1.26313816E-02 -3.22786146E-03 MATCH +A F0006 -3.28237955E-04 -3.77751194E-03 -2.58872032E-03 +N F0006 -3.28172032E-04 -3.77725650E-03 -2.58859713E-03 MATCH +A D0006 1.09114591E-02 -3.06049689E-03 8.80310597E-03 +N D0006 1.09109299E-02 -3.06009230E-03 8.80247768E-03 MATCH +A F0007 6.33860426E-04 2.26040472E-05 -1.11200088E-03 +N F0007 6.33861735E-04 2.26026420E-05 -1.11200519E-03 MATCH +A D0007 -1.33942284E-03 -2.89123671E-04 -2.58154256E-03 +N D0007 -1.33929528E-03 -2.89101852E-04 -2.58142601E-03 MATCH +A F0008 2.50646910E-03 -2.44764916E-03 1.28675468E-03 +N F0008 2.50647102E-03 -2.44765283E-03 1.28675154E-03 MATCH +A D0008 2.64862799E-04 -3.09436859E-03 9.78387754E-04 +N D0008 2.65651921E-04 -3.09456090E-03 9.77990232E-04 MATCH +A F0009 8.55657064E-04 1.40514693E-03 7.01558524E-04 +N F0009 8.55687813E-04 1.40517199E-03 7.01561916E-04 MATCH +A D0009 2.62163700E-03 4.31409630E-04 4.58494556E-03 +N D0009 2.62144747E-03 4.31394673E-04 4.58447527E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3b.out.y b/tests/elec_3b.out.y new file mode 100644 index 00000000..2f18e9f6 --- /dev/null +++ b/tests/elec_3b.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:11 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec +special_terms elec +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00235928 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0054647581 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0031054751 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0023592831 + + + REFERENCE ENERGY 0.0023592829 + COMPUTED ENERGY 0.0023592831 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.25462951E-03 -4.73513124E-04 -5.21182365E-04 +N F0001 1.25468767E-03 -4.73414804E-04 -5.21200026E-04 MATCH +A D0001 -7.14362158E-04 -6.33265241E-03 -2.29026156E-03 +N D0001 -7.14167482E-04 -6.33266144E-03 -2.29031382E-03 MATCH +A F0002 -1.02414876E-03 -1.16082371E-03 1.83234914E-03 +N F0002 -1.02405201E-03 -1.16085185E-03 1.83228821E-03 MATCH +A D0002 -4.58247063E-03 -5.39799523E-03 4.72541441E-03 +N D0002 -4.58168095E-03 -5.39771114E-03 4.72470221E-03 MATCH +A F0003 1.31400047E-03 1.75675566E-03 1.30951613E-03 +N F0003 1.31377869E-03 1.75658079E-03 1.30940342E-03 MATCH +A D0003 -1.62107956E-03 6.04001694E-04 1.51954081E-03 +N D0003 -1.62120896E-03 6.03877844E-04 1.51936651E-03 MATCH +A F0004 -3.59660704E-03 1.30554032E-03 4.73988538E-04 +N F0004 -3.59666667E-03 1.30544551E-03 4.74011580E-04 MATCH +A D0004 -3.82122626E-03 2.21945565E-03 -1.94043531E-03 +N D0004 -3.82114171E-03 2.21906508E-03 -1.94006765E-03 MATCH +A F0005 -1.61562281E-03 3.36945098E-03 -1.38226345E-03 +N F0005 -1.61559621E-03 3.36937505E-03 -1.38221432E-03 MATCH +A D0005 -4.32900803E-03 1.26323298E-02 -3.22874777E-03 +N D0005 -4.32838354E-03 1.26313816E-02 -3.22786146E-03 MATCH +A F0006 -3.28237955E-04 -3.77751194E-03 -2.58872032E-03 +N F0006 -3.28172032E-04 -3.77725650E-03 -2.58859713E-03 MATCH +A D0006 1.09114591E-02 -3.06049689E-03 8.80310597E-03 +N D0006 1.09109299E-02 -3.06009230E-03 8.80247768E-03 MATCH +A F0007 6.33860426E-04 2.26040472E-05 -1.11200088E-03 +N F0007 6.33861735E-04 2.26026420E-05 -1.11200519E-03 MATCH +A D0007 -1.33942284E-03 -2.89123671E-04 -2.58154256E-03 +N D0007 -1.33929528E-03 -2.89101852E-04 -2.58142601E-03 MATCH +A F0008 2.50646910E-03 -2.44764916E-03 1.28675468E-03 +N F0008 2.50647102E-03 -2.44765283E-03 1.28675154E-03 MATCH +A D0008 2.64862799E-04 -3.09436859E-03 9.78387754E-04 +N D0008 2.65651921E-04 -3.09456090E-03 9.77990232E-04 MATCH +A F0009 8.55657064E-04 1.40514693E-03 7.01558524E-04 +N F0009 8.55687813E-04 1.40517199E-03 7.01561916E-04 MATCH +A D0009 2.62163700E-03 4.31409630E-04 4.58494556E-03 +N D0009 2.62144747E-03 4.31394673E-04 4.58447527E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_test.in b/tests/elec_test.in new file mode 100644 index 00000000..9ea08555 --- /dev/null +++ b/tests/elec_test.in @@ -0,0 +1,43 @@ +run_type etest +ref_energy -0.0039531505 +coord points +terms elec +elec_damp screen +fraglib_path ../fraglib + +fragment h2o_l + -3.394 -1.900 -3.700 + -3.524 -1.089 -3.147 + -2.544 -2.340 -3.445 +fragment nh3_l + -5.515 1.083 0.968 + -5.161 0.130 0.813 + -4.833 1.766 0.609 +fragment nh3_l + 1.848 0.114 0.130 + 1.966 0.674 -0.726 + 0.909 0.273 0.517 +fragment nh3_l + -1.111 -0.084 -4.017 + -1.941 0.488 -3.813 + -0.292 0.525 -4.138 +fragment ch3oh_l + -2.056 0.767 -0.301 + -2.999 -0.274 -0.551 + -1.201 0.360 0.258 +fragment h2o_l + -0.126 -2.228 -0.815 + 0.310 -2.476 0.037 + 0.053 -1.277 -1.011 +fragment h2o_l + -1.850 1.697 3.172 + -1.050 1.592 2.599 + -2.666 1.643 2.614 +fragment ch3oh_l + 1.275 -2.447 -4.673 + 0.709 -3.191 -3.592 + 2.213 -1.978 -4.343 +fragment h2o_l + -5.773 -1.738 -0.926 + -5.017 -1.960 -1.522 + -5.469 -1.766 0.014 diff --git a/tests/elec_test.out.x b/tests/elec_test.out.x new file mode 100644 index 00000000..b9c30c34 --- /dev/null +++ b/tests/elec_test.out.x @@ -0,0 +1,141 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_test.out.y b/tests/elec_test.out.y new file mode 100644 index 00000000..10f26b6e --- /dev/null +++ b/tests/elec_test.out.y @@ -0,0 +1,141 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec +special_terms elec +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.00395315 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0039531505 + + + REFERENCE ENERGY -0.0039531505 + COMPUTED ENERGY -0.0039531505 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot.out.x b/tests/elpot.out.x new file mode 100644 index 00000000..c8dda251 --- /dev/null +++ b/tests/elpot.out.x @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type elpot +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ELECTROSTATIC POTENTIAL JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001904661 + + +COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS + ATOM X Y Z ELPOT + +ELECTROSTATIC POTENTIAL ON FRAGMENT 0 + A01O1 -0.02665657 0.00654545 -0.05673948 0.00410508 + A02H2 0.57692576 0.59893787 0.35366788 0.00498873 + A03H3 -0.15386681 -0.70281891 0.54682855 0.00392831 + +ELECTROSTATIC POTENTIAL ON FRAGMENT 1 + A01N1 5.05508742 0.01629557 0.02629110 0.00331112 + A02H2 5.12838186 -0.86701660 -0.43473345 0.00195971 + A03H3 4.76846525 0.69484778 -0.64866870 0.00252589 + A04H4 4.33774920 -0.05424749 0.71810440 0.00606677 + +ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot.out.y b/tests/elpot.out.y new file mode 100644 index 00000000..bdc9c22b --- /dev/null +++ b/tests/elpot.out.y @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 + +SIMULATION SETTINGS + +run_type elpot +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ELECTROSTATIC POTENTIAL JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0001007275 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001904661 + + +COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS + ATOM X Y Z ELPOT + +ELECTROSTATIC POTENTIAL ON FRAGMENT 0 + A01O1 -0.02665657 0.00654545 -0.05673948 0.00410508 + A02H2 0.57692576 0.59893787 0.35366788 0.00498873 + A03H3 -0.15386681 -0.70281891 0.54682855 0.00392831 + +ELECTROSTATIC POTENTIAL ON FRAGMENT 1 + A01N1 5.05508742 0.01629557 0.02629110 0.00331112 + A02H2 5.12838186 -0.86701660 -0.43473345 0.00195971 + A03H3 4.76846525 0.69484778 -0.64866870 0.00252589 + A04H4 4.33774920 -0.05424749 0.71810440 0.00606677 + +ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot_frag.out.x b/tests/elpot_frag.out.x new file mode 100644 index 00000000..971b336d --- /dev/null +++ b/tests/elpot_frag.out.x @@ -0,0 +1,95 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type frag_elpot +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + +=============FRAG-ELECTROSTATIC POTENTIAL JOB====================== + + +COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS + ATOM X Y Z ELPOT + +ELECTROSTATIC POTENTIAL ON FRAGMENT 0 + A01O1 -0.02665657 0.00654545 -0.05673948 0.00415444 + A02H2 0.57692576 0.59893787 0.35366788 0.00506196 + A03H3 -0.15386681 -0.70281891 0.54682855 0.00398025 + +============FRAG-ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY=========== + +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot_frag.out.y b/tests/elpot_frag.out.y new file mode 100644 index 00000000..442e0c8c --- /dev/null +++ b/tests/elpot_frag.out.y @@ -0,0 +1,95 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:12 2025 + +SIMULATION SETTINGS + +run_type frag_elpot +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + +=============FRAG-ELECTROSTATIC POTENTIAL JOB====================== + + +COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS + ATOM X Y Z ELPOT + +ELECTROSTATIC POTENTIAL ON FRAGMENT 0 + A01O1 -0.02665657 0.00654545 -0.05673948 0.00415444 + A02H2 0.57692576 0.59893787 0.35366788 0.00506196 + A03H3 -0.15386681 -0.70281891 0.54682855 0.00398025 + +============FRAG-ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY=========== + +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/grad_1.out.x b/tests/grad_1.out.x new file mode 100644 index 00000000..5ae9e73c --- /dev/null +++ b/tests/grad_1.out.x @@ -0,0 +1,155 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type grad +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY GRADIENT JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 +A01N1 0.000000 0.000000 4.936823 +A02H2 -0.827726 -0.431794 5.292603 +A03H3 0.039919 0.932729 5.292603 +A04H4 0.787807 -0.500935 5.292603 +A01O1 4.958590 5.047518 0.000000 +A02H2 4.761176 4.128442 0.000000 +A03H3 5.896028 5.117406 0.000000 +A01N1 0.000000 5.000000 4.936823 +A02H2 -0.932543 4.955954 5.292603 +A03H3 0.428126 5.829629 5.292603 +A04H4 0.504417 4.214417 5.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024000515 + POLARIZATION ENERGY -0.0001073022 + DISPERSION ENERGY -0.0008355477 + EXCHANGE REPULSION ENERGY 0.0001069498 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015641513 + + + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 2.24682390E-04 1.02932698E-05 7.85836080E-05 +TORQUE 1.25546044E-03 5.49502948E-06 2.45436104E-03 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -1.44203282E-05 2.51652526E-04 -2.43125949E-05 +TORQUE 2.12008430E-04 3.59750638E-05 9.86634066E-05 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -1.96520615E-04 8.98646330E-05 1.70364878E-04 +TORQUE -5.17911896E-04 -4.90177405E-04 -9.95813866E-04 + + GRADIENT ON FRAGMENT 4 (NH3_L) + +FORCE -2.23803253E-05 4.28137056E-04 -1.18499641E-04 +TORQUE 1.07823187E-03 2.89151920E-04 -1.17734507E-04 + + GRADIENT ON FRAGMENT 5 (H2O_L) + +FORCE 3.17321469E-05 -5.73041395E-04 -7.49680353E-05 +TORQUE -5.68780900E-04 -1.42659180E-04 1.22621408E-04 + + GRADIENT ON FRAGMENT 6 (NH3_L) + +FORCE -2.30932686E-05 -2.06906090E-04 -3.11682151E-05 +TORQUE 2.44491538E-05 -2.06188239E-04 -3.00637904E-04 + + +ENERGY GRADIENT JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/grad_1.out.y b/tests/grad_1.out.y new file mode 100644 index 00000000..3120fba5 --- /dev/null +++ b/tests/grad_1.out.y @@ -0,0 +1,155 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 + +SIMULATION SETTINGS + +run_type grad +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY GRADIENT JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 +A01N1 0.000000 0.000000 4.936823 +A02H2 -0.827726 -0.431794 5.292603 +A03H3 0.039919 0.932729 5.292603 +A04H4 0.787807 -0.500935 5.292603 +A01O1 4.958590 5.047518 0.000000 +A02H2 4.761176 4.128442 0.000000 +A03H3 5.896028 5.117406 0.000000 +A01N1 0.000000 5.000000 4.936823 +A02H2 -0.932543 4.955954 5.292603 +A03H3 0.428126 5.829629 5.292603 +A04H4 0.504417 4.214417 5.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024000515 + POLARIZATION ENERGY -0.0001073022 + DISPERSION ENERGY -0.0008355477 + EXCHANGE REPULSION ENERGY 0.0001069498 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015641513 + + + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 2.24682390E-04 1.02932698E-05 7.85836080E-05 +TORQUE 1.25546044E-03 5.49502949E-06 2.45436104E-03 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -1.44203282E-05 2.51652526E-04 -2.43125949E-05 +TORQUE 2.12008430E-04 3.59750638E-05 9.86634066E-05 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -1.96520615E-04 8.98646330E-05 1.70364878E-04 +TORQUE -5.17911896E-04 -4.90177405E-04 -9.95813866E-04 + + GRADIENT ON FRAGMENT 4 (NH3_L) + +FORCE -2.23803253E-05 4.28137056E-04 -1.18499641E-04 +TORQUE 1.07823187E-03 2.89151920E-04 -1.17734507E-04 + + GRADIENT ON FRAGMENT 5 (H2O_L) + +FORCE 3.17321469E-05 -5.73041395E-04 -7.49680353E-05 +TORQUE -5.68780900E-04 -1.42659180E-04 1.22621408E-04 + + GRADIENT ON FRAGMENT 6 (NH3_L) + +FORCE -2.30932686E-05 -2.06906090E-04 -3.11682151E-05 +TORQUE 2.44491538E-05 -2.06188239E-04 -3.00637904E-04 + + +ENERGY GRADIENT JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/hess_1.out.x b/tests/hess_1.out.x new file mode 100644 index 00000000..ba1e1249 --- /dev/null +++ b/tests/hess_1.out.x @@ -0,0 +1,323 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type hess +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central true +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +HESSIAN JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 -0.717119 0.013446 3.999999 +A02O2 0.678634 -0.063043 3.999999 +A03H3 -1.094134 0.520396 4.883227 +A04H4 -1.094993 -0.998593 3.999952 +A05H5 -1.094156 0.520490 3.116837 +A06H6 1.051482 0.798141 4.000002 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0009462014 + POLARIZATION ENERGY -0.0000676499 + DISPERSION ENERGY -0.0006100378 + EXCHANGE REPULSION ENERGY 0.0001997833 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0014241058 + + + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 2.42381319E-04 -3.08435320E-04 -6.43409636E-04 +TORQUE 9.38456142E-04 1.19372786E-03 -8.48814524E-04 + + GRADIENT ON FRAGMENT 2 (CH3OH_L) + +FORCE -2.42381319E-04 3.08435320E-04 6.43409636E-04 +TORQUE 1.39297699E-03 6.38409378E-04 8.48814524E-04 + + +COMPUTING DISPLACEMENT 1 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 1 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 2 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 2 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 3 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 3 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 4 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 4 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 5 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 5 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 6 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 6 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 7 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 7 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 8 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 8 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 9 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 9 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 10 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 10 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 11 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 11 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 12 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 12 OF 12 (BACKWARD) + + + HESSIAN MATRIX + + 1 2 3 4 + + 1 6.99636586E-05 -8.70273082E-05 1.69471043E-04 5.78184095E-05 + 2 -8.70273082E-05 1.60360679E-04 -1.68983875E-04 1.85838320E-04 + 3 1.69471043E-04 -1.68983875E-04 -3.12407571E-04 -3.85762669E-04 + 4 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3.60204601E-06 -9.01703939E-06 1.55592834E-06 + 3 1.30078394E-05 2.45755440E-05 1.54149944E-05 1.06155739E-05 + 4 4.78711824E-05 -2.48788947E-04 -5.60370877E-05 -1.07466083E-04 + 5 -3.65875868E-05 -6.16742916E-05 9.07999434E-05 -2.66406309E-05 + 6 2.75878538E-05 -1.43375467E-04 -3.22938124E-05 -6.19320107E-05 + 7 5.29163590E-06 -1.19728948E-05 -5.28610945E-06 -5.17177356E-06 + 8 -5.27642437E-06 -2.70122083E-06 6.76199432E-06 -1.16681076E-06 + 9 -9.75474683E-06 -1.84295179E-05 -1.15599034E-05 -7.96075598E-06 + 10 -1.84295179E-05 9.57790004E-05 2.15732150E-05 4.13723925E-05 + 11 -1.15599034E-05 2.15732150E-05 1.25662775E-05 4.63222577E-07 + 12 -7.96075598E-06 4.13723925E-05 4.63222577E-07 1.78710871E-05 + + + NORMAL MODE ANALYSIS + + MODE 1 FREQUENCY -75.290 cm-1 + + 1 1.30047209E-01 -5.94364628E-02 1.68516720E-01 3.42781867E-01 + 5 -6.56497169E-01 -5.34610210E-01 -9.75240817E-02 4.45721712E-02 + 9 -1.26372865E-01 -1.43891155E-01 2.56966201E-01 -5.15471472E-02 + + MODE 2 FREQUENCY -34.127 cm-1 + + 1 2.74011777E-01 -3.82069010E-02 -7.17013203E-01 -6.94533919E-02 + 5 -1.80339760E-02 -1.37916441E-01 -2.05484971E-01 2.86518486E-02 + 9 5.37697463E-01 -1.43204760E-01 1.78415710E-01 -2.60109509E-02 + + MODE 3 FREQUENCY -28.294 cm-1 + + 1 3.81728456E-01 3.46185890E-01 1.83490659E-01 -2.94317224E-01 + 5 2.46208100E-02 2.48217394E-02 -2.86263101E-01 -2.59609271E-01 + 9 -1.37602015E-01 -5.49197641E-01 -2.25947725E-01 -3.03276585E-01 + + MODE 4 FREQUENCY -13.200 cm-1 + + 1 -1.20575106E-01 2.61975712E-01 4.71352839E-02 -9.75025396E-02 + 5 6.33251848E-03 1.73566452E-01 9.04208288E-02 -1.96458971E-01 + 9 -3.53473587E-02 -3.59574373E-01 5.70149517E-01 6.10369384E-01 + + MODE 5 FREQUENCY -0.000 cm-1 + + 1 -3.08325910E-01 -3.01164339E-03 -5.14657710E-01 1.52915829E-11 + 5 9.33812387E-17 1.18182832E-11 -4.11148952E-01 -4.01599050E-03 + 9 -6.86289965E-01 2.20767346E-10 -5.33136632E-16 -5.33831592E-10 + + MODE 6 FREQUENCY 0.000 cm-1 + + 1 -5.14662780E-01 -4.83356118E-04 3.08331776E-01 4.90385521E-12 + 5 -9.84114790E-18 -2.18610549E-11 -6.86296726E-01 -6.44549590E-04 + 9 4.11156774E-01 6.83037737E-12 1.51806702E-17 -1.10845106E-10 + + MODE 7 FREQUENCY 0.000 cm-1 + + 1 -1.96239291E-03 5.99947657E-01 -2.33508933E-03 -4.10867982E-13 + 5 -1.42438490E-16 5.93469966E-13 -2.61682772E-03 8.00023100E-01 + 9 -3.11381398E-03 -3.69134284E-13 1.19131511E-16 -7.06178845E-13 + + MODE 8 FREQUENCY 12.728 cm-1 + + 1 -2.09719650E-01 3.24417595E-01 -3.64747396E-02 -3.78487868E-02 + 5 -2.46776810E-03 7.44826284E-02 1.57271475E-01 -2.43284945E-01 + 9 2.73528787E-02 2.41000089E-01 5.23681093E-01 -6.52273878E-01 + + MODE 9 FREQUENCY 25.488 cm-1 + + 1 -3.09335042E-01 4.82697043E-01 -1.72501773E-01 1.92701779E-01 + 5 5.77962449E-02 -4.51378739E-01 2.31974344E-01 -3.61980748E-01 + 9 1.29361308E-01 1.32080748E-02 -4.14237043E-01 1.54913200E-01 + + MODE 10 FREQUENCY 29.364 cm-1 + + 1 4.80196169E-01 3.09951075E-01 6.33004340E-02 1.95992906E-01 + 5 -6.59592944E-04 1.17785384E-01 -3.60105310E-01 -2.32436315E-01 + 9 -4.74698131E-02 6.05460336E-01 3.87683659E-02 2.51011775E-01 + + MODE 11 FREQUENCY 88.119 cm-1 + + 1 -1.32296440E-01 1.06225237E-01 -1.45623020E-01 -2.06299076E-01 + 5 -7.47011087E-01 4.89289385E-01 9.92108094E-02 -7.96596773E-02 + 9 1.09204584E-01 7.43211805E-02 -2.73410927E-01 4.03428818E-02 + + MODE 12 FREQUENCY 162.268 cm-1 + + 1 -6.52648835E-03 -3.14391275E-02 7.31905192E-02 -8.13638992E-01 + 5 -8.16545265E-02 -4.49290129E-01 4.89429791E-03 2.35766078E-02 + 9 -5.48865158E-02 3.12273278E-01 6.26308436E-02 1.34331973E-01 + +HESSIAN JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/hess_1.out.y b/tests/hess_1.out.y new file mode 100644 index 00000000..cc524859 --- /dev/null +++ b/tests/hess_1.out.y @@ -0,0 +1,323 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 + +SIMULATION SETTINGS + +run_type hess +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central true +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +HESSIAN JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 -0.717119 0.013446 3.999999 +A02O2 0.678634 -0.063043 3.999999 +A03H3 -1.094134 0.520396 4.883227 +A04H4 -1.094993 -0.998593 3.999952 +A05H5 -1.094156 0.520490 3.116837 +A06H6 1.051482 0.798141 4.000002 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0009462014 + POLARIZATION ENERGY -0.0000676499 + DISPERSION ENERGY -0.0006100378 + EXCHANGE REPULSION ENERGY 0.0001997833 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0014241058 + + + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 2.42381319E-04 -3.08435320E-04 -6.43409636E-04 +TORQUE 9.38456142E-04 1.19372786E-03 -8.48814524E-04 + + GRADIENT ON FRAGMENT 2 (CH3OH_L) + +FORCE -2.42381319E-04 3.08435320E-04 6.43409636E-04 +TORQUE 1.39297699E-03 6.38409378E-04 8.48814524E-04 + + +COMPUTING DISPLACEMENT 1 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 1 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 2 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 2 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 3 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 3 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 4 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 4 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 5 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 5 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 6 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 6 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 7 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 7 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 8 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 8 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 9 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 9 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 10 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 10 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 11 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 11 OF 12 (BACKWARD) +COMPUTING DISPLACEMENT 12 OF 12 (FORWARD) +COMPUTING DISPLACEMENT 12 OF 12 (BACKWARD) + + + HESSIAN MATRIX + + 1 2 3 4 + + 1 6.99636583E-05 -8.70273081E-05 1.69471043E-04 5.78184095E-05 + 2 -8.70273081E-05 1.60360679E-04 -1.68983875E-04 1.85838320E-04 + 3 1.69471043E-04 -1.68983875E-04 -3.12407571E-04 -3.85762669E-04 + 4 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 + 5 4.06015876E-04 -2.46426903E-04 4.18106706E-04 4.60636316E-04 + 6 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 + 7 -6.99636583E-05 8.70273081E-05 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+ + MASS-WEIGHTED HESSIAN MATRIX + + 1 2 3 4 + + 1 3.88459095E-06 -4.83201567E-06 9.40953766E-06 9.56773774E-06 + 2 -4.83201567E-06 8.90370311E-06 -9.38248867E-06 3.07523560E-05 + 3 9.40953766E-06 -9.38248867E-06 -1.73457999E-05 -6.38356551E-05 + 4 9.56773774E-06 3.07523560E-05 -6.38356551E-05 6.46237066E-04 + 5 4.73782280E-05 -2.87556982E-05 4.87891140E-05 1.60200663E-04 + 6 5.51382559E-06 1.77223845E-05 -3.67880765E-05 3.72422255E-04 + 7 -2.91310493E-06 3.62359097E-06 -7.05633384E-06 -7.17497013E-06 + 8 3.62359097E-06 -6.67700198E-06 7.03604945E-06 -2.30615890E-05 + 9 -7.05633384E-06 7.03604945E-06 1.30078395E-05 4.78711824E-05 + 10 1.59657135E-05 3.60204601E-06 2.45755440E-05 -2.48788947E-04 + 11 7.04896438E-06 -9.01703939E-06 1.54149944E-05 -5.60370877E-05 + 12 6.89649883E-06 1.55592834E-06 1.06155739E-05 -1.07466083E-04 + + + 5 6 7 8 + + 1 4.73782280E-05 5.51382559E-06 -2.91310493E-06 3.62359097E-06 + 2 -2.87556982E-05 1.77223845E-05 3.62359097E-06 -6.67700198E-06 + 3 4.87891140E-05 -3.67880765E-05 -7.05633384E-06 7.03604945E-06 + 4 1.60200663E-04 3.72422255E-04 -7.17497013E-06 -2.30615890E-05 + 5 7.82163302E-05 -1.46920289E-04 -3.55295452E-05 2.15642695E-05 + 6 -1.46920289E-04 2.14624545E-04 -4.13488903E-06 -1.32902451E-05 + 7 -3.55295452E-05 -4.13488903E-06 2.18457502E-06 -2.71737768E-06 + 8 2.15642695E-05 -1.32902451E-05 -2.71737768E-06 5.00717004E-06 + 9 -3.65875868E-05 2.75878538E-05 5.29163590E-06 -5.27642437E-06 + 10 -6.16742916E-05 -1.43375467E-04 -1.19728948E-05 -2.70122083E-06 + 11 9.07999434E-05 -3.22938124E-05 -5.28610945E-06 6.76199432E-06 + 12 -2.66406309E-05 -6.19320107E-05 -5.17177356E-06 -1.16681076E-06 + + + 9 10 11 12 + + 1 -7.05633384E-06 1.59657135E-05 7.04896438E-06 6.89649883E-06 + 2 7.03604945E-06 3.60204601E-06 -9.01703939E-06 1.55592834E-06 + 3 1.30078395E-05 2.45755440E-05 1.54149944E-05 1.06155739E-05 + 4 4.78711824E-05 -2.48788947E-04 -5.60370877E-05 -1.07466083E-04 + 5 -3.65875868E-05 -6.16742916E-05 9.07999434E-05 -2.66406309E-05 + 6 2.75878538E-05 -1.43375467E-04 -3.22938124E-05 -6.19320107E-05 + 7 5.29163590E-06 -1.19728948E-05 -5.28610945E-06 -5.17177356E-06 + 8 -5.27642437E-06 -2.70122083E-06 6.76199432E-06 -1.16681076E-06 + 9 -9.75474684E-06 -1.84295179E-05 -1.15599034E-05 -7.96075598E-06 + 10 -1.84295179E-05 9.57790004E-05 2.15732150E-05 4.13723925E-05 + 11 -1.15599034E-05 2.15732150E-05 1.25662775E-05 4.63222577E-07 + 12 -7.96075598E-06 4.13723925E-05 4.63222577E-07 1.78710871E-05 + + + NORMAL MODE ANALYSIS + + MODE 1 FREQUENCY -75.290 cm-1 + + 1 1.30047209E-01 -5.94364628E-02 1.68516720E-01 3.42781867E-01 + 5 -6.56497169E-01 -5.34610210E-01 -9.75240817E-02 4.45721712E-02 + 9 -1.26372865E-01 -1.43891155E-01 2.56966201E-01 -5.15471472E-02 + + MODE 2 FREQUENCY -34.127 cm-1 + + 1 2.74011777E-01 -3.82069010E-02 -7.17013203E-01 -6.94533919E-02 + 5 -1.80339760E-02 -1.37916441E-01 -2.05484971E-01 2.86518486E-02 + 9 5.37697463E-01 -1.43204761E-01 1.78415710E-01 -2.60109510E-02 + + MODE 3 FREQUENCY -28.294 cm-1 + + 1 3.81728456E-01 3.46185890E-01 1.83490659E-01 -2.94317224E-01 + 5 2.46208100E-02 2.48217394E-02 -2.86263101E-01 -2.59609271E-01 + 9 -1.37602016E-01 -5.49197641E-01 -2.25947725E-01 -3.03276585E-01 + + MODE 4 FREQUENCY -13.200 cm-1 + + 1 1.20575105E-01 -2.61975712E-01 -4.71352841E-02 9.75025396E-02 + 5 -6.33251848E-03 -1.73566452E-01 -9.04208291E-02 1.96458971E-01 + 9 3.53473584E-02 3.59574373E-01 -5.70149517E-01 -6.10369384E-01 + + MODE 5 FREQUENCY -0.000 cm-1 + + 1 4.43001726E-01 3.64833442E-01 1.74907193E-01 6.06935065E-13 + 5 -1.20606747E-16 2.27253606E-12 5.90737558E-01 4.86501077E-01 + 9 2.33236672E-01 1.32928637E-11 6.31911932E-16 -2.87687667E-11 + + MODE 6 FREQUENCY 0.000 cm-1 + + 1 3.30788856E-01 -4.75941433E-01 1.54935408E-01 1.08014258E-12 + 5 1.55078309E-16 9.84563260E-13 4.41103024E-01 -6.34662268E-01 + 9 2.06604533E-01 1.16640194E-11 -3.98326792E-16 -2.38047572E-11 + + MODE 7 FREQUENCY 0.000 cm-1 + + 1 -2.32969310E-01 1.79668401E-02 5.52583920E-01 -4.98145122E-13 + 5 1.48692424E-17 -1.00159955E-12 -3.10661818E-01 2.39585687E-02 + 9 7.36864117E-01 -7.40294106E-12 9.54361222E-16 1.54865328E-11 + + MODE 8 FREQUENCY 12.728 cm-1 + + 1 2.09719650E-01 -3.24417595E-01 3.64747398E-02 3.78487868E-02 + 5 2.46776810E-03 -7.44826284E-02 -1.57271474E-01 2.43284945E-01 + 9 -2.73528785E-02 -2.41000089E-01 -5.23681093E-01 6.52273878E-01 + + MODE 9 FREQUENCY 25.488 cm-1 + + 1 -3.09335042E-01 4.82697043E-01 -1.72501773E-01 1.92701779E-01 + 5 5.77962449E-02 -4.51378739E-01 2.31974344E-01 -3.61980748E-01 + 9 1.29361308E-01 1.32080743E-02 -4.14237043E-01 1.54913200E-01 + + MODE 10 FREQUENCY 29.364 cm-1 + + 1 4.80196169E-01 3.09951075E-01 6.33004339E-02 1.95992906E-01 + 5 -6.59592867E-04 1.17785384E-01 -3.60105310E-01 -2.32436315E-01 + 9 -4.74698131E-02 6.05460336E-01 3.87683655E-02 2.51011775E-01 + + MODE 11 FREQUENCY 88.119 cm-1 + + 1 -1.32296440E-01 1.06225237E-01 -1.45623020E-01 -2.06299076E-01 + 5 -7.47011087E-01 4.89289385E-01 9.92108094E-02 -7.96596773E-02 + 9 1.09204584E-01 7.43211805E-02 -2.73410927E-01 4.03428818E-02 + + MODE 12 FREQUENCY 162.268 cm-1 + + 1 -6.52648836E-03 -3.14391275E-02 7.31905192E-02 -8.13638992E-01 + 5 -8.16545265E-02 -4.49290129E-01 4.89429793E-03 2.35766078E-02 + 9 -5.48865158E-02 3.12273278E-01 6.26308436E-02 1.34331973E-01 + +HESSIAN JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/lj_1.out.x b/tests/lj_1.out.x new file mode 100644 index 00000000..264352f3 --- /dev/null +++ b/tests/lj_1.out.x @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00534211 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0056201495 + LJ ENERGY 0.0002780347 + + TOTAL ENERGY -0.0053421148 + + + REFERENCE ENERGY -0.0053421148 + COMPUTED ENERGY -0.0053421148 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 8.45443985E-04 -1.88866531E-03 2.11929555E-03 +N F0001 8.45443413E-04 -1.88866178E-03 2.11929638E-03 MATCH +A D0001 -4.96976710E-03 -2.26586753E-03 7.80134035E-03 +N D0001 -4.96973823E-03 -2.26584879E-03 7.80142776E-03 MATCH +A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +N F0002 -8.45443413E-04 1.88866178E-03 -2.11929638E-03 MATCH +A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 +N D0002 1.76309134E-04 -1.90168475E-04 4.18507882E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/lj_1.out.y b/tests/lj_1.out.y new file mode 100644 index 00000000..49f44df9 --- /dev/null +++ b/tests/lj_1.out.y @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00534211 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0056201495 + LJ ENERGY 0.0002780347 + + TOTAL ENERGY -0.0053421148 + + + REFERENCE ENERGY -0.0053421148 + COMPUTED ENERGY -0.0053421148 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 8.45443985E-04 -1.88866531E-03 2.11929555E-03 +N F0001 8.45443413E-04 -1.88866178E-03 2.11929638E-03 MATCH +A D0001 -4.96976710E-03 -2.26586753E-03 7.80134035E-03 +N D0001 -4.96973823E-03 -2.26584879E-03 7.80142776E-03 MATCH +A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +N F0002 -8.45443413E-04 1.88866178E-03 -2.11929638E-03 MATCH +A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 +N D0002 1.76309134E-04 -1.90168475E-04 4.18507882E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/md_1.out.x b/tests/md_1.out.x new file mode 100644 index 00000000..4d01ad18 --- /dev/null +++ b/tests/md_1.out.x @@ -0,0 +1,2380 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type md +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 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631.5965724962 + + +MOLECULAR DYNAMICS JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/md_1.out.y b/tests/md_1.out.y new file mode 100644 index 00000000..1035b64f --- /dev/null +++ b/tests/md_1.out.y @@ -0,0 +1,2380 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 + +SIMULATION SETTINGS + +run_type md +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff 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JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type md +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep true +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 0.5 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DYNAMICS JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/md_2.out.y b/tests/md_2.out.y new file mode 100644 index 00000000..1e681bd6 --- /dev/null +++ b/tests/md_2.out.y @@ -0,0 +1,2380 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:13 2025 + +SIMULATION SETTINGS + +run_type md +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep true 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a/tests/md_3.out.y b/tests/md_3.out.y new file mode 100644 index 00000000..2d40b8ef --- /dev/null +++ b/tests/md_3.out.y @@ -0,0 +1,2380 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 + +SIMULATION SETTINGS + +run_type md +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep true +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp 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-0.0000498632 + DISPERSION ENERGY -0.0002438957 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000201756 + + + KINETIC ENERGY 0.0120034228 + INVARIANT 0.0119832472 + TEMPERATURE (K) 631.7302142181 + + +MOLECULAR DYNAMICS JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_1.out.x b/tests/opt_1.out.x new file mode 100644 index 00000000..a393a089 --- /dev/null +++ b/tests/opt_1.out.x @@ -0,0 +1,907 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type opt +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 -6.693900 -0.705300 0.203100 +A02H2 -7.486763 -0.206378 0.281332 +A03H3 -6.954530 -1.593217 0.037723 +A01O1 -3.044600 1.421700 0.199400 +A02H2 -3.803616 0.868273 0.235295 +A03H3 -3.356434 2.304969 0.278587 +A01O1 -1.944300 -2.076400 0.128700 +A02H2 -1.008603 -1.991043 0.158038 +A03H3 -2.291348 -1.368671 0.640903 +A01O1 -5.523500 -4.155400 0.271100 +A02H2 -5.481723 -4.842535 -0.369036 +A03H3 -4.691889 -3.717879 0.245170 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0111379933 + POLARIZATION ENERGY -0.0008465601 + DISPERSION ENERGY -0.0014846887 + EXCHANGE REPULSION ENERGY 0.0008105103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0126587318 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0021639922 + MAXIMUM GRADIENT 0.0051780586 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 -6.614562 -0.694911 0.228654 +A02H2 -7.478590 -1.065221 0.228673 +A03H3 -6.015554 -1.419344 0.236559 +A01O1 -3.134928 1.299282 0.209796 +A02H2 -4.067468 1.180771 0.210132 +A03H3 -2.985545 2.227376 0.210167 +A01O1 -2.020724 -2.053066 0.138813 +A02H2 -1.116896 -2.307073 0.091391 +A03H3 -2.029831 -1.157110 0.423164 +A01O1 -5.516886 -4.046176 0.238379 +A02H2 -5.391649 -4.762530 -0.357295 +A03H3 -4.707016 -3.569148 0.253487 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0148491770 + POLARIZATION ENERGY -0.0012890366 + DISPERSION ENERGY -0.0018998803 + EXCHANGE REPULSION ENERGY 0.0016409577 + POINT CHARGES ENERGY 0.0000000000 + 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EXCHANGE REPULSION ENERGY 0.0321647284 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0377599725 + + + ENERGY CHANGE -0.0000083425 + RMS GRADIENT 0.0000630938 + MAXIMUM GRADIENT 0.0001257909 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 -6.191452 -0.658777 0.236947 +A02H2 -7.130494 -0.615486 0.236959 +A03H3 -5.968070 -1.571890 0.236893 +A01O1 -3.572640 0.559781 0.213598 +A02H2 -4.493090 0.369146 0.223890 +A03H3 -3.495661 1.496561 0.227482 +A01O1 -2.424612 -2.095794 0.135100 +A02H2 -1.489660 -2.193455 0.133625 +A03H3 -2.594668 -1.171387 0.150179 +A01O1 -5.058251 -3.311041 0.243628 +A02H2 -5.104814 -3.942580 -0.451113 +A03H3 -4.153227 -3.069251 0.322009 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0493014731 + POLARIZATION ENERGY -0.0115485887 + DISPERSION ENERGY -0.0090729957 + EXCHANGE REPULSION ENERGY 0.0321621146 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0377609429 + + + ENERGY CHANGE -0.0000009704 + RMS GRADIENT 0.0000435368 + MAXIMUM GRADIENT 0.0000928939 + + + +OPTIMIZATION CONVERGED IN 19 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_1.out.y b/tests/opt_1.out.y new file mode 100644 index 00000000..e5cd8d04 --- /dev/null +++ b/tests/opt_1.out.y @@ -0,0 +1,907 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 + +SIMULATION SETTINGS + +run_type opt +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 -6.693900 -0.705300 0.203100 +A02H2 -7.486763 -0.206378 0.281332 +A03H3 -6.954530 -1.593217 0.037723 +A01O1 -3.044600 1.421700 0.199400 +A02H2 -3.803616 0.868273 0.235295 +A03H3 -3.356434 2.304969 0.278587 +A01O1 -1.944300 -2.076400 0.128700 +A02H2 -1.008603 -1.991043 0.158038 +A03H3 -2.291348 -1.368671 0.640903 +A01O1 -5.523500 -4.155400 0.271100 +A02H2 -5.481723 -4.842535 -0.369036 +A03H3 -4.691889 -3.717879 0.245170 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0111379933 + POLARIZATION ENERGY -0.0008465601 + DISPERSION ENERGY -0.0014846887 + EXCHANGE REPULSION ENERGY 0.0008105103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0126587318 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0021639922 + MAXIMUM GRADIENT 0.0051780586 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 -6.614562 -0.694911 0.228654 +A02H2 -7.478590 -1.065221 0.228673 +A03H3 -6.015554 -1.419344 0.236559 +A01O1 -3.134928 1.299282 0.209796 +A02H2 -4.067468 1.180771 0.210132 +A03H3 -2.985545 2.227376 0.210167 +A01O1 -2.020724 -2.053066 0.138813 +A02H2 -1.116896 -2.307073 0.091391 +A03H3 -2.029831 -1.157110 0.423164 +A01O1 -5.516886 -4.046176 0.238379 +A02H2 -5.391649 -4.762530 -0.357295 +A03H3 -4.707016 -3.569148 0.253487 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0148491770 + POLARIZATION ENERGY -0.0012890366 + DISPERSION ENERGY -0.0018998803 + EXCHANGE REPULSION ENERGY 0.0016409577 + POINT CHARGES ENERGY 0.0000000000 + 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EXCHANGE REPULSION ENERGY 0.0321647284 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0377599725 + + + ENERGY CHANGE -0.0000083425 + RMS GRADIENT 0.0000630938 + MAXIMUM GRADIENT 0.0001257909 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 -6.191452 -0.658777 0.236947 +A02H2 -7.130494 -0.615486 0.236959 +A03H3 -5.968070 -1.571890 0.236893 +A01O1 -3.572640 0.559781 0.213598 +A02H2 -4.493090 0.369146 0.223890 +A03H3 -3.495661 1.496561 0.227482 +A01O1 -2.424612 -2.095794 0.135100 +A02H2 -1.489660 -2.193455 0.133625 +A03H3 -2.594668 -1.171387 0.150179 +A01O1 -5.058251 -3.311041 0.243628 +A02H2 -5.104814 -3.942580 -0.451113 +A03H3 -4.153227 -3.069251 0.322009 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0493014731 + POLARIZATION ENERGY -0.0115485887 + DISPERSION ENERGY -0.0090729957 + EXCHANGE REPULSION ENERGY 0.0321621146 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0377609429 + + + ENERGY CHANGE -0.0000009704 + RMS GRADIENT 0.0000435368 + MAXIMUM GRADIENT 0.0000928939 + + + +OPTIMIZATION CONVERGED IN 19 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_2.out.x b/tests/opt_2.out.x new file mode 100644 index 00000000..d7dd8b2d --- /dev/null +++ b/tests/opt_2.out.x @@ -0,0 +1,823 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type opt +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +ENERGY MINIMIZATION JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + IND DIPOLES NORM: 0.004373 + IND DIPOLES NORM: 0.000055 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 2.58958859E-04 1.40867864E-04 -1.84655657E-04 +TORQUE -4.12552206E-04 1.34275274E-05 2.00144181E-03 + + GRADIENT ON FRAGMENT 2 (H2O_L) + 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ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0007881069 + MAXIMUM GRADIENT 0.0020014418 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 0.017475 0.000385 0.035633 +A02H2 -0.781409 0.495798 0.030564 +A03H3 -0.228333 -0.900322 -0.073823 +A01O1 5.052240 -0.011049 -0.003343 +A02H2 5.584488 0.763250 -0.032458 +A03H3 4.159924 0.278015 -0.065699 +A01N1 0.019717 4.981040 -0.082588 +A02H2 0.854100 5.134810 0.444968 +A03H3 -0.306532 4.057926 0.116358 +A04H4 -0.671296 5.628755 0.235409 + + + IND DIPOLES NORM: 0.005732 + IND DIPOLES NORM: 0.000076 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -3.73370770E-04 -1.12739394E-04 3.93312035E-05 +TORQUE 2.52806168E-04 4.98377970E-04 -1.23651009E-03 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 5.09534341E-04 1.43903852E-04 8.84880947E-06 +TORQUE 1.45873199E-04 -1.71472455E-04 -9.85558877E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -1.36163571E-04 -3.11644585E-05 -4.81800130E-05 +TORQUE 4.77165227E-05 -2.23191091E-04 -3.72003085E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0010979603 + POLARIZATION ENERGY -0.0000321982 + DISPERSION ENERGY -0.0001853339 + EXCHANGE REPULSION ENERGY 0.0000065803 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0013089120 + + + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 0.017475 0.000385 0.035633 +A02H2 -0.781409 0.495798 0.030564 +A03H3 -0.228333 -0.900322 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-0.077847 +A02H2 0.870581 5.186627 0.412404 +A03H3 -0.257652 4.056004 0.160390 +A04H4 -0.680076 5.614430 0.247548 + + + IND DIPOLES NORM: 0.002304 + IND DIPOLES NORM: 0.000031 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -3.30857624E-04 2.33751522E-06 -3.65542514E-05 +TORQUE 3.38184664E-05 3.62741075E-04 2.76258738E-04 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 4.68441128E-04 -1.46871423E-04 9.31579061E-06 +TORQUE 9.47429534E-05 -9.99153119E-05 4.11174580E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -1.37583504E-04 1.44533908E-04 2.72384608E-05 +TORQUE -3.88263058E-04 -1.55373218E-04 -5.60136086E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0014745364 + POLARIZATION ENERGY -0.0000293594 + DISPERSION ENERGY -0.0001902418 + EXCHANGE REPULSION ENERGY 0.0000071211 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0016870164 + + + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 0.029481 0.031500 0.030177 +A02H2 -0.901508 0.158643 0.002443 +A03H3 0.173819 -0.892698 -0.063095 +A01O1 5.034773 -0.017321 -0.003145 +A02H2 5.331961 0.873791 -0.038819 +A03H3 4.096581 0.013809 -0.053147 +A01N1 0.023842 4.984530 -0.077847 +A02H2 0.870581 5.186627 0.412404 +A03H3 -0.257652 4.056004 0.160390 +A04H4 -0.680076 5.614430 0.247548 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0014745364 + POLARIZATION ENERGY -0.0000293594 + DISPERSION ENERGY -0.0001902418 + EXCHANGE REPULSION ENERGY 0.0000071211 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0016870164 + + + ENERGY CHANGE -0.0003781044 + RMS GRADIENT 0.0002813650 + MAXIMUM GRADIENT 0.0005601361 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 0.052351 0.030114 0.033972 +A02H2 -0.872911 0.193380 0.003803 +A03H3 0.161728 -0.897130 -0.075248 +A01O1 5.000989 -0.011054 -0.003877 +A02H2 5.344568 0.863194 -0.040185 +A03H3 4.065960 0.068989 -0.058548 +A01N1 0.033825 4.977129 -0.079445 +A02H2 0.835441 5.295112 0.424989 +A03H3 -0.119469 4.018274 0.155620 +A04H4 -0.756634 5.502467 0.232565 + + + IND DIPOLES NORM: 0.000337 + IND DIPOLES NORM: 0.000003 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -3.76571007E-04 -5.52492898E-05 -2.00953453E-05 +TORQUE 8.03523825E-05 3.57526912E-04 9.43447236E-05 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 5.15971106E-04 -1.18862142E-04 1.57528398E-06 +TORQUE 7.96854225E-05 -1.53212219E-04 2.76361596E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -1.39400099E-04 1.74111431E-04 1.85200613E-05 +TORQUE -3.40972112E-04 -1.66054440E-04 -5.21527767E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0016153175 + POLARIZATION ENERGY -0.0000330357 + DISPERSION ENERGY -0.0001971870 + EXCHANGE REPULSION ENERGY 0.0000087937 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0018367466 + + + + L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 0.052351 0.030114 0.033972 +A02H2 -0.872911 0.193380 0.003803 +A03H3 0.161728 -0.897130 -0.075248 +A01O1 5.000989 -0.011054 -0.003877 +A02H2 5.344568 0.863194 -0.040185 +A03H3 4.065960 0.068989 -0.058548 +A01N1 0.033825 4.977129 -0.079445 +A02H2 0.835441 5.295112 0.424989 +A03H3 -0.119469 4.018274 0.155620 +A04H4 -0.756634 5.502467 0.232565 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0016153175 + POLARIZATION ENERGY -0.0000330357 + DISPERSION ENERGY -0.0001971870 + EXCHANGE REPULSION ENERGY 0.0000087937 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0018367466 + + + ENERGY CHANGE -0.0001497301 + RMS GRADIENT 0.0002494668 + MAXIMUM GRADIENT 0.0005215278 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 0.512947 0.066879 0.089131 +A02H2 -0.357812 0.411507 0.007371 +A03H3 0.485601 -0.807325 -0.255390 +A01O1 4.310247 0.117605 -0.016157 +A02H2 5.142636 0.554143 -0.031573 +A03H3 3.657535 0.787890 -0.107586 +A01N1 0.205192 4.804770 -0.101341 +A02H2 -0.634754 4.756290 0.437452 +A03H3 0.845501 5.404295 0.376917 +A04H4 0.604455 3.889565 -0.135155 + + + IND DIPOLES NORM: 0.004626 + IND DIPOLES NORM: 0.000056 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -9.14879141E-04 -1.14497807E-03 1.76720529E-04 +TORQUE 7.75885075E-04 6.77567178E-04 -2.99003836E-03 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 9.74966523E-04 8.87407507E-04 -8.27478787E-05 +TORQUE -5.39191276E-04 -1.00528933E-03 -3.64109104E-03 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -6.00873819E-05 2.57570561E-04 -9.39726504E-05 +TORQUE 4.28998463E-04 -8.31255118E-05 4.93387707E-06 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0019967522 + POLARIZATION ENERGY -0.0001132977 + DISPERSION ENERGY -0.0005183899 + EXCHANGE REPULSION ENERGY 0.0001369851 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0024914546 + + + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 0.512947 0.066879 0.089131 +A02H2 -0.357812 0.411507 0.007371 +A03H3 0.485601 -0.807325 -0.255390 +A01O1 4.310247 0.117605 -0.016157 +A02H2 5.142636 0.554143 -0.031573 +A03H3 3.657535 0.787890 -0.107586 +A01N1 0.205192 4.804770 -0.101341 +A02H2 -0.634754 4.756290 0.437452 +A03H3 0.845501 5.404295 0.376917 +A04H4 0.604455 3.889565 -0.135155 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0019967522 + 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2450578082041818477179012407885824.000000 + IND DIPOLES NORM: 3723342923159794224684184897585152.000000 diff --git a/tests/opt_2.out.y b/tests/opt_2.out.y new file mode 100644 index 00000000..e9fc2360 --- /dev/null +++ b/tests/opt_2.out.y @@ -0,0 +1,822 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 + +SIMULATION SETTINGS + +run_type opt +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +ENERGY MINIMIZATION JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 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b/tests/opt_3.out.x @@ -0,0 +1,5950 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +ENERGY MINIMIZATION JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.601572 0.104050 0.096435 +A02H2 -0.317017 0.239412 -0.050350 +A03H3 0.803252 -0.745809 -0.251042 +A01O1 4.188583 0.118985 -0.018670 +A02H2 4.919659 0.709567 -0.039049 +A03H3 3.416304 0.650480 -0.087761 +A01N1 0.235191 4.772273 -0.103166 +A02H2 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ON FRAGMENT 1 (H2O_L) + +FORCE -9.60635623E-05 1.30493016E-04 1.45523380E-05 +TORQUE 4.42103720E-04 3.34280719E-04 -7.04079984E-05 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 2.51997192E-05 -7.69815625E-06 9.86351895E-05 +TORQUE 6.52497217E-05 1.87574988E-04 -1.23554868E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 7.08638432E-05 -1.22794859E-04 -1.13187528E-04 +TORQUE -3.38819468E-05 8.37135068E-06 -1.13367878E-05 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222724470 + POLARIZATION ENERGY -0.0017368856 + DISPERSION ENERGY -0.0070294482 + EXCHANGE REPULSION ENERGY 0.0147775589 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162612220 + + + + L-BFGS-B optimizer new step + STATE AFTER 55 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 1.616876 1.658154 -0.549004 +A02H2 1.039174 2.207748 -1.046881 +A03H3 2.051314 1.100155 -1.168339 +A01O1 3.477568 -0.194979 0.032823 +A02H2 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-0.690592 4.198864 0.924467 +A04H4 0.840674 3.732961 0.694497 + + + IND DIPOLES NORM: 0.000845 + IND DIPOLES NORM: 0.000026 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -3.36863046E-05 6.94059930E-05 6.68187947E-05 +TORQUE 1.59445230E-04 7.50358542E-05 -3.32783334E-05 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -7.98564116E-07 -5.42941673E-06 -2.78990578E-06 +TORQUE -3.57997889E-05 2.39385572E-05 -2.86035494E-05 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 3.44848687E-05 -6.39765762E-05 -6.40288889E-05 +TORQUE -5.08684901E-05 2.63729476E-05 -1.82260585E-06 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222341445 + POLARIZATION ENERGY -0.0017313445 + DISPERSION ENERGY -0.0070138619 + EXCHANGE REPULSION ENERGY 0.0147127203 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162666304 + + + + L-BFGS-B optimizer new step + STATE AFTER 56 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 1.622187 1.663542 -0.546371 +A02H2 1.043303 2.209347 -1.047036 +A03H3 2.079489 1.123886 -1.165501 +A01O1 3.478180 -0.197730 0.027923 +A02H2 4.063139 -0.724312 0.541935 +A03H3 3.018662 0.355836 0.632971 +A01N1 -0.109123 3.535128 0.455954 +A02H2 -0.333148 2.626356 0.805387 +A03H3 -0.690592 4.198864 0.924467 +A04H4 0.840674 3.732961 0.694497 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222341445 + POLARIZATION ENERGY -0.0017313445 + DISPERSION ENERGY -0.0070138619 + EXCHANGE REPULSION ENERGY 0.0147127203 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162666304 + + + ENERGY CHANGE -0.0000054085 + RMS GRADIENT 0.0000555216 + MAXIMUM GRADIENT 0.0001688209 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 1.624600 1.665433 -0.547988 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-0.0221598215 + POLARIZATION ENERGY -0.0017197454 + DISPERSION ENERGY -0.0069927702 + EXCHANGE REPULSION ENERGY 0.0146047623 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162675748 + + + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 1.624600 1.665433 -0.547988 +A02H2 1.043704 2.207498 -1.050382 +A03H3 2.088693 1.130189 -1.165893 +A01O1 3.477701 -0.198390 0.027813 +A02H2 4.056141 -0.731819 0.542143 +A03H3 3.008889 0.345529 0.634478 +A01N1 -0.110671 3.534843 0.457636 +A02H2 -0.331158 2.625048 0.806655 +A03H3 -0.692134 4.196490 0.929102 +A04H4 0.839471 3.734756 0.693054 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0221598215 + POLARIZATION ENERGY -0.0017197454 + DISPERSION ENERGY -0.0069927702 + EXCHANGE REPULSION ENERGY 0.0146047623 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162675748 + + + ENERGY CHANGE -0.0000009444 + RMS GRADIENT 0.0000147333 + MAXIMUM GRADIENT 0.0000350264 + + + +OPTIMIZATION CONVERGED IN 57 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_3.out.y b/tests/opt_3.out.y new file mode 100644 index 00000000..335e7d4a --- /dev/null +++ b/tests/opt_3.out.y @@ -0,0 +1,5936 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +ENERGY MINIMIZATION JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.601572 0.104050 0.096435 +A02H2 -0.317017 0.239412 -0.050350 +A03H3 0.803252 -0.745809 -0.251042 +A01O1 4.188583 0.118985 -0.018670 +A02H2 4.919659 0.709567 -0.039049 +A03H3 3.416304 0.650480 -0.087761 +A01N1 0.235191 4.772273 -0.103166 +A02H2 -0.523189 4.322511 0.366654 +A03H3 0.517310 5.557741 0.446020 +A04H4 0.999952 4.130518 -0.141193 + + + IND DIPOLES NORM: 0.007282 + IND DIPOLES NORM: 0.000154 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -1.93106254E-03 -7.06886647E-04 3.06575992E-04 +TORQUE 1.20599833E-03 5.85554953E-04 -6.87901224E-04 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 1.87329568E-03 4.94008333E-04 -2.23242692E-04 +TORQUE -9.34368653E-04 -1.54326685E-03 -2.01692547E-03 + + GRADIENT ON FRAGMENT 3 (NH3_L) + 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EXCHANGE REPULSION ENERGY 0.0003162675 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0041321518 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0010961175 + MAXIMUM GRADIENT 0.0020970564 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 0.803067 0.200630 0.052451 +A02H2 -0.095009 -0.031356 -0.100251 +A03H3 1.310241 -0.570358 -0.126508 +A01O1 4.022063 0.088628 -0.012857 +A02H2 4.040059 1.017786 0.128621 +A03H3 3.129293 -0.180524 0.106277 +A01N1 0.231340 4.747850 -0.094477 +A02H2 -0.588724 4.465583 0.401484 +A03H3 0.656685 5.496884 0.411671 +A04H4 0.868565 3.978408 -0.102201 + + + IND DIPOLES NORM: 0.010227 + IND DIPOLES NORM: 0.000304 + IND DIPOLES NORM: 0.000003 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 3.74074913E-03 2.21398364E-03 1.27020194E-03 +TORQUE -2.14567505E-03 -4.09066795E-03 1.26932007E-02 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -3.82188129E-03 -2.56119880E-03 -1.27052494E-03 +TORQUE 2.14723643E-03 -3.52166651E-03 3.32387121E-03 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 8.11321628E-05 3.47215166E-04 3.22999518E-07 +TORQUE 6.02223139E-05 -2.73265421E-04 6.22931222E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0003221349 + POLARIZATION ENERGY -0.0003616938 + DISPERSION ENERGY -0.0014365132 + EXCHANGE REPULSION ENERGY 0.0023619408 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002415989 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 0.647812 0.126643 0.086736 +A02H2 -0.277832 0.179824 -0.068281 +A03H3 0.919988 -0.719072 -0.220448 +A01O1 4.152861 0.107794 -0.017110 +A02H2 4.751210 0.832800 -0.021520 +A03H3 3.288516 0.477226 -0.027186 +A01N1 0.234328 4.766769 -0.101203 +A02H2 -0.540699 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GRADIENT 0.0001929290 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 1.628213 1.669335 -0.545451 +A02H2 1.048747 2.223020 -1.036701 +A03H3 2.079814 1.134800 -1.173148 +A01O1 3.478480 -0.201808 0.026449 +A02H2 4.053796 -0.744757 0.534280 +A03H3 3.023286 0.347540 0.638569 +A01N1 -0.114178 3.533603 0.456319 +A02H2 -0.336082 2.624451 0.806113 +A03H3 -0.704553 4.195018 0.916909 +A04H4 0.831872 3.738085 0.703976 + + + IND DIPOLES NORM: 0.001804 + IND DIPOLES NORM: 0.000060 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -1.89305555E-04 2.21765914E-04 -1.35132562E-04 +TORQUE 7.88747228E-04 6.56369908E-04 -1.61475304E-04 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 1.28802734E-04 -1.04833956E-04 2.73440672E-04 +TORQUE 3.88751533E-04 4.21988871E-04 -1.06996568E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 6.05028205E-05 -1.16931957E-04 -1.38308111E-04 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GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -9.59781672E-05 1.30433215E-04 1.46123430E-05 +TORQUE 4.42101978E-04 3.34227608E-04 -7.04342396E-05 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE 2.51344941E-05 -7.63911409E-06 9.85899109E-05 +TORQUE 6.52001897E-05 1.87544677E-04 -1.23563242E-04 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 7.08436731E-05 -1.22794101E-04 -1.13202254E-04 +TORQUE -3.38572782E-05 8.47107610E-06 -1.13539282E-05 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222724958 + POLARIZATION ENERGY -0.0017368876 + DISPERSION ENERGY -0.0070294747 + EXCHANGE REPULSION ENERGY 0.0147776359 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162612222 + + + + L-BFGS-B optimizer new step + STATE AFTER 55 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 1.616878 1.658155 -0.549005 +A02H2 1.039177 2.207748 -1.046884 +A03H3 2.051316 1.100155 -1.168339 +A01O1 3.477566 -0.194977 0.032824 +A02H2 4.085356 -0.698386 0.543554 +A03H3 3.049081 0.389917 0.631133 +A01N1 -0.104905 3.535556 0.454092 +A02H2 -0.332636 2.627594 0.803234 +A03H3 -0.684667 4.201363 0.921780 +A04H4 0.845256 3.730026 0.693951 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222724958 + POLARIZATION ENERGY -0.0017368876 + DISPERSION ENERGY -0.0070294747 + EXCHANGE REPULSION ENERGY 0.0147776359 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162612222 + + + ENERGY CHANGE -0.0000036536 + RMS GRADIENT 0.0001578283 + MAXIMUM GRADIENT 0.0005556507 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 1.622189 1.663544 -0.546375 +A02H2 1.043305 2.209347 -1.047040 +A03H3 2.079488 1.123884 -1.165503 +A01O1 3.478176 -0.197728 0.027927 +A02H2 4.063139 -0.724308 0.541937 +A03H3 3.018666 0.355844 0.632975 +A01N1 -0.109123 3.535124 0.455955 +A02H2 -0.333142 2.626350 0.805386 +A03H3 -0.690591 4.198857 0.924473 +A04H4 0.840676 3.732959 0.694492 + + + IND DIPOLES NORM: 0.000845 + IND DIPOLES NORM: 0.000026 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -3.36572555E-05 6.93928156E-05 6.67991249E-05 +TORQUE 1.59533467E-04 7.50736406E-05 -3.32994859E-05 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -8.27067218E-07 -5.39881946E-06 -2.75771602E-06 +TORQUE -3.57339905E-05 2.40328817E-05 -2.86441514E-05 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 3.44843228E-05 -6.39939961E-05 -6.40414089E-05 +TORQUE -5.08630888E-05 2.64339343E-05 -1.82775888E-06 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222341779 + POLARIZATION ENERGY -0.0017313411 + DISPERSION ENERGY -0.0070138882 + EXCHANGE REPULSION ENERGY 0.0147127769 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162666302 + + + + L-BFGS-B optimizer new step + STATE AFTER 56 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 1.622189 1.663544 -0.546375 +A02H2 1.043305 2.209347 -1.047040 +A03H3 2.079488 1.123884 -1.165503 +A01O1 3.478176 -0.197728 0.027927 +A02H2 4.063139 -0.724308 0.541937 +A03H3 3.018666 0.355844 0.632975 +A01N1 -0.109123 3.535124 0.455955 +A02H2 -0.333142 2.626350 0.805386 +A03H3 -0.690591 4.198857 0.924473 +A04H4 0.840676 3.732959 0.694492 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0222341779 + POLARIZATION ENERGY -0.0017313411 + DISPERSION ENERGY -0.0070138882 + EXCHANGE REPULSION ENERGY 0.0147127769 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162666302 + + + ENERGY CHANGE -0.0000054080 + RMS GRADIENT 0.0000555401 + MAXIMUM GRADIENT 0.0001689122 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O1 1.624601 1.665435 -0.547991 +A02H2 1.043704 2.207497 -1.050387 +A03H3 2.088697 1.130192 -1.165894 +A01O1 3.477699 -0.198388 0.027815 +A02H2 4.056138 -0.731818 0.542145 +A03H3 3.008886 0.345529 0.634481 +A01N1 -0.110670 3.534839 0.457637 +A02H2 -0.331154 2.625043 0.806655 +A03H3 -0.692133 4.196485 0.929105 +A04H4 0.839472 3.734754 0.693052 + + + IND DIPOLES NORM: 0.000374 + IND DIPOLES NORM: 0.000017 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 1.39452601E-05 8.30267527E-06 2.37903728E-05 +TORQUE 3.56125332E-05 -1.41471550E-05 -8.01362684E-06 + + GRADIENT ON FRAGMENT 2 (H2O_L) + +FORCE -4.04017010E-06 -7.62931963E-06 -1.39507763E-05 +TORQUE -2.86426125E-05 4.79501772E-06 7.69042773E-07 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE -9.90508998E-06 -6.73355645E-07 -9.83959658E-06 +TORQUE -3.29496384E-05 1.86660761E-05 1.12530201E-05 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0221598618 + POLARIZATION ENERGY -0.0017197448 + DISPERSION ENERGY -0.0069927944 + EXCHANGE REPULSION ENERGY 0.0146048260 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162675750 + + + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 1.624601 1.665435 -0.547991 +A02H2 1.043704 2.207497 -1.050387 +A03H3 2.088697 1.130192 -1.165894 +A01O1 3.477699 -0.198388 0.027815 +A02H2 4.056138 -0.731818 0.542145 +A03H3 3.008886 0.345529 0.634481 +A01N1 -0.110670 3.534839 0.457637 +A02H2 -0.331154 2.625043 0.806655 +A03H3 -0.692133 4.196485 0.929105 +A04H4 0.839472 3.734754 0.693052 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0221598618 + POLARIZATION ENERGY -0.0017197448 + DISPERSION ENERGY -0.0069927944 + EXCHANGE REPULSION ENERGY 0.0146048260 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0162675750 + + + ENERGY CHANGE -0.0000009448 + RMS GRADIENT 0.0000147265 + MAXIMUM GRADIENT 0.0000350346 + + + +OPTIMIZATION CONVERGED IN 57 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_0.out.x b/tests/pairwise_0.out.x new file mode 100644 index 00000000..a706a343 --- /dev/null +++ b/tests/pairwise_0.out.x @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0000532727 + LATTICE POLARIZATION ENERGY -0.0000451177 + LATTICE DISPERSION ENERGY -0.0001771330 + LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0001610266 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_0.out.y b/tests/pairwise_0.out.y new file mode 100644 index 00000000..3f4a7bf0 --- /dev/null +++ b/tests/pairwise_0.out.y @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0000532727 + LATTICE POLARIZATION ENERGY -0.0000451177 + LATTICE DISPERSION ENERGY -0.0001771330 + LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0001610266 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:14 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_1.out.x b/tests/pairwise_1.out.x new file mode 100644 index 00000000..1fb8d76b --- /dev/null +++ b/tests/pairwise_1.out.x @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 1 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 1 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 1 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 + PAIRWISE POLARIZATION ENERGY 0.0000021669 + PAIRWISE DISPERSION ENERGY -0.0000125712 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000760351 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0004150880 + LATTICE POLARIZATION ENERGY -0.0000214122 + LATTICE DISPERSION ENERGY -0.0000872918 + LATTICE EXCHANGE REPULSION ENERGY 0.0000045832 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY 0.0003109672 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_1.out.y b/tests/pairwise_1.out.y new file mode 100644 index 00000000..9f70a937 --- /dev/null +++ b/tests/pairwise_1.out.y @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 1 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 1 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 1 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 + PAIRWISE POLARIZATION ENERGY 0.0000021669 + PAIRWISE DISPERSION ENERGY -0.0000125712 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000760351 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0004150880 + LATTICE POLARIZATION ENERGY -0.0000214122 + LATTICE DISPERSION ENERGY -0.0000872918 + LATTICE EXCHANGE REPULSION ENERGY 0.0000045832 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY 0.0003109672 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_2.out.x b/tests/pairwise_2.out.x new file mode 100644 index 00000000..f220cb8d --- /dev/null +++ b/tests/pairwise_2.out.x @@ -0,0 +1,190 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 2 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 2 (NH3_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 2 (NH3_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 + PAIRWISE POLARIZATION ENERGY 0.0000021669 + PAIRWISE DISPERSION ENERGY -0.0000125712 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000760351 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 2 (NH3_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0001889490 + LATTICE POLARIZATION ENERGY -0.0000193717 + LATTICE DISPERSION ENERGY -0.0001149836 + LATTICE EXCHANGE REPULSION ENERGY 0.0000033807 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0003199235 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_2.out.y b/tests/pairwise_2.out.y new file mode 100644 index 00000000..b7b9d6b2 --- /dev/null +++ b/tests/pairwise_2.out.y @@ -0,0 +1,190 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 2 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 2 (NH3_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 2 (NH3_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 + PAIRWISE POLARIZATION ENERGY 0.0000021669 + PAIRWISE DISPERSION ENERGY -0.0000125712 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000760351 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 2 (NH3_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0001889490 + LATTICE POLARIZATION ENERGY -0.0000193717 + LATTICE DISPERSION ENERGY -0.0001149836 + LATTICE EXCHANGE REPULSION ENERGY 0.0000033807 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0003199235 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_x.out.x b/tests/pairwise_x.out.x new file mode 100644 index 00000000..1ec774f0 --- /dev/null +++ b/tests/pairwise_x.out.x @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -1 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_x.out.y b/tests/pairwise_x.out.y new file mode 100644 index 00000000..628c7084 --- /dev/null +++ b/tests/pairwise_x.out.y @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -1 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_1.out.x b/tests/pbc_1.out.x new file mode 100644 index 00000000..897709b7 --- /dev/null +++ b/tests/pbc_1.out.x @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.24703 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise false +print_pbc true +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 0.613530 -0.885614 +A05O5 1.372047 0.627966 -0.868978 +A06O6 -1.372047 -0.627966 0.868978 +A07O7 1.287041 -0.633379 0.986897 +A08O8 -1.287041 0.633379 -0.986897 +A01C1 3.377945 3.023741 2.445957 +A02C2 4.913577 2.991260 2.446936 +A03H3 1.914787 2.393969 1.560831 +A04H4 6.376735 3.621032 3.332062 +A05O5 2.773713 3.635466 3.315423 +A06O6 5.517809 2.379535 1.577470 +A07O7 2.858721 2.374120 1.459549 +A08O8 5.432801 3.640881 3.433344 +A01C1 -1.600662 0.016241 4.893383 +A02C2 -3.136294 -0.016240 4.892404 +A03H3 -0.137504 -0.613531 5.778509 +A04H4 -4.599452 0.613532 4.007278 +A05O5 -0.996430 0.627966 4.023917 +A06O6 -3.740526 -0.627965 5.761870 +A07O7 -1.081438 -0.633380 5.879791 +A08O8 -3.655518 0.633381 3.905996 +A01C1 1.009466 3.023741 7.338851 +A02C2 2.545098 2.991260 7.339829 +A03H3 -0.453692 2.393970 6.453726 +A04H4 4.008256 3.621031 8.224954 +A05O5 0.405235 3.635465 8.208318 +A06O6 3.149329 2.379536 6.470362 +A07O7 0.490241 2.374121 6.352443 +A08O8 3.064322 3.640880 8.326237 +A01C1 0.767816 6.031240 0.000489 +A02C2 -0.767816 5.998759 -0.000489 +A03H3 2.230974 5.401469 0.885615 +A04H4 -2.230974 6.628530 -0.885615 +A05O5 1.372047 6.642963 -0.868979 +A06O6 -1.372047 5.387036 0.868979 +A07O7 1.287041 5.381621 0.986898 +A08O8 -1.287040 6.648378 -0.986898 +A01C1 3.377945 9.038740 2.445957 +A02C2 4.913577 9.006260 2.446936 +A03H3 1.914788 8.408968 1.560830 +A04H4 6.376734 9.636032 3.332063 +A05O5 2.773713 9.650463 3.315424 +A06O6 5.517809 8.394537 1.577469 +A07O7 2.858722 8.389120 1.459548 +A08O8 5.432800 9.655880 3.433345 +A01C1 -1.600662 6.031241 4.893383 +A02C2 -3.136294 5.998760 4.892404 +A03H3 -0.137504 5.401469 5.778509 +A04H4 -4.599452 6.628532 4.007278 +A05O5 -0.996430 6.642966 4.023917 +A06O6 -3.740526 5.387035 5.761870 +A07O7 -1.081438 5.381620 5.879791 +A08O8 -3.655518 6.648381 3.905996 +A01C1 1.009466 9.038740 7.338851 +A02C2 2.545098 9.006260 7.339829 +A03H3 -0.453692 8.408969 6.453725 +A04H4 4.008256 9.636031 8.224955 +A05O5 0.405234 9.650462 8.208319 +A06O6 3.149330 8.394538 6.470361 +A07O7 0.490242 8.389121 6.352442 +A08O8 3.064322 9.655879 8.326238 +A01C1 6.097816 0.016241 0.000489 +A02C2 4.562184 -0.016241 -0.000489 +A03H3 7.560975 -0.613530 0.885614 +A04H4 3.099025 0.613530 -0.885614 +A05O5 6.702047 0.627966 -0.868978 +A06O6 3.957953 -0.627966 0.868978 +A07O7 6.617041 -0.633379 0.986897 +A08O8 4.042959 0.633379 -0.986897 +A01C1 8.707945 3.023741 2.445957 +A02C2 10.243577 2.991260 2.446936 +A03H3 7.244787 2.393969 1.560831 +A04H4 11.706735 3.621032 3.332062 +A05O5 8.103713 3.635466 3.315423 +A06O6 10.847809 2.379535 1.577470 +A07O7 8.188721 2.374120 1.459549 +A08O8 10.762801 3.640881 3.433344 +A01C1 3.729338 0.016241 4.893383 +A02C2 2.193706 -0.016240 4.892404 +A03H3 5.192496 -0.613531 5.778509 +A04H4 0.730548 0.613532 4.007278 +A05O5 4.333570 0.627966 4.023917 +A06O6 1.589474 -0.627965 5.761870 +A07O7 4.248562 -0.633380 5.879791 +A08O8 1.674482 0.633381 3.905996 +A01C1 6.339466 3.023741 7.338851 +A02C2 7.875098 2.991260 7.339829 +A03H3 4.876308 2.393970 6.453726 +A04H4 9.338256 3.621031 8.224954 +A05O5 5.735235 3.635465 8.208318 +A06O6 8.479329 2.379536 6.470362 +A07O7 5.820241 2.374121 6.352443 +A08O8 8.394322 3.640880 8.326237 +A01C1 6.097816 6.031240 0.000489 +A02C2 4.562184 5.998759 -0.000489 +A03H3 7.560974 5.401469 0.885615 +A04H4 3.099026 6.628530 -0.885615 +A05O5 6.702047 6.642963 -0.868979 +A06O6 3.957953 5.387036 0.868979 +A07O7 6.617041 5.381621 0.986898 +A08O8 4.042960 6.648378 -0.986898 +A01C1 8.707945 9.038740 2.445957 +A02C2 10.243577 9.006260 2.446936 +A03H3 7.244788 8.408968 1.560830 +A04H4 11.706734 9.636032 3.332063 +A05O5 8.103713 9.650463 3.315424 +A06O6 10.847809 8.394537 1.577469 +A07O7 8.188722 8.389120 1.459548 +A08O8 10.762800 9.655880 3.433345 +A01C1 3.729338 6.031241 4.893383 +A02C2 2.193706 5.998760 4.892404 +A03H3 5.192496 5.401469 5.778509 +A04H4 0.730548 6.628532 4.007278 +A05O5 4.333570 6.642966 4.023917 +A06O6 1.589474 5.387035 5.761870 +A07O7 4.248562 5.381620 5.879791 +A08O8 1.674482 6.648381 3.905996 +A01C1 6.339466 9.038740 7.338851 +A02C2 7.875098 9.006260 7.339829 +A03H3 4.876308 8.408969 6.453725 +A04H4 9.338256 9.636031 8.224955 +A05O5 5.735234 9.650462 8.208319 +A06O6 8.479330 8.394538 6.470361 +A07O7 5.820242 8.389121 6.352442 +A08O8 8.394322 9.655879 8.326238 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.2018733221 + POLARIZATION ENERGY -0.0529248558 + DISPERSION ENERGY -0.1654550376 + EXCHANGE REPULSION ENERGY 0.1732232997 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470299158 + + + REFERENCE ENERGY -0.2470299158 + COMPUTED ENERGY -0.2470299158 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_1.out.y b/tests/pbc_1.out.y new file mode 100644 index 00000000..2b5b4b3f --- /dev/null +++ b/tests/pbc_1.out.y @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.24703 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise false +print_pbc true +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 0.613530 -0.885614 +A05O5 1.372047 0.627966 -0.868978 +A06O6 -1.372047 -0.627966 0.868978 +A07O7 1.287041 -0.633379 0.986897 +A08O8 -1.287041 0.633379 -0.986897 +A01C1 3.377945 3.023741 2.445957 +A02C2 4.913577 2.991260 2.446936 +A03H3 1.914787 2.393969 1.560831 +A04H4 6.376735 3.621032 3.332062 +A05O5 2.773713 3.635466 3.315423 +A06O6 5.517809 2.379535 1.577470 +A07O7 2.858721 2.374120 1.459549 +A08O8 5.432801 3.640881 3.433344 +A01C1 -1.600662 0.016241 4.893383 +A02C2 -3.136294 -0.016240 4.892404 +A03H3 -0.137504 -0.613531 5.778509 +A04H4 -4.599452 0.613532 4.007278 +A05O5 -0.996430 0.627966 4.023917 +A06O6 -3.740526 -0.627965 5.761870 +A07O7 -1.081438 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10.847809 8.394537 1.577469 +A07O7 8.188722 8.389120 1.459548 +A08O8 10.762800 9.655880 3.433345 +A01C1 3.729338 6.031241 4.893383 +A02C2 2.193706 5.998760 4.892404 +A03H3 5.192496 5.401469 5.778509 +A04H4 0.730548 6.628532 4.007278 +A05O5 4.333570 6.642966 4.023917 +A06O6 1.589474 5.387035 5.761870 +A07O7 4.248562 5.381620 5.879791 +A08O8 1.674482 6.648381 3.905996 +A01C1 6.339466 9.038740 7.338851 +A02C2 7.875098 9.006260 7.339829 +A03H3 4.876308 8.408969 6.453725 +A04H4 9.338256 9.636031 8.224955 +A05O5 5.735234 9.650462 8.208319 +A06O6 8.479330 8.394538 6.470361 +A07O7 5.820242 8.389121 6.352442 +A08O8 8.394322 9.655879 8.326238 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.2018733221 + POLARIZATION ENERGY -0.0529248558 + DISPERSION ENERGY -0.1654550376 + EXCHANGE REPULSION ENERGY 0.1732232997 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470299158 + + + REFERENCE ENERGY -0.2470299158 + COMPUTED ENERGY -0.2470299158 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_2.out.x b/tests/pbc_2.out.x new file mode 100644 index 00000000..42084afe --- /dev/null +++ b/tests/pbc_2.out.x @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:45 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.24703 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 0.613530 -0.885614 +A05O5 1.372047 0.627966 -0.868978 +A06O6 -1.372047 -0.627966 0.868978 +A07O7 1.287041 -0.633379 0.986897 +A08O8 -1.287041 0.633379 -0.986897 +A01C1 3.377945 3.023741 2.445957 +A02C2 4.913577 2.991260 2.446936 +A03H3 1.914787 2.393969 1.560831 +A04H4 6.376735 3.621032 3.332062 +A05O5 2.773713 3.635466 3.315423 +A06O6 5.517809 2.379535 1.577470 +A07O7 2.858721 2.374120 1.459549 +A08O8 5.432801 3.640881 3.433344 +A01C1 -1.600662 0.016241 4.893383 +A02C2 -3.136294 -0.016240 4.892404 +A03H3 -0.137504 -0.613531 5.778509 +A04H4 -4.599452 0.613532 4.007278 +A05O5 -0.996430 0.627966 4.023917 +A06O6 -3.740526 -0.627965 5.761870 +A07O7 -1.081438 -0.633380 5.879791 +A08O8 -3.655518 0.633381 3.905996 +A01C1 1.009466 3.023741 7.338851 +A02C2 2.545098 2.991260 7.339829 +A03H3 -0.453692 2.393970 6.453726 +A04H4 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+A03H3 5.192496 5.401469 5.778509 +A04H4 0.730548 6.628532 4.007278 +A05O5 4.333570 6.642966 4.023917 +A06O6 1.589474 5.387035 5.761870 +A07O7 4.248562 5.381620 5.879791 +A08O8 1.674482 6.648381 3.905996 +A01C1 6.339466 9.038740 7.338851 +A02C2 7.875098 9.006260 7.339829 +A03H3 4.876308 8.408969 6.453725 +A04H4 9.338256 9.636031 8.224955 +A05O5 5.735234 9.650462 8.208319 +A06O6 8.479330 8.394538 6.470361 +A07O7 5.820242 8.389121 6.352442 +A08O8 8.394322 9.655879 8.326238 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.2018733221 + POLARIZATION ENERGY -0.0529248558 + DISPERSION ENERGY -0.1654550376 + EXCHANGE REPULSION ENERGY 0.1732232997 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470299158 + + + REFERENCE ENERGY -0.2470299158 + COMPUTED ENERGY -0.2470299158 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pbc_2.out.y b/tests/pbc_2.out.y new file mode 100644 index 00000000..5cd548fd --- /dev/null +++ b/tests/pbc_2.out.y @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:15 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.24703 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 1 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 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7.339829 +A03H3 4.876308 2.393970 6.453726 +A04H4 9.338256 3.621031 8.224954 +A05O5 5.735235 3.635465 8.208318 +A06O6 8.479329 2.379536 6.470362 +A07O7 5.820241 2.374121 6.352443 +A08O8 8.394322 3.640880 8.326237 +A01C1 6.097816 6.031240 0.000489 +A02C2 4.562184 5.998759 -0.000489 +A03H3 7.560974 5.401469 0.885615 +A04H4 3.099026 6.628530 -0.885615 +A05O5 6.702047 6.642963 -0.868979 +A06O6 3.957953 5.387036 0.868979 +A07O7 6.617041 5.381621 0.986898 +A08O8 4.042960 6.648378 -0.986898 +A01C1 8.707945 9.038740 2.445957 +A02C2 10.243577 9.006260 2.446936 +A03H3 7.244788 8.408968 1.560830 +A04H4 11.706734 9.636032 3.332063 +A05O5 8.103713 9.650463 3.315424 +A06O6 10.847809 8.394537 1.577469 +A07O7 8.188722 8.389120 1.459548 +A08O8 10.762800 9.655880 3.433345 +A01C1 3.729338 6.031241 4.893383 +A02C2 2.193706 5.998760 4.892404 +A03H3 5.192496 5.401469 5.778509 +A04H4 0.730548 6.628532 4.007278 +A05O5 4.333570 6.642966 4.023917 +A06O6 1.589474 5.387035 5.761870 +A07O7 4.248562 5.381620 5.879791 +A08O8 1.674482 6.648381 3.905996 +A01C1 6.339466 9.038740 7.338851 +A02C2 7.875098 9.006260 7.339829 +A03H3 4.876308 8.408969 6.453725 +A04H4 9.338256 9.636031 8.224955 +A05O5 5.735234 9.650462 8.208319 +A06O6 8.479330 8.394538 6.470361 +A07O7 5.820242 8.389121 6.352442 +A08O8 8.394322 9.655879 8.326238 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.2018733221 + POLARIZATION ENERGY -0.0529248558 + DISPERSION ENERGY -0.1654550376 + EXCHANGE REPULSION ENERGY 0.1732232997 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470299158 + + + REFERENCE ENERGY -0.2470299158 + COMPUTED ENERGY -0.2470299158 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pol_1a.out.x b/tests/pol_1a.out.x new file mode 100644 index 00000000..980a65b0 --- /dev/null +++ b/tests/pol_1a.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000277724 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002777238 + + + REFERENCE ENERGY 0.0002777238 + COMPUTED ENERGY 0.0002777238 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 +N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH +A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 +N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH +A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 +N F0002 -1.08493831E-04 3.53615307E-05 4.69424538E-05 MATCH +A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 +N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1a.out.y b/tests/pol_1a.out.y new file mode 100644 index 00000000..8119eca1 --- /dev/null +++ b/tests/pol_1a.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000277724 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002777238 + + + REFERENCE ENERGY 0.0002777238 + COMPUTED ENERGY 0.0002777238 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 +N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH +A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 +N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH +A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 +N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH +A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 +N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1b.out.x b/tests/pol_1b.out.x new file mode 100644 index 00000000..630c5906 --- /dev/null +++ b/tests/pol_1b.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000277724 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002777238 + + + REFERENCE ENERGY 0.0002777238 + COMPUTED ENERGY 0.0002777238 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 +N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH +A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 +N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH +A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 +N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH +A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 +N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1b.out.y b/tests/pol_1b.out.y new file mode 100644 index 00000000..b5b88b1b --- /dev/null +++ b/tests/pol_1b.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000277724 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0002777238 + + + REFERENCE ENERGY 0.0002777238 + COMPUTED ENERGY 0.0002777238 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 +N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH +A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 +N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH +A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 +N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH +A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 +N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2a.out.x b/tests/pol_2a.out.x new file mode 100644 index 00000000..955ece42 --- /dev/null +++ b/tests/pol_2a.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00136852 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0013685226 + + + REFERENCE ENERGY 0.0013685212 + COMPUTED ENERGY 0.0013685226 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 +N F0001 -2.11852018E-04 -8.09720808E-04 -1.70339267E-03 MATCH +A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 +N D0001 -2.65532693E-03 5.68917380E-04 -2.65532693E-03 MATCH +A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 +N F0002 -9.25282746E-05 8.56845540E-05 -3.93836279E-04 MATCH +A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 +N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH +A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 +N F0003 5.12922161E-04 4.05477688E-04 7.54630711E-04 MATCH +A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 +N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH +A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 +N F0004 -9.35708522E-05 4.13707314E-04 9.82398988E-04 MATCH +A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 +N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH +A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 +N F0005 -1.14971015E-04 -9.51487304E-05 3.60199250E-04 MATCH +A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 +N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2a.out.y b/tests/pol_2a.out.y new file mode 100644 index 00000000..c6b1c758 --- /dev/null +++ b/tests/pol_2a.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00136852 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0013685226 + + + REFERENCE ENERGY 0.0013685212 + COMPUTED ENERGY 0.0013685226 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 +N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH +A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 +N D0001 -2.65532693E-03 5.68917380E-04 -2.65532693E-03 MATCH +A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 +N F0002 -9.25282733E-05 8.56845554E-05 -3.93836279E-04 MATCH +A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 +N D0002 7.26685470E-05 6.10962847E-04 -3.81599288E-04 MATCH +A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 +N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH +A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 +N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH +A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 +N F0004 -9.35708521E-05 4.13707314E-04 9.82398988E-04 MATCH +A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 +N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH +A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 +N F0005 -1.14971015E-04 -9.51487306E-05 3.60199251E-04 MATCH +A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 +N D0005 -1.11358921E-03 -2.67235721E-04 7.10586883E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2b.out.x b/tests/pol_2b.out.x new file mode 100644 index 00000000..8354a965 --- /dev/null +++ b/tests/pol_2b.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00136852 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0013685226 + + + REFERENCE ENERGY 0.0013685212 + COMPUTED ENERGY 0.0013685226 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 +N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH +A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 +N D0001 -2.65532693E-03 5.68917379E-04 -2.65532693E-03 MATCH +A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 +N F0002 -9.25282745E-05 8.56845549E-05 -3.93836280E-04 MATCH +A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 +N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH +A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 +N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH +A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 +N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH +A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 +N F0004 -9.35708523E-05 4.13707314E-04 9.82398988E-04 MATCH +A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 +N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH +A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 +N F0005 -1.14971017E-04 -9.51487303E-05 3.60199251E-04 MATCH +A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 +N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2b.out.y b/tests/pol_2b.out.y new file mode 100644 index 00000000..b7a5e2d4 --- /dev/null +++ b/tests/pol_2b.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00136852 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0013685226 + + + REFERENCE ENERGY 0.0013685212 + COMPUTED ENERGY 0.0013685226 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 +N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH +A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 +N D0001 -2.65532693E-03 5.68917379E-04 -2.65532693E-03 MATCH +A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 +N F0002 -9.25282745E-05 8.56845549E-05 -3.93836280E-04 MATCH +A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 +N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH +A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 +N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH +A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 +N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH +A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 +N F0004 -9.35708523E-05 4.13707314E-04 9.82398988E-04 MATCH +A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 +N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH +A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 +N F0005 -1.14971017E-04 -9.51487303E-05 3.60199251E-04 MATCH +A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 +N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_3a.out.x b/tests/pol_3a.out.x new file mode 100644 index 00000000..9571e54d --- /dev/null +++ b/tests/pol_3a.out.x @@ -0,0 +1,5208 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0066096 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 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GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 +TORQUE 1.84873174E-03 -6.54303686E-03 -3.61280285E-04 + + GRADIENT ON FRAGMENT 2 (NH3_L) + +FORCE -2.47985110E-03 -2.76625217E-04 2.93434578E-03 +TORQUE -3.31248787E-03 -4.80144502E-03 -4.64422722E-03 + + GRADIENT ON FRAGMENT 3 (NH3_L) + +FORCE 2.13414327E-03 2.37006923E-03 1.56559307E-03 +TORQUE -5.18840183E-04 -4.40607581E-04 -1.63881939E-03 + + GRADIENT ON FRAGMENT 4 (NH3_L) + +FORCE -2.00178014E-03 4.53942894E-03 1.14007646E-04 +TORQUE -1.11590501E-03 2.17665874E-03 -3.55565903E-03 + + GRADIENT ON FRAGMENT 5 (CH3OH_L) + +FORCE -4.99704727E-04 3.74167743E-03 -1.72265797E-03 +TORQUE 1.08138326E-02 5.64654252E-03 -3.19263028E-03 + + GRADIENT ON FRAGMENT 6 (H2O_L) + +FORCE -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 +TORQUE -2.38005999E-03 4.23225983E-03 1.05675359E-02 + + GRADIENT ON FRAGMENT 7 (H2O_L) + +FORCE 7.82896414E-04 1.74412250E-04 -6.86114695E-04 +TORQUE 3.75282705E-04 -3.23311555E-03 -1.14716081E-03 + + GRADIENT ON FRAGMENT 8 (CH3OH_L) + +FORCE 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 +TORQUE 1.24277115E-03 -2.63624634E-03 -5.02333301E-04 + + GRADIENT ON FRAGMENT 9 (H2O_L) + +FORCE 5.30975833E-05 5.93533209E-04 3.66078941E-04 +TORQUE -1.53822628E-03 -4.81466680E-03 2.68412573E-03 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026556469 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0066087975 + + + REFERENCE ENERGY -0.0066095992 + COMPUTED ENERGY -0.0066087975 MATCH + + + COMPUTING NUMERICAL GRADIENT + + GEOMETRY (ANGSTROMS) + +A01O1 -3.395000 -1.900000 -3.700000 +A02H2 -3.518419 -1.130057 -3.174996 +A03H3 -2.581284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 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b/tests/pol_3a.out.y new file mode 100644 index 00000000..b87eadad --- /dev/null +++ b/tests/pol_3a.out.y @@ -0,0 +1,5183 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:16 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false 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IND DIPOLES NORM: 0.000002 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 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100644 index 00000000..9055a9b0 --- /dev/null +++ b/tests/pol_3b.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.0066096 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 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+A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026556469 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0066087975 + + + REFERENCE ENERGY -0.0066095992 + COMPUTED ENERGY -0.0066087975 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 +N F0001 -1.45575123E-03 -2.46501210E-03 -7.42025708E-04 MATCH +A D0001 -3.61280285E-04 -5.74018595E-03 -2.41314432E-03 +N D0001 -3.61081984E-04 -5.74020792E-03 -2.41318129E-03 MATCH +A F0002 -2.47985110E-03 -2.76625217E-04 2.93434578E-03 +N F0002 -2.47985333E-03 -2.76624869E-04 2.93434637E-03 MATCH +A D0002 -4.64422722E-03 -5.75875738E-03 4.73237250E-03 +N D0002 -4.64345054E-03 -5.75846929E-03 4.73166713E-03 MATCH +A F0003 2.13414327E-03 2.37006923E-03 1.56559307E-03 +N F0003 2.13414403E-03 2.37006950E-03 1.56559232E-03 MATCH +A D0003 -1.63881939E-03 2.50869784E-04 1.57673288E-03 +N D0003 -1.63885146E-03 2.50760096E-04 1.57654097E-03 MATCH +A F0004 -2.00178014E-03 4.53942894E-03 1.14007646E-04 +N F0004 -2.00177878E-03 4.53943082E-03 1.14006527E-04 MATCH +A D0004 -3.55565903E-03 1.61970415E-03 -1.88170819E-03 +N D0004 -3.55563184E-03 1.61933381E-03 -1.88137834E-03 MATCH +A F0005 -4.99704727E-04 3.74167743E-03 -1.72265797E-03 +N F0005 -4.99702538E-04 3.74167764E-03 -1.72265695E-03 MATCH +A D0005 -3.19263028E-03 1.21581088E-02 -2.10570809E-03 +N D0005 -3.19206710E-03 1.21571550E-02 -2.10504913E-03 MATCH +A F0006 -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 +N F0006 -4.16116183E-04 -4.68911268E-03 -1.70980316E-03 MATCH +A D0006 1.05675359E-02 -3.32990520E-03 8.33260044E-03 +N D0006 1.05669925E-02 -3.32953831E-03 8.33214195E-03 MATCH +A F0007 7.82896414E-04 1.74412250E-04 -6.86114695E-04 +N F0007 7.82896583E-04 1.74412124E-04 -6.86114062E-04 MATCH +A D0007 -1.14716081E-03 -4.72869795E-04 -3.02866517E-03 +N D0007 -1.14705431E-03 -4.72843351E-04 -3.02850328E-03 MATCH +A F0008 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 +N F0008 3.88306465E-03 -3.98837285E-03 -1.19423803E-04 MATCH +A D0008 -5.02333301E-04 -2.51024130E-03 -1.44911464E-03 +N D0008 -5.01419376E-04 -2.51008196E-03 -1.44901462E-03 MATCH +A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 +N F0009 5.30968288E-05 5.93532402E-04 3.66078721E-04 MATCH +A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 +N D0009 2.68396967E-03 -3.11718173E-04 5.17288639E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pol_3b.out.y b/tests/pol_3b.out.y new file mode 100644 index 00000000..9ebce8d9 --- /dev/null +++ b/tests/pol_3b.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol +special_terms elec pol +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 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-0.0039531505 + POLARIZATION ENERGY -0.0026556469 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0066087975 + + + REFERENCE ENERGY -0.0066095992 + COMPUTED ENERGY -0.0066087975 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 +N F0001 -1.45575123E-03 -2.46501210E-03 -7.42025708E-04 MATCH +A D0001 -3.61280285E-04 -5.74018595E-03 -2.41314432E-03 +N D0001 -3.61081984E-04 -5.74020792E-03 -2.41318129E-03 MATCH +A F0002 -2.47985110E-03 -2.76625217E-04 2.93434578E-03 +N F0002 -2.47985333E-03 -2.76624869E-04 2.93434637E-03 MATCH +A D0002 -4.64422722E-03 -5.75875738E-03 4.73237250E-03 +N D0002 -4.64345054E-03 -5.75846929E-03 4.73166713E-03 MATCH +A F0003 2.13414327E-03 2.37006923E-03 1.56559307E-03 +N F0003 2.13414403E-03 2.37006950E-03 1.56559232E-03 MATCH +A D0003 -1.63881939E-03 2.50869784E-04 1.57673288E-03 +N D0003 -1.63885146E-03 2.50760096E-04 1.57654097E-03 MATCH +A F0004 -2.00178014E-03 4.53942894E-03 1.14007646E-04 +N F0004 -2.00177878E-03 4.53943082E-03 1.14006527E-04 MATCH +A D0004 -3.55565903E-03 1.61970415E-03 -1.88170819E-03 +N D0004 -3.55563184E-03 1.61933381E-03 -1.88137834E-03 MATCH +A F0005 -4.99704727E-04 3.74167743E-03 -1.72265797E-03 +N F0005 -4.99702538E-04 3.74167764E-03 -1.72265695E-03 MATCH +A D0005 -3.19263028E-03 1.21581088E-02 -2.10570809E-03 +N D0005 -3.19206710E-03 1.21571550E-02 -2.10504913E-03 MATCH +A F0006 -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 +N F0006 -4.16116183E-04 -4.68911268E-03 -1.70980316E-03 MATCH +A D0006 1.05675359E-02 -3.32990520E-03 8.33260044E-03 +N D0006 1.05669925E-02 -3.32953831E-03 8.33214195E-03 MATCH +A F0007 7.82896414E-04 1.74412250E-04 -6.86114695E-04 +N F0007 7.82896583E-04 1.74412124E-04 -6.86114062E-04 MATCH +A D0007 -1.14716081E-03 -4.72869795E-04 -3.02866517E-03 +N D0007 -1.14705431E-03 -4.72843351E-04 -3.02850328E-03 MATCH +A F0008 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 +N F0008 3.88306465E-03 -3.98837285E-03 -1.19423803E-04 MATCH +A D0008 -5.02333301E-04 -2.51024130E-03 -1.44911464E-03 +N D0008 -5.01419376E-04 -2.51008196E-03 -1.44901462E-03 MATCH +A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 +N F0009 5.30968288E-05 5.93532402E-04 3.66078721E-04 MATCH +A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 +N D0009 2.68396967E-03 -3.11718173E-04 5.17288639E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_0.out.x b/tests/polab_0.out.x new file mode 100644 index 00000000..c47e0597 --- /dev/null +++ b/tests/polab_0.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00593399 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 3.055087 0.016296 0.026291 +A02H2 3.128382 -0.867017 -0.434733 +A03H3 2.768465 0.694848 -0.648669 +A04H4 2.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0009024700 + POLARIZATION ENERGY -0.0002808743 + DISPERSION ENERGY -0.0023579391 + EXCHANGE REPULSION ENERGY 0.0076703346 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0059339912 + + + REFERENCE ENERGY 0.0059339912 + COMPUTED ENERGY 0.0059339912 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.06342971E-02 -1.71174583E-03 6.73742220E-04 +N F0001 1.06306364E-02 -1.71165192E-03 6.73316054E-04 MATCH +A D0001 -5.58848241E-03 3.38516730E-03 2.05887595E-03 +N D0001 -5.58811879E-03 3.38533407E-03 2.05818121E-03 MATCH +A F0002 -1.06342971E-02 1.71174583E-03 -6.73742220E-04 +N F0002 -1.06306364E-02 1.71165192E-03 -6.73316054E-04 MATCH +A D0002 -4.11571005E-03 6.09738354E-03 4.85310291E-03 +N D0002 -4.11141156E-03 6.09604055E-03 4.85079026E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_0.out.y b/tests/polab_0.out.y new file mode 100644 index 00000000..b3eda770 --- /dev/null +++ b/tests/polab_0.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00593399 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 3.055087 0.016296 0.026291 +A02H2 3.128382 -0.867017 -0.434733 +A03H3 2.768465 0.694848 -0.648669 +A04H4 2.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0009024700 + POLARIZATION ENERGY -0.0002808743 + DISPERSION ENERGY -0.0023579391 + EXCHANGE REPULSION ENERGY 0.0076703346 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0059339912 + + + REFERENCE ENERGY 0.0059339912 + COMPUTED ENERGY 0.0059339912 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.06342971E-02 -1.71174583E-03 6.73742220E-04 +N F0001 1.06306364E-02 -1.71165192E-03 6.73316054E-04 MATCH +A D0001 -5.58848241E-03 3.38516730E-03 2.05887595E-03 +N D0001 -5.58811879E-03 3.38533407E-03 2.05818121E-03 MATCH +A F0002 -1.06342971E-02 1.71174583E-03 -6.73742220E-04 +N F0002 -1.06306364E-02 1.71165192E-03 -6.73316054E-04 MATCH +A D0002 -4.11571005E-03 6.09738354E-03 4.85310291E-03 +N D0002 -4.11141156E-03 6.09604055E-03 4.85079026E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_1.out.x b/tests/polab_1.out.x new file mode 100644 index 00000000..8b3eb4dd --- /dev/null +++ b/tests/polab_1.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00600162 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 3.055087 0.016296 0.026291 +A02H2 3.128382 -0.867017 -0.434733 +A03H3 2.768465 0.694848 -0.648669 +A04H4 2.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0009024700 + POLARIZATION ENERGY -0.0002132441 + DISPERSION ENERGY -0.0023579391 + EXCHANGE REPULSION ENERGY 0.0076703346 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0060016214 + + + REFERENCE ENERGY 0.0060016214 + COMPUTED ENERGY 0.0060016214 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.07820493E-02 -1.78230798E-03 6.75845679E-04 +N F0001 1.07783889E-02 -1.78221403E-03 6.75419505E-04 MATCH +A D0001 -5.89889277E-03 3.56174217E-03 2.17505045E-03 +N D0001 -5.89856987E-03 3.56190100E-03 2.17433074E-03 MATCH +A F0002 -1.07820493E-02 1.78230798E-03 -6.75845679E-04 +N F0002 -1.07783889E-02 1.78221403E-03 -6.75419505E-04 MATCH +A D0002 -4.20532911E-03 6.23505695E-03 5.00648639E-03 +N D0002 -4.20101644E-03 6.23369983E-03 5.00415887E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_1.out.y b/tests/polab_1.out.y new file mode 100644 index 00000000..49cf7b58 --- /dev/null +++ b/tests/polab_1.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00600162 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 3.055087 0.016296 0.026291 +A02H2 3.128382 -0.867017 -0.434733 +A03H3 2.768465 0.694848 -0.648669 +A04H4 2.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0009024700 + POLARIZATION ENERGY -0.0002132441 + DISPERSION ENERGY -0.0023579391 + EXCHANGE REPULSION ENERGY 0.0076703346 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0060016214 + + + REFERENCE ENERGY 0.0060016214 + COMPUTED ENERGY 0.0060016214 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.07820493E-02 -1.78230798E-03 6.75845679E-04 +N F0001 1.07783889E-02 -1.78221403E-03 6.75419505E-04 MATCH +A D0001 -5.89889277E-03 3.56174217E-03 2.17505045E-03 +N D0001 -5.89856987E-03 3.56190100E-03 2.17433074E-03 MATCH +A F0002 -1.07820493E-02 1.78230798E-03 -6.75845679E-04 +N F0002 -1.07783889E-02 1.78221403E-03 -6.75419505E-04 MATCH +A D0002 -4.20532911E-03 6.23505695E-03 5.00648639E-03 +N D0002 -4.20101644E-03 6.23369983E-03 5.00415887E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/print.out.x b/tests/print.out.x new file mode 100644 index 00000000..2597c6b3 --- /dev/null +++ b/tests/print.out.x @@ -0,0 +1,918 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00019229 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 2 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.002794 + IND DIPOLES NORM: 0.000032 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 +TORQUE 5.39535334E-05 5.73560918E-04 -2.25934855E-04 + + GRADIENT ON FRAGMENT 2 (NH3_L) + +FORCE -7.18764173E-05 3.68300400E-05 4.84355165E-05 +TORQUE -5.39535334E-05 -1.15911614E-04 -1.22058589E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001922903 + + + REFERENCE ENERGY 0.0001922903 + COMPUTED ENERGY 0.0001922903 MATCH + + + COMPUTING NUMERICAL GRADIENT + + GEOMETRY (ANGSTROMS) + +A01O1 -0.027657 0.006545 -0.056739 +A02H2 0.575926 0.598938 0.353668 +A03H3 -0.154867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000204 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000002 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.025657 0.006545 -0.056739 +A02H2 0.577926 0.598938 0.353668 +A03H3 -0.152867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000014 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000003 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.005545 -0.056739 +A02H2 0.576926 0.597938 0.353668 +A03H3 -0.153867 -0.703819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.007545 -0.056739 +A02H2 0.576926 0.599938 0.353668 +A03H3 -0.153867 -0.701819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.057739 +A02H2 0.576926 0.598938 0.352668 +A03H3 -0.153867 -0.702819 0.545829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000002 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.055739 +A02H2 0.576926 0.598938 0.354668 +A03H3 -0.153867 -0.702819 0.547829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000002 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026590 0.006812 -0.056739 +A02H2 0.582886 0.593139 0.353668 +A03H3 -0.160887 -0.701245 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000292 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000014 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000207 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000023 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026721 0.006279 -0.056739 +A02H2 0.570908 0.604677 0.353668 +A03H3 -0.146831 -0.704322 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000288 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000202 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000045 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026178 0.006238 -0.056996 +A02H2 0.573943 0.600853 0.355269 +A03H3 -0.158479 -0.699858 0.549304 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000285 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000199 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000022 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.027133 0.006851 -0.056477 +A02H2 0.579895 0.597031 0.352032 +A03H3 -0.149276 -0.705767 0.544299 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000295 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000014 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000210 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000066 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026961 0.006000 -0.056656 +A02H2 0.576142 0.604015 0.346233 +A03H3 -0.148248 -0.699240 0.552935 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-0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000289 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000203 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000044 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 +A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 +N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH +A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 +N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.054087 0.016296 0.026291 +A02H2 5.127382 -0.867017 -0.434733 +A03H3 4.767465 0.694848 -0.648669 +A04H4 4.336749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000014 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000022 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.056087 0.016296 0.026291 +A02H2 5.129382 -0.867017 -0.434733 +A03H3 4.769465 0.694848 -0.648669 +A04H4 4.338749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000204 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000003 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.015296 0.026291 +A02H2 5.128382 -0.868017 -0.434733 +A03H3 4.768465 0.693848 -0.648669 +A04H4 4.337749 -0.055247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC 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-0.648885 +A04H4 4.330894 -0.056275 0.711564 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000291 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000206 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000036 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.130849 -0.862652 -0.442609 +A03H3 4.763899 0.699502 -0.641987 +A04H4 4.339847 -0.063266 0.719298 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000289 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000203 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000029 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.125876 -0.871302 -0.426827 +A03H3 4.773029 0.690117 -0.655298 +A04H4 4.335692 -0.045231 0.716827 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000291 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000206 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.000035 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 +A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 +N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH +A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/print.out.y b/tests/print.out.y new file mode 100644 index 00000000..742969a5 --- /dev/null +++ b/tests/print.out.y @@ -0,0 +1,918 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00019229 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 2 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + POLARIZATION ENERGY 0.000000 + EXC STATE POLARIZATION ENERGY 0.000000 + AI POLARIZATION ENERGY 0.000000 + DISPERSION ENERGY -0.000099 + AI DISPERSION ENERGY 0.000000 + EXCHANGE-REPULSION ENERGY 0.000013 + COULOMB MM ENERGY 0.000000 + LENNARD-JONES MM ENERGY 0.000000 + SUM ENERGY 0.000205 + TOTAL ENERGY 0.000000 + + IND DIPOLES NORM: 0.002792 + IND DIPOLES NORM: 0.000030 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + GRADIENT ON FRAGMENT 1 (H2O_L) + +FORCE 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 +TORQUE 5.39535334E-05 5.73560918E-04 -2.25934855E-04 + + GRADIENT ON FRAGMENT 2 (NH3_L) + +FORCE -7.18764173E-05 3.68300400E-05 4.84355165E-05 +TORQUE -5.39535334E-05 -1.15911614E-04 -1.22058589E-04 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001922903 + + + REFERENCE ENERGY 0.0001922903 + COMPUTED ENERGY 0.0001922903 MATCH + + + COMPUTING NUMERICAL GRADIENT + + GEOMETRY (ANGSTROMS) + +A01O1 -0.027657 0.006545 -0.056739 +A02H2 0.575926 0.598938 0.353668 +A03H3 -0.154867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + In compute_two_body_range() + EFP ENERGY COMPONENTS + ELECTROSTATIC ENERGY 0.000290 + AI ELECTROSTATIC ENERGY 0.000000 + CHARGE PENETRATION ENERGY 0.000000 + POINT CHARGES ENERGY 0.000000 + 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D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:17 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1a.out.x b/tests/qm_1a.out.x new file mode 100644 index 00000000..7f951c3b --- /dev/null +++ b/tests/qm_1a.out.x @@ -0,0 +1,153 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.0787829 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -1.565519 4.752548 1.404744 +A02H2 -2.499487 4.698144 1.312989 +A03H3 -1.247751 3.867874 1.411721 +A01C -0.475118 0.061730 -1.170498 +A02C 0.205348 -0.748720 -2.060650 +A03C 1.087318 -1.704362 -1.590451 +A04C -0.283209 -0.091973 0.190301 +A05C 0.587641 -1.057555 0.660905 +A06C 1.278165 -1.858962 -0.229627 +A07H -1.152865 0.809827 -1.535995 +A08H 0.048541 -0.636275 -3.116752 +A09H 1.623586 -2.326516 -2.281776 +A10H -0.810112 0.538384 0.881403 +A11H 0.726537 -1.186277 1.717651 +A12H 1.962576 -2.601019 0.135714 +A01N1 -3.500000 -1.948921 -0.662820 +A02H2 -2.732448 -2.549328 -0.442521 +A03H3 -3.423526 -1.689001 -1.624459 +A04H4 -4.344026 -2.471377 -0.549612 +Q0001 3.200000 1.800000 -2.300000 +Q0002 -2.900000 -6.200000 -2.500000 +Q0003 5.000000 4.300000 0.200000 +Q0004 4.900000 0.000000 4.700000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0003915990 + POLARIZATION ENERGY -0.0877125739 + DISPERSION ENERGY -0.0027158425 + EXCHANGE REPULSION ENERGY 0.0012788542 + POINT CHARGES ENERGY 0.0108908032 + CHARGE PENETRATION ENERGY -0.0001318970 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0787822550 + + + REFERENCE ENERGY -0.0787829370 + COMPUTED ENERGY -0.0787822550 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 +N Q0001 7.52090756E-04 2.17658321E-03 -4.26362499E-04 MATCH +A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 +N Q0002 -9.12625459E-03 -3.06257708E-02 -1.13167729E-02 MATCH +A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 +N Q0003 1.32839927E-04 -2.88458737E-04 5.74449121E-04 MATCH +A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 +N Q0004 -9.69155465E-04 -1.42554768E-04 -2.19912118E-04 MATCH +A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 +N F0001 -2.65157717E-04 2.74078020E-04 -3.94292738E-04 MATCH +A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 +N D0001 2.33040691E-02 5.61404970E-03 2.25433381E-02 MATCH +A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 +N F0002 1.02500734E-02 1.08074728E-02 3.97578239E-03 MATCH +A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 +N D0002 -1.38774301E-03 7.01512363E-03 3.65489438E-04 MATCH +A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 +N F0003 -7.74436876E-04 1.77986513E-02 7.80710887E-03 MATCH +A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 +N D0003 5.21460217E-03 -2.58966223E-03 5.09845642E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1a.out.y b/tests/qm_1a.out.y new file mode 100644 index 00000000..86fb102e --- /dev/null +++ b/tests/qm_1a.out.y @@ -0,0 +1,153 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.0787829 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -1.565519 4.752548 1.404744 +A02H2 -2.499487 4.698144 1.312989 +A03H3 -1.247751 3.867874 1.411721 +A01C -0.475118 0.061730 -1.170498 +A02C 0.205348 -0.748720 -2.060650 +A03C 1.087318 -1.704362 -1.590451 +A04C -0.283209 -0.091973 0.190301 +A05C 0.587641 -1.057555 0.660905 +A06C 1.278165 -1.858962 -0.229627 +A07H -1.152865 0.809827 -1.535995 +A08H 0.048541 -0.636275 -3.116752 +A09H 1.623586 -2.326516 -2.281776 +A10H -0.810112 0.538384 0.881403 +A11H 0.726537 -1.186277 1.717651 +A12H 1.962576 -2.601019 0.135714 +A01N1 -3.500000 -1.948921 -0.662820 +A02H2 -2.732448 -2.549328 -0.442521 +A03H3 -3.423526 -1.689001 -1.624459 +A04H4 -4.344026 -2.471377 -0.549612 +Q0001 3.200000 1.800000 -2.300000 +Q0002 -2.900000 -6.200000 -2.500000 +Q0003 5.000000 4.300000 0.200000 +Q0004 4.900000 0.000000 4.700000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0003915990 + POLARIZATION ENERGY -0.0877125739 + DISPERSION ENERGY -0.0027158425 + EXCHANGE REPULSION ENERGY 0.0012788542 + POINT CHARGES ENERGY 0.0108908032 + CHARGE PENETRATION ENERGY -0.0001318970 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0787822550 + + + REFERENCE ENERGY -0.0787829370 + COMPUTED ENERGY -0.0787822550 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 +N Q0001 7.52090795E-04 2.17658308E-03 -4.26362417E-04 MATCH +A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 +N Q0002 -9.12625458E-03 -3.06257715E-02 -1.13167729E-02 MATCH +A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 +N Q0003 1.32839893E-04 -2.88458830E-04 5.74449106E-04 MATCH +A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 +N Q0004 -9.69155631E-04 -1.42554782E-04 -2.19912108E-04 MATCH +A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 +N F0001 -2.65157756E-04 2.74078025E-04 -3.94292704E-04 MATCH +A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 +N D0001 2.33040691E-02 5.61404970E-03 2.25433381E-02 MATCH +A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 +N F0002 1.02500735E-02 1.08074730E-02 3.97578249E-03 MATCH +A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 +N D0002 -1.38774302E-03 7.01512362E-03 3.65489428E-04 MATCH +A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 +N F0003 -7.74436967E-04 1.77986512E-02 7.80710877E-03 MATCH +A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 +N D0003 5.21460217E-03 -2.58966221E-03 5.09845733E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:18 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1b.out.x b/tests/qm_1b.out.x new file mode 100644 index 00000000..eee40294 --- /dev/null +++ b/tests/qm_1b.out.x @@ -0,0 +1,153 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.0787829 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -1.565519 4.752548 1.404744 +A02H2 -2.499487 4.698144 1.312989 +A03H3 -1.247751 3.867874 1.411721 +A01C -0.475118 0.061730 -1.170498 +A02C 0.205348 -0.748720 -2.060650 +A03C 1.087318 -1.704362 -1.590451 +A04C -0.283209 -0.091973 0.190301 +A05C 0.587641 -1.057555 0.660905 +A06C 1.278165 -1.858962 -0.229627 +A07H -1.152865 0.809827 -1.535995 +A08H 0.048541 -0.636275 -3.116752 +A09H 1.623586 -2.326516 -2.281776 +A10H -0.810112 0.538384 0.881403 +A11H 0.726537 -1.186277 1.717651 +A12H 1.962576 -2.601019 0.135714 +A01N1 -3.500000 -1.948921 -0.662820 +A02H2 -2.732448 -2.549328 -0.442521 +A03H3 -3.423526 -1.689001 -1.624459 +A04H4 -4.344026 -2.471377 -0.549612 +Q0001 3.200000 1.800000 -2.300000 +Q0002 -2.900000 -6.200000 -2.500000 +Q0003 5.000000 4.300000 0.200000 +Q0004 4.900000 0.000000 4.700000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0003915990 + POLARIZATION ENERGY -0.0877125739 + DISPERSION ENERGY -0.0027158425 + EXCHANGE REPULSION ENERGY 0.0012788542 + POINT CHARGES ENERGY 0.0108908032 + CHARGE PENETRATION ENERGY -0.0001318970 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0787822550 + + + REFERENCE ENERGY -0.0787829370 + COMPUTED ENERGY -0.0787822550 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 +N Q0001 7.52090779E-04 2.17658306E-03 -4.26362415E-04 MATCH +A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 +N Q0002 -9.12625457E-03 -3.06257715E-02 -1.13167729E-02 MATCH +A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 +N Q0003 1.32839887E-04 -2.88458851E-04 5.74449097E-04 MATCH +A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 +N Q0004 -9.69155637E-04 -1.42554787E-04 -2.19912119E-04 MATCH +A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 +N F0001 -2.65157757E-04 2.74078027E-04 -3.94292704E-04 MATCH +A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 +N D0001 2.33040691E-02 5.61404971E-03 2.25433381E-02 MATCH +A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 +N F0002 1.02500735E-02 1.08074730E-02 3.97578253E-03 MATCH +A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 +N D0002 -1.38774302E-03 7.01512362E-03 3.65489422E-04 MATCH +A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 +N F0003 -7.74436972E-04 1.77986512E-02 7.80710876E-03 MATCH +A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 +N D0003 5.21460217E-03 -2.58966221E-03 5.09845732E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1b.out.y b/tests/qm_1b.out.y new file mode 100644 index 00000000..fb427ab2 --- /dev/null +++ b/tests/qm_1b.out.y @@ -0,0 +1,153 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.0787829 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -1.565519 4.752548 1.404744 +A02H2 -2.499487 4.698144 1.312989 +A03H3 -1.247751 3.867874 1.411721 +A01C -0.475118 0.061730 -1.170498 +A02C 0.205348 -0.748720 -2.060650 +A03C 1.087318 -1.704362 -1.590451 +A04C -0.283209 -0.091973 0.190301 +A05C 0.587641 -1.057555 0.660905 +A06C 1.278165 -1.858962 -0.229627 +A07H -1.152865 0.809827 -1.535995 +A08H 0.048541 -0.636275 -3.116752 +A09H 1.623586 -2.326516 -2.281776 +A10H -0.810112 0.538384 0.881403 +A11H 0.726537 -1.186277 1.717651 +A12H 1.962576 -2.601019 0.135714 +A01N1 -3.500000 -1.948921 -0.662820 +A02H2 -2.732448 -2.549328 -0.442521 +A03H3 -3.423526 -1.689001 -1.624459 +A04H4 -4.344026 -2.471377 -0.549612 +Q0001 3.200000 1.800000 -2.300000 +Q0002 -2.900000 -6.200000 -2.500000 +Q0003 5.000000 4.300000 0.200000 +Q0004 4.900000 0.000000 4.700000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0003915990 + POLARIZATION ENERGY -0.0877125739 + DISPERSION ENERGY -0.0027158425 + EXCHANGE REPULSION ENERGY 0.0012788542 + POINT CHARGES ENERGY 0.0108908032 + CHARGE PENETRATION ENERGY -0.0001318970 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0787822550 + + + REFERENCE ENERGY -0.0787829370 + COMPUTED ENERGY -0.0787822550 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 +N Q0001 7.52090779E-04 2.17658306E-03 -4.26362415E-04 MATCH +A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 +N Q0002 -9.12625457E-03 -3.06257715E-02 -1.13167729E-02 MATCH +A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 +N Q0003 1.32839887E-04 -2.88458851E-04 5.74449097E-04 MATCH +A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 +N Q0004 -9.69155637E-04 -1.42554787E-04 -2.19912119E-04 MATCH +A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 +N F0001 -2.65157757E-04 2.74078027E-04 -3.94292704E-04 MATCH +A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 +N D0001 2.33040691E-02 5.61404971E-03 2.25433381E-02 MATCH +A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 +N F0002 1.02500735E-02 1.08074730E-02 3.97578253E-03 MATCH +A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 +N D0002 -1.38774302E-03 7.01512362E-03 3.65489422E-04 MATCH +A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 +N F0003 -7.74436972E-04 1.77986512E-02 7.80710876E-03 MATCH +A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 +N D0003 5.21460217E-03 -2.58966221E-03 5.09845732E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:18 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_2a.out.x b/tests/qm_2a.out.x new file mode 100644 index 00000000..289b3dca --- /dev/null +++ b/tests/qm_2a.out.x @@ -0,0 +1,214 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:47 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 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8.000000 5.000000 6.000000 +Q0003 5.000000 8.000000 5.000000 +Q0004 8.000000 9.000000 8.000000 +Q0005 5.000000 8.000000 8.000000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0014297643 + POLARIZATION ENERGY -0.2099351700 + DISPERSION ENERGY -0.0017442579 + EXCHANGE REPULSION ENERGY 0.0002267699 + POINT CHARGES ENERGY -0.0185437591 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2314261814 + + + REFERENCE ENERGY -0.2314262632 + COMPUTED ENERGY -0.2314261814 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 +N Q0001 4.41384484E-03 1.18628593E-02 -1.85386303E-03 MATCH +A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 +N Q0002 8.87721892E-03 1.14474482E-02 -8.04744167E-03 MATCH +A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 +N Q0003 3.42872838E-04 1.04821686E-03 -2.34444348E-04 MATCH +A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 +N Q0004 6.87598453E-04 1.75483527E-03 -1.47885937E-04 MATCH +A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 +N Q0005 2.35221447E-04 2.33920154E-03 6.33730724E-05 MATCH +A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 +N F0001 -5.14891022E-03 -5.55393058E-03 -3.95228049E-03 MATCH +A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 +N D0001 1.03133234E-03 1.16142474E-02 1.29837198E-02 MATCH +A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 +N F0002 -1.79148538E-03 -1.19432240E-04 5.69625108E-05 MATCH +A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 +N D0002 -2.44552751E-02 -4.11844472E-03 -2.80813684E-02 MATCH +A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 +N F0003 -7.67172494E-03 -7.26785593E-03 -7.90336162E-04 MATCH +A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 +N D0003 6.09303067E-02 -1.28650615E-02 -3.93125512E-02 MATCH +A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 +N F0004 -2.55510238E-04 -3.35163576E-04 -2.74978171E-04 MATCH +A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 +N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH +A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 +N F0005 -5.26119428E-04 -7.74715577E-05 -1.55665833E-04 MATCH +A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 +N D0005 9.60795509E-03 6.01900675E-03 -3.00535944E-03 MATCH +A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 +N F0006 1.04910670E-03 -1.39946110E-02 1.61488529E-02 MATCH +A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 +N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH +A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 +N F0007 -2.12113394E-04 -1.10409685E-03 -8.12292452E-04 MATCH +A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 +N D0007 -8.15389143E-03 5.39674620E-03 8.92786321E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:49 2025 +TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/qm_2a.out.y b/tests/qm_2a.out.y new file mode 100644 index 00000000..7e5e3b6a --- /dev/null +++ b/tests/qm_2a.out.y @@ -0,0 +1,214 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:18 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 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-1.47885944E-04 +N Q0004 6.87598492E-04 1.75483529E-03 -1.47886064E-04 MATCH +A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 +N Q0005 2.35221439E-04 2.33920156E-03 6.33730681E-05 MATCH +A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 +N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228061E-03 MATCH +A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 +N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH +A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 +N F0002 -1.79148542E-03 -1.19432267E-04 5.69625295E-05 MATCH +A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 +N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH +A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 +N F0003 -7.67172487E-03 -7.26785573E-03 -7.90335958E-04 MATCH +A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 +N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH +A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 +N F0004 -2.55510179E-04 -3.35163589E-04 -2.74978169E-04 MATCH +A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 +N D0004 -2.14970313E-02 -1.04609399E-02 -1.47442782E-02 MATCH +A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 +N F0005 -5.26119440E-04 -7.74715396E-05 -1.55665829E-04 MATCH +A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 +N D0005 9.60795511E-03 6.01900673E-03 -3.00535945E-03 MATCH +A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 +N F0006 1.04910719E-03 -1.39946111E-02 1.61488530E-02 MATCH +A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 +N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH +A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 +N F0007 -2.12113416E-04 -1.10409692E-03 -8.12292585E-04 MATCH +A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 +N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:24 2025 +TOTAL RUN TIME IS 6 SECONDS diff --git a/tests/qm_2b.out.x b/tests/qm_2b.out.x new file mode 100644 index 00000000..30627a1d --- /dev/null +++ b/tests/qm_2b.out.x @@ -0,0 +1,214 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:49 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.231426 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.286201 -1.298316 -0.586121 +A02O2 -0.225087 -0.708194 0.573327 +A03H3 -0.017874 -2.336650 -0.679029 +A04H4 1.363696 -1.263095 -0.517023 +A05H5 -0.017951 -0.762456 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4.000000 5.000000 5.000000 +Q0002 8.000000 5.000000 6.000000 +Q0003 5.000000 8.000000 5.000000 +Q0004 8.000000 9.000000 8.000000 +Q0005 5.000000 8.000000 8.000000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0014297643 + POLARIZATION ENERGY -0.2099351700 + DISPERSION ENERGY -0.0017442579 + EXCHANGE REPULSION ENERGY 0.0002267699 + POINT CHARGES ENERGY -0.0185437591 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2314261814 + + + REFERENCE ENERGY -0.2314262632 + COMPUTED ENERGY -0.2314261814 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 +N Q0001 4.41384470E-03 1.18628593E-02 -1.85386304E-03 MATCH +A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 +N Q0002 8.87721889E-03 1.14474484E-02 -8.04744190E-03 MATCH +A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 +N Q0003 3.42872778E-04 1.04821685E-03 -2.34444529E-04 MATCH +A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 +N Q0004 6.87598450E-04 1.75483529E-03 -1.47885939E-04 MATCH +A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 +N Q0005 2.35221435E-04 2.33920156E-03 6.33730657E-05 MATCH +A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 +N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228056E-03 MATCH +A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 +N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH +A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 +N F0002 -1.79148539E-03 -1.19432269E-04 5.69625002E-05 MATCH +A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 +N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH +A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 +N F0003 -7.67172485E-03 -7.26785572E-03 -7.90335920E-04 MATCH +A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 +N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH +A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 +N F0004 -2.55510087E-04 -3.35163596E-04 -2.74978180E-04 MATCH +A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 +N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH +A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 +N F0005 -5.26119423E-04 -7.74715296E-05 -1.55665838E-04 MATCH +A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 +N D0005 9.60795511E-03 6.01900676E-03 -3.00535944E-03 MATCH +A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 +N F0006 1.04910722E-03 -1.39946111E-02 1.61488530E-02 MATCH +A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 +N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH +A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 +N F0007 -2.12113423E-04 -1.10409691E-03 -8.12292586E-04 MATCH +A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 +N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/qm_2b.out.y b/tests/qm_2b.out.y new file mode 100644 index 00000000..13b86653 --- /dev/null +++ b/tests/qm_2b.out.y @@ -0,0 +1,214 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:24 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.231426 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.286201 -1.298316 -0.586121 +A02O2 -0.225087 -0.708194 0.573327 +A03H3 -0.017874 -2.336650 -0.679029 +A04H4 1.363696 -1.263095 -0.517023 +A05H5 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-2.603756 -6.518486 +A08H -6.743580 -5.014880 -4.305733 +A09H -6.963400 -3.885113 -5.649987 +A10H -6.683066 -3.266323 -4.040926 +A01C -8.781276 -5.566998 1.522593 +A02H -7.812187 -5.625632 1.978703 +A03H -9.420778 -6.362040 1.853424 +A04CL -8.577883 -5.713750 -0.224098 +A05CL -9.519281 -4.034391 1.991961 +A01C 5.774036 -1.823759 10.229939 +A02C 7.043582 -1.914332 11.045219 +A03C 7.660843 -3.287079 11.183742 +A04O 7.529997 -0.958207 11.549872 +A05H 5.426108 -0.802665 10.199176 +A06H 5.008320 -2.458607 10.662776 +A07H 5.954060 -2.179635 9.221140 +A08H 8.557188 -3.231061 11.782122 +A09H 7.898856 -3.688068 10.204320 +A10H 6.953897 -3.967453 11.646390 +A01C -9.428931 -8.362507 -9.294338 +A02C -8.904989 -6.986027 -8.954605 +A03C -9.803043 -5.818666 -9.294309 +A04O -7.844602 -6.830088 -8.447937 +A05H -8.708610 -9.113548 -9.008494 +A06H -9.627933 -8.432224 -10.358405 +A07H -10.367093 -8.540488 -8.779645 +A08H -9.329388 -4.892041 -9.008568 +A09H -10.752762 -5.918370 -8.779718 +A10H -10.013589 -5.809124 -10.358407 +Q0001 4.000000 5.000000 5.000000 +Q0002 8.000000 5.000000 6.000000 +Q0003 5.000000 8.000000 5.000000 +Q0004 8.000000 9.000000 8.000000 +Q0005 5.000000 8.000000 8.000000 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0014297643 + POLARIZATION ENERGY -0.2099351700 + DISPERSION ENERGY -0.0017442579 + EXCHANGE REPULSION ENERGY 0.0002267699 + POINT CHARGES ENERGY -0.0185437591 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2314261814 + + + REFERENCE ENERGY -0.2314262632 + COMPUTED ENERGY -0.2314261814 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 +N Q0001 4.41384470E-03 1.18628593E-02 -1.85386304E-03 MATCH +A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 +N Q0002 8.87721889E-03 1.14474484E-02 -8.04744190E-03 MATCH +A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 +N Q0003 3.42872778E-04 1.04821685E-03 -2.34444529E-04 MATCH +A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 +N Q0004 6.87598450E-04 1.75483529E-03 -1.47885939E-04 MATCH +A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 +N Q0005 2.35221435E-04 2.33920156E-03 6.33730657E-05 MATCH +A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 +N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228056E-03 MATCH +A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 +N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH +A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 +N F0002 -1.79148539E-03 -1.19432269E-04 5.69625002E-05 MATCH +A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 +N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH +A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 +N F0003 -7.67172485E-03 -7.26785572E-03 -7.90335920E-04 MATCH +A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 +N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH +A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 +N F0004 -2.55510087E-04 -3.35163596E-04 -2.74978180E-04 MATCH +A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 +N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH +A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 +N F0005 -5.26119423E-04 -7.74715295E-05 -1.55665838E-04 MATCH +A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 +N D0005 9.60795511E-03 6.01900676E-03 -3.00535944E-03 MATCH +A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 +N F0006 1.04910722E-03 -1.39946111E-02 1.61488530E-02 MATCH +A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 +N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH +A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 +N F0007 -2.12113423E-04 -1.10409691E-03 -8.12292586E-04 MATCH +A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 +N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:29 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/reduced.out.x b/tests/reduced.out.x new file mode 100644 index 00000000..cd661082 --- /dev/null +++ b/tests/reduced.out.x @@ -0,0 +1,142 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00135087 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + +WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L +WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L +WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L +WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0010079233 + POLARIZATION ENERGY -0.0002073312 + DISPERSION ENERGY -0.0001653260 + EXCHANGE REPULSION ENERGY 0.0000320094 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000022977 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0013508688 + + + REFERENCE ENERGY -0.0013508688 + COMPUTED ENERGY -0.0013508688 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.65350370E-04 -5.83731712E-04 -1.32920944E-03 +N F0001 -6.65350798E-04 -5.83731198E-04 -1.32921113E-03 MATCH +A D0001 1.79479859E-03 -3.72186702E-03 3.35385429E-05 +N D0001 1.79484012E-03 -3.72183418E-03 3.33624157E-05 MATCH +A F0002 4.89667909E-04 -4.62116801E-04 6.08901924E-04 +N F0002 4.89668303E-04 -4.62116986E-04 6.08903117E-04 MATCH +A D0002 2.98979600E-03 5.16046069E-04 2.59009849E-03 +N D0002 2.98975184E-03 5.16076989E-04 2.59007565E-03 MATCH +A F0003 9.50364290E-05 -1.87682591E-04 -8.74909574E-05 +N F0003 9.50364104E-05 -1.87682589E-04 -8.74909562E-05 MATCH +A D0003 -5.82395508E-05 7.99643070E-04 -4.41616259E-04 +N D0003 -5.82307395E-05 7.99623130E-04 -4.41624252E-04 MATCH +A F0004 8.06460318E-05 1.23353110E-03 8.07798473E-04 +N F0004 8.06460730E-05 1.23353076E-03 8.07798956E-04 MATCH +A D0004 4.52694550E-03 1.13319160E-03 2.67317871E-03 +N D0004 4.52677300E-03 1.13308555E-03 2.67294179E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/reduced.out.y b/tests/reduced.out.y new file mode 100644 index 00000000..a606adb5 --- /dev/null +++ b/tests/reduced.out.y @@ -0,0 +1,142 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:29 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00135087 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + +WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L +WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L +WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L +WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0010079233 + POLARIZATION ENERGY -0.0002073312 + DISPERSION ENERGY -0.0001653260 + EXCHANGE REPULSION ENERGY 0.0000320094 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000022977 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0013508688 + + + REFERENCE ENERGY -0.0013508688 + COMPUTED ENERGY -0.0013508688 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -6.65350370E-04 -5.83731712E-04 -1.32920944E-03 +N F0001 -6.65350798E-04 -5.83731198E-04 -1.32921113E-03 MATCH +A D0001 1.79479859E-03 -3.72186702E-03 3.35385429E-05 +N D0001 1.79484012E-03 -3.72183418E-03 3.33624149E-05 MATCH +A F0002 4.89667909E-04 -4.62116801E-04 6.08901924E-04 +N F0002 4.89668304E-04 -4.62116987E-04 6.08903114E-04 MATCH +A D0002 2.98979600E-03 5.16046069E-04 2.59009849E-03 +N D0002 2.98975184E-03 5.16076989E-04 2.59007565E-03 MATCH +A F0003 9.50364290E-05 -1.87682591E-04 -8.74909574E-05 +N F0003 9.50364251E-05 -1.87682588E-04 -8.74909575E-05 MATCH +A D0003 -5.82395508E-05 7.99643070E-04 -4.41616259E-04 +N D0003 -5.82307395E-05 7.99623130E-04 -4.41624257E-04 MATCH +A F0004 8.06460318E-05 1.23353110E-03 8.07798473E-04 +N F0004 8.06460716E-05 1.23353077E-03 8.07798956E-04 MATCH +A D0004 4.52694550E-03 1.13319160E-03 2.67317871E-03 +N D0004 4.52677300E-03 1.13308555E-03 2.67294179E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:29 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/sp_1.out.x b/tests/sp_1.out.x new file mode 100644 index 00000000..a4e8bf59 --- /dev/null +++ b/tests/sp_1.out.x @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 +A01N1 0.000000 0.000000 4.936823 +A02H2 -0.827726 -0.431794 5.292603 +A03H3 0.039919 0.932729 5.292603 +A04H4 0.787807 -0.500935 5.292603 +A01O1 4.958590 5.047518 0.000000 +A02H2 4.761176 4.128442 0.000000 +A03H3 5.896028 5.117406 0.000000 +A01N1 0.000000 5.000000 4.936823 +A02H2 -0.932543 4.955954 5.292603 +A03H3 0.428126 5.829629 5.292603 +A04H4 0.504417 4.214417 5.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024000515 + POLARIZATION ENERGY -0.0001073022 + DISPERSION ENERGY -0.0008518801 + EXCHANGE REPULSION ENERGY 0.0001069498 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015478189 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/sp_1.out.y b/tests/sp_1.out.y new file mode 100644 index 00000000..d3c6f68e --- /dev/null +++ b/tests/sp_1.out.y @@ -0,0 +1,124 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 +A01N1 0.000000 0.000000 4.936823 +A02H2 -0.827726 -0.431794 5.292603 +A03H3 0.039919 0.932729 5.292603 +A04H4 0.787807 -0.500935 5.292603 +A01O1 4.958590 5.047518 0.000000 +A02H2 4.761176 4.128442 0.000000 +A03H3 5.896028 5.117406 0.000000 +A01N1 0.000000 5.000000 4.936823 +A02H2 -0.932543 4.955954 5.292603 +A03H3 0.428126 5.829629 5.292603 +A04H4 0.504417 4.214417 5.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024000515 + POLARIZATION ENERGY -0.0001073022 + DISPERSION ENERGY -0.0008518801 + EXCHANGE REPULSION ENERGY 0.0001069498 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0015478189 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_0.out.x b/tests/spec_frag_0.out.x new file mode 100644 index 00000000..6804f676 --- /dev/null +++ b/tests/spec_frag_0.out.x @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_0.out.y b/tests/spec_frag_0.out.y new file mode 100644 index 00000000..584971b0 --- /dev/null +++ b/tests/spec_frag_0.out.y @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_1.out.x b/tests/spec_frag_1.out.x new file mode 100644 index 00000000..6a2a0e21 --- /dev/null +++ b/tests/spec_frag_1.out.x @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_1.out.y b/tests/spec_frag_1.out.y new file mode 100644 index 00000000..cfb4c3e7 --- /dev/null +++ b/tests/spec_frag_1.out.y @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_2.out.x b/tests/spec_frag_2.out.x new file mode 100644 index 00000000..e1277a56 --- /dev/null +++ b/tests/spec_frag_2.out.x @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000029045 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000449630 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_2.out.y b/tests/spec_frag_2.out.y new file mode 100644 index 00000000..b2653fec --- /dev/null +++ b/tests/spec_frag_2.out.y @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000029045 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000449630 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_base.out.x b/tests/spec_frag_base.out.x new file mode 100644 index 00000000..8002f0e8 --- /dev/null +++ b/tests/spec_frag_base.out.x @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_base.out.y b/tests/spec_frag_base.out.y new file mode 100644 index 00000000..3a93a48d --- /dev/null +++ b/tests/spec_frag_base.out.y @@ -0,0 +1,113 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897219 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000850092 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_ref.out.x b/tests/spec_frag_ref.out.x new file mode 100644 index 00000000..e7d09182 --- /dev/null +++ b/tests/spec_frag_ref.out.x @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0000532727 + LATTICE POLARIZATION ENERGY -0.0000451177 + LATTICE DISPERSION ENERGY -0.0001771330 + LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0001610266 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_ref.out.y b/tests/spec_frag_ref.out.y new file mode 100644 index 00000000..6e1e8199 --- /dev/null +++ b/tests/spec_frag_ref.out.y @@ -0,0 +1,187 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 + +SIMULATION SETTINGS + +run_type sp +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01O1 5.047701 -0.041199 0.000000 +A02H2 5.113439 0.896539 0.000000 +A03H3 4.129507 -0.242679 0.000000 +A01N1 0.000000 5.000000 -0.063177 +A02H2 0.929426 4.912005 0.292603 +A03H3 -0.540919 4.239091 0.292603 +A04H4 -0.388507 5.848904 0.292603 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) +fragment H2O_L + A01O1 5.047701 -0.041199 0.000000 + A02H2 5.113439 0.896539 0.000000 + A03H3 4.129507 -0.242679 0.000000 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 + PAIRWISE POLARIZATION ENERGY -0.0000235791 + PAIRWISE DISPERSION ENERGY -0.0000747206 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0002349321 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) +fragment NH3_L + A01N1 0.000000 5.000000 -0.063177 + A02H2 0.929426 4.912005 0.292603 + A03H3 -0.540919 4.239091 0.292603 + A04H4 -0.388507 5.848904 0.292603 + +fragment H2O_L + A01O1 0.000000 0.063030 0.000000 + A02H2 -0.752652 -0.500166 0.000000 + A03H3 0.752652 -0.500166 0.000000 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 + PAIRWISE POLARIZATION ENERGY -0.0000215386 + PAIRWISE DISPERSION ENERGY -0.0001024124 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0003959587 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY 0.0000532727 + LATTICE POLARIZATION ENERGY -0.0000451177 + LATTICE DISPERSION ENERGY -0.0001771330 + LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0001610266 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001397059 + POLARIZATION ENERGY -0.0000429508 + DISPERSION ENERGY -0.0001897042 + EXCHANGE REPULSION ENERGY 0.0000079576 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0000849915 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:30 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_1.out.x b/tests/symm_1.out.x new file mode 100644 index 00000000..fa8e83fd --- /dev/null +++ b/tests/symm_1.out.x @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.247033 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry true +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 0.613530 -0.885614 +A05O5 1.372047 0.627966 -0.868978 +A06O6 -1.372047 -0.627966 0.868978 +A07O7 1.287041 -0.633379 0.986897 +A08O8 -1.287041 0.633379 -0.986897 +A01C1 3.377945 3.023741 2.445957 +A02C2 4.913577 2.991260 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8.394538 6.470361 +A07O7 5.820242 8.389121 6.352442 +A08O8 8.394322 9.655879 8.326238 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.2018733153 + POLARIZATION ENERGY -0.0529248705 + DISPERSION ENERGY -0.1654550129 + EXCHANGE REPULSION ENERGY 0.1732205632 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470326356 + + + REFERENCE ENERGY -0.2470326353 + COMPUTED ENERGY -0.2470326356 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_1.out.y b/tests/symm_1.out.y new file mode 100644 index 00000000..f7b012ea --- /dev/null +++ b/tests/symm_1.out.y @@ -0,0 +1,233 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:31 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 4.79 +xr_cutoff 4.79 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -0.247033 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry true +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +ENERGY TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C1 0.767816 0.016241 0.000489 +A02C2 -0.767816 -0.016241 -0.000489 +A03H3 2.230975 -0.613530 0.885614 +A04H4 -2.230975 0.613530 -0.885614 +A05O5 1.372047 0.627966 -0.868978 +A06O6 -1.372047 -0.627966 0.868978 +A07O7 1.287041 -0.633379 0.986897 +A08O8 -1.287041 0.633379 -0.986897 +A01C1 3.377945 3.023741 2.445957 +A02C2 4.913577 2.991260 2.446936 +A03H3 1.914787 2.393969 1.560831 +A04H4 6.376735 3.621032 3.332062 +A05O5 2.773713 3.635466 3.315423 +A06O6 5.517809 2.379535 1.577470 +A07O7 2.858721 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+ POLARIZATION ENERGY -0.0529248705 + DISPERSION ENERGY -0.1654550129 + EXCHANGE REPULSION ENERGY 0.1732205632 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.2470326356 + + + REFERENCE ENERGY -0.2470326353 + COMPUTED ENERGY -0.2470326356 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:31 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2.out.x b/tests/symm_2.out.x new file mode 100644 index 00000000..7dd79459 --- /dev/null +++ b/tests/symm_2.out.x @@ -0,0 +1,2368 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:51 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise false 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ON FRAGMENT 59 (XXII_exp_N2_2_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 60 (XXII_exp_N2_2_L) + +FORCE 1.80762574E-04 -2.51379426E-03 -4.43224601E-03 +TORQUE 1.99012571E-02 -3.40291858E-02 2.07926689E-02 + + GRADIENT ON FRAGMENT 61 (XXII_exp_N2_1_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 62 (XXII_exp_N2_1_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 63 (XXII_exp_N2_2_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 64 (XXII_exp_N2_2_L) + +FORCE -1.81156598E-05 -7.14504492E-06 1.39607808E-05 +TORQUE 3.81109303E-06 -8.33040402E-06 5.33971680E-06 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + + REFERENCE ENERGY -2.4694268198 + COMPUTED ENERGY -2.4694268199 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:52 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/symm_2.out.y b/tests/symm_2.out.y new file mode 100644 index 00000000..dd6d1e66 --- /dev/null +++ b/tests/symm_2.out.y @@ -0,0 +1,2368 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:31 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise false 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ON FRAGMENT 59 (XXII_exp_N2_2_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 60 (XXII_exp_N2_2_L) + +FORCE 1.80762574E-04 -2.51379426E-03 -4.43224601E-03 +TORQUE 1.99012571E-02 -3.40291858E-02 2.07926689E-02 + + GRADIENT ON FRAGMENT 61 (XXII_exp_N2_1_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 62 (XXII_exp_N2_1_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 63 (XXII_exp_N2_2_L) + +FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 +TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + GRADIENT ON FRAGMENT 64 (XXII_exp_N2_2_L) + +FORCE -1.81156598E-05 -7.14504492E-06 1.39607808E-05 +TORQUE 3.81109303E-06 -8.33040402E-06 5.33971680E-06 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + + REFERENCE ENERGY -2.4694268198 + COMPUTED ENERGY -2.4694268199 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:31 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2full.out.x b/tests/symm_2full.out.x new file mode 100644 index 00000000..ecfd858f --- /dev/null +++ b/tests/symm_2full.out.x @@ -0,0 +1,1065 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:52 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise 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ENERGY -1.4980889638 + EXCHANGE REPULSION ENERGY 0.1720593092 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694267623 + + + REFERENCE ENERGY -2.4694267624 + COMPUTED ENERGY -2.4694267623 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:57 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/symm_2full.out.y b/tests/symm_2full.out.y new file mode 100644 index 00000000..d7585225 --- /dev/null +++ b/tests/symm_2full.out.y @@ -0,0 +1,1065 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:31 2025 + +SIMULATION SETTINGS + +run_type etest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise false +print_pbc false +symmetry false 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-1.4980889638 + EXCHANGE REPULSION ENERGY 0.1720593092 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694267623 + + + REFERENCE ENERGY -2.4694267624 + COMPUTED ENERGY -2.4694267623 MATCH +ENERGY TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:36 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/symm_2pw.out.x b/tests/symm_2pw.out.x new file mode 100644 index 00000000..bbeaeb9d --- /dev/null +++ b/tests/symm_2pw.out.x @@ -0,0 +1,4874 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:57 2025 + +SIMULATION SETTINGS + +run_type sp +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry true +special_fragment -100 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1.334031 +A15N 6.382597 8.907757 1.365681 +A01S 18.511427 14.221672 -4.315925 +A02C 17.529625 12.778579 -4.530684 +A03C 18.039909 11.453429 -4.568640 +A04S 19.766287 11.063576 -4.374495 +A05C 20.206840 12.307889 -3.186103 +A06C 19.692804 13.575521 -3.155545 +A07C 20.090567 14.501152 -2.158266 +A08N 20.417468 15.287077 -1.354524 +A09C 21.183518 11.907289 -2.243393 +A10N 22.032894 11.584214 -1.507075 +A11N 17.179490 10.476227 -4.778064 +A12S 15.655988 11.107576 -5.000220 +A13C 16.157016 12.760127 -4.736227 +A14C 15.266718 13.847364 -4.729194 +A15N 14.521851 14.748393 -4.697544 +A01S 13.632627 17.601122 -1.747300 +A02C 14.614429 16.158029 -1.532541 +A03C 14.104145 14.832879 -1.494585 +A04S 12.377767 14.443026 -1.688730 +A05C 11.937214 15.687339 -2.877122 +A06C 12.451250 16.954971 -2.907680 +A07C 12.053487 17.880602 -3.904959 +A08N 11.726586 18.666527 -4.708701 +A09C 10.960536 15.286739 -3.819832 +A10N 10.111160 14.963664 -4.556150 +A11N 14.964564 13.855677 -1.285161 +A12S 16.488066 14.487026 -1.063005 +A13C 15.987038 16.139577 -1.326998 +A14C 16.877336 17.226814 -1.334031 +A15N 17.622203 18.127843 -1.365681 +A01S 1.217266 12.813928 16.442375 +A02C 2.199068 14.257021 16.657134 +A03C 1.688784 15.582171 16.695090 +A04S -0.037594 15.972024 16.500945 +A05C -0.478147 14.727711 15.312553 +A06C 0.035889 13.460079 15.281995 +A07C -0.361874 12.534448 14.284716 +A08N -0.688775 11.748523 13.480974 +A09C -1.454825 15.128311 14.369843 +A10N -2.304201 15.451386 13.633525 +A11N 2.549203 16.559373 16.904514 +A12S 4.072705 15.928024 17.126670 +A13C 3.571677 14.275473 16.862677 +A14C 4.461975 13.188236 16.855644 +A15N 5.206842 12.287207 16.823994 +A01S 6.096066 9.434478 13.873750 +A02C 5.114264 10.877571 13.658991 +A03C 5.624548 12.202721 13.621035 +A04S 7.350926 12.592574 13.815180 +A05C 7.791479 11.348261 15.003572 +A06C 7.277443 10.080629 15.034130 +A07C 7.675206 9.154998 16.031409 +A08N 8.002107 8.369073 16.835151 +A09C 8.768157 11.748861 15.946282 +A10N 9.617533 12.071936 16.682600 +A11N 4.764129 13.179923 13.411611 +A12S 3.240627 12.548574 13.189455 +A13C 3.741655 10.896023 13.453448 +A14C 2.851357 9.808786 13.460481 +A15N 2.106490 8.907757 13.492131 +A01S 14.235319 14.221672 7.810525 +A02C 13.253518 12.778579 7.595766 +A03C 13.763802 11.453429 7.557810 +A04S 15.490180 11.063577 7.751955 +A05C 15.930733 12.307890 8.940347 +A06C 15.416696 13.575522 8.970905 +A07C 15.814458 14.501153 9.968184 +A08N 16.141359 15.287078 10.771926 +A09C 16.907410 11.907291 9.883058 +A10N 17.756786 11.584216 10.619376 +A11N 12.903384 10.476227 7.348386 +A12S 11.379882 11.107575 7.126230 +A13C 11.880909 12.760126 7.390223 +A14C 10.990610 13.847363 7.397255 +A15N 10.245743 14.748391 7.428905 +A01S 9.356520 17.601122 10.379150 +A02C 10.338321 16.158029 10.593909 +A03C 9.828037 14.832879 10.631865 +A04S 8.101659 14.443027 10.437720 +A05C 7.661106 15.687340 9.249328 +A06C 8.175143 16.954972 9.218770 +A07C 7.777381 17.880603 8.221491 +A08N 7.450480 18.666528 7.417749 +A09C 6.684429 15.286741 8.306617 +A10N 5.835053 14.963666 7.570299 +A11N 10.688455 13.855677 10.841289 +A12S 12.211957 14.487025 11.063445 +A13C 11.710930 16.139576 10.799452 +A14C 12.601229 17.226813 10.792420 +A15N 13.346096 18.127841 10.760770 +A01S 5.493373 19.572828 4.315925 +A02C 6.475175 21.015921 4.530684 +A03C 5.964891 22.341071 4.568640 +A04S 4.238513 22.730924 4.374495 +A05C 3.797960 21.486611 3.186103 +A06C 4.311996 20.218979 3.155545 +A07C 3.914233 19.293348 2.158266 +A08N 3.587332 18.507423 1.354524 +A09C 2.821282 21.887211 2.243393 +A10N 1.971906 22.210286 1.507075 +A11N 6.825310 23.318273 4.778064 +A12S 8.348812 22.686924 5.000220 +A13C 7.847784 21.034373 4.736227 +A14C 8.738082 19.947136 4.729194 +A15N 9.482949 19.046107 4.697544 +A01S 10.372173 16.193378 1.747300 +A02C 9.390371 17.636471 1.532541 +A03C 9.900655 18.961621 1.494585 +A04S 11.627033 19.351474 1.688730 +A05C 12.067586 18.107161 2.877122 +A06C 11.553550 16.839529 2.907680 +A07C 11.951313 15.913898 3.904959 +A08N 12.278214 15.127973 4.708701 +A09C 13.044264 18.507761 3.819832 +A10N 13.893640 18.830836 4.556150 +A11N 9.040236 19.938823 1.285161 +A12S 7.516734 19.307474 1.063005 +A13C 8.017762 17.654923 1.326998 +A14C 7.127464 16.567686 1.334031 +A15N 6.382597 15.666657 1.365681 +A01S 18.511427 20.980572 -4.315925 +A02C 17.529625 19.537479 -4.530684 +A03C 18.039909 18.212329 -4.568640 +A04S 19.766287 17.822476 -4.374495 +A05C 20.206840 19.066789 -3.186103 +A06C 19.692804 20.334421 -3.155545 +A07C 20.090567 21.260052 -2.158266 +A08N 20.417468 22.045977 -1.354524 +A09C 21.183518 18.666189 -2.243393 +A10N 22.032894 18.343114 -1.507075 +A11N 17.179490 17.235127 -4.778064 +A12S 15.655988 17.866476 -5.000220 +A13C 16.157016 19.519027 -4.736227 +A14C 15.266718 20.606264 -4.729194 +A15N 14.521851 21.507293 -4.697544 +A01S 13.632627 24.360022 -1.747300 +A02C 14.614429 22.916929 -1.532541 +A03C 14.104145 21.591779 -1.494585 +A04S 12.377767 21.201926 -1.688730 +A05C 11.937214 22.446239 -2.877122 +A06C 12.451250 23.713871 -2.907680 +A07C 12.053487 24.639502 -3.904959 +A08N 11.726586 25.425427 -4.708701 +A09C 10.960536 22.045639 -3.819832 +A10N 10.111160 21.722564 -4.556150 +A11N 14.964564 20.614577 -1.285161 +A12S 16.488066 21.245926 -1.063005 +A13C 15.987038 22.898477 -1.326998 +A14C 16.877336 23.985714 -1.334031 +A15N 17.622203 24.886743 -1.365681 +A01S 1.217266 19.572828 16.442375 +A02C 2.199068 21.015921 16.657134 +A03C 1.688784 22.341071 16.695090 +A04S -0.037594 22.730924 16.500945 +A05C -0.478147 21.486611 15.312553 +A06C 0.035889 20.218979 15.281995 +A07C -0.361874 19.293348 14.284716 +A08N -0.688775 18.507423 13.480974 +A09C -1.454825 21.887211 14.369843 +A10N -2.304201 22.210286 13.633525 +A11N 2.549203 23.318273 16.904514 +A12S 4.072705 22.686924 17.126670 +A13C 3.571677 21.034373 16.862677 +A14C 4.461975 19.947136 16.855644 +A15N 5.206842 19.046107 16.823994 +A01S 6.096066 16.193378 13.873750 +A02C 5.114264 17.636471 13.658991 +A03C 5.624548 18.961621 13.621035 +A04S 7.350926 19.351474 13.815180 +A05C 7.791479 18.107161 15.003572 +A06C 7.277443 16.839529 15.034130 +A07C 7.675206 15.913898 16.031409 +A08N 8.002107 15.127973 16.835151 +A09C 8.768157 18.507761 15.946282 +A10N 9.617533 18.830836 16.682600 +A11N 4.764129 19.938823 13.411611 +A12S 3.240627 19.307474 13.189455 +A13C 3.741655 17.654923 13.453448 +A14C 2.851357 16.567686 13.460481 +A15N 2.106490 15.666657 13.492131 +A01S 14.235319 20.980572 7.810525 +A02C 13.253518 19.537479 7.595766 +A03C 13.763802 18.212329 7.557810 +A04S 15.490180 17.822477 7.751955 +A05C 15.930733 19.066790 8.940347 +A06C 15.416696 20.334422 8.970905 +A07C 15.814458 21.260053 9.968184 +A08N 16.141359 22.045978 10.771926 +A09C 16.907410 18.666191 9.883058 +A10N 17.756786 18.343116 10.619376 +A11N 12.903384 17.235127 7.348386 +A12S 11.379882 17.866475 7.126230 +A13C 11.880909 19.519026 7.390223 +A14C 10.990610 20.606263 7.397255 +A15N 10.245743 21.507291 7.428905 +A01S 9.356520 24.360022 10.379150 +A02C 10.338321 22.916929 10.593909 +A03C 9.828037 21.591779 10.631865 +A04S 8.101659 21.201927 10.437720 +A05C 7.661106 22.446240 9.249328 +A06C 8.175143 23.713872 9.218770 +A07C 7.777381 24.639503 8.221491 +A08N 7.450480 25.425428 7.417749 +A09C 6.684429 22.045641 8.306617 +A10N 5.835053 21.722566 7.570299 +A11N 10.688455 20.614577 10.841289 +A12S 12.211957 21.245925 11.063445 +A13C 11.710930 22.898476 10.799452 +A14C 12.601229 23.985713 10.792420 +A15N 13.346096 24.886741 10.760770 + + + IND DIPOLES NORM: 0.022844 + IND DIPOLES NORM: 0.004631 + IND DIPOLES NORM: 0.001148 + IND DIPOLES NORM: 0.000319 + IND DIPOLES NORM: 0.000090 + IND DIPOLES NORM: 0.000033 + IND DIPOLES NORM: 0.000010 + IND DIPOLES NORM: 0.000004 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 -4.083322 1.747300 + A02C -2.612029 -2.640229 1.532541 + A03C -2.101745 -1.315079 1.494585 + A04S -0.375367 -0.925226 1.688730 + A05C 0.065186 -2.169539 2.877122 + A06C -0.448850 -3.437171 2.907680 + A07C -0.051087 -4.362802 3.904959 + A08N 0.275814 -5.148727 4.708701 + A09C 1.041864 -1.768939 3.819832 + A10N 1.891240 -1.445864 4.556150 + A11N -2.962164 -0.337877 1.285161 + A12S -4.485666 -0.969226 1.063005 + A13C -3.984638 -2.621777 1.326998 + A14C -4.874936 -3.709014 1.334031 + A15N -5.619803 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 0.703872 -4.315925 + A02C 5.527225 -0.739221 -4.530684 + A03C 6.037509 -2.064371 -4.568640 + A04S 7.763887 -2.454224 -4.374495 + A05C 8.204440 -1.209911 -3.186103 + A06C 7.690404 0.057721 -3.155545 + A07C 8.088167 0.983352 -2.158266 + A08N 8.415068 1.769277 -1.354524 + A09C 9.181118 -1.610511 -2.243393 + A10N 10.030494 -1.933586 -1.507075 + A11N 5.177090 -3.041573 -4.778064 + A12S 3.653588 -2.410224 -5.000220 + A13C 4.154616 -0.757673 -4.736227 + A14C 3.264318 0.329564 -4.729194 + A15N 2.519451 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 + PAIRWISE POLARIZATION ENERGY -0.0000179945 + PAIRWISE DISPERSION ENERGY -0.0000258013 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0001957633 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 4.083322 -1.747300 + A02C 2.612029 2.640229 -1.532541 + A03C 2.101745 1.315079 -1.494585 + A04S 0.375367 0.925226 -1.688730 + A05C -0.065186 2.169539 -2.877122 + A06C 0.448850 3.437171 -2.907680 + A07C 0.051087 4.362802 -3.904959 + A08N -0.275814 5.148727 -4.708701 + A09C -1.041864 1.768939 -3.819832 + A10N -1.891240 1.445864 -4.556150 + A11N 2.962164 0.337877 -1.285161 + A12S 4.485666 0.969226 -1.063005 + A13C 3.984638 2.621777 -1.326998 + A14C 4.874936 3.709014 -1.334031 + A15N 5.619803 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064007 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068511 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 -0.703872 16.442375 + A02C -9.803332 0.739221 16.657134 + A03C -10.313616 2.064371 16.695090 + A04S -12.039994 2.454224 16.500945 + A05C -12.480547 1.209911 15.312553 + A06C -11.966511 -0.057721 15.281995 + A07C -12.364274 -0.983352 14.284716 + A08N -12.691175 -1.769277 13.480974 + A09C -13.457225 1.610511 14.369843 + A10N -14.306601 1.933586 13.633525 + A11N -9.453197 3.041573 16.904514 + A12S -7.929695 2.410224 17.126670 + A13C -8.430723 0.757673 16.862677 + A14C -7.540425 -0.329564 16.855644 + A15N -6.795558 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 -4.083322 13.873750 + A02C -6.888136 -2.640229 13.658991 + A03C -6.377852 -1.315079 13.621035 + A04S -4.651474 -0.925226 13.815180 + A05C -4.210921 -2.169539 15.003572 + A06C -4.724957 -3.437171 15.034130 + A07C -4.327194 -4.362802 16.031409 + A08N -4.000293 -5.148727 16.835151 + A09C -3.234243 -1.768939 15.946282 + A10N -2.384867 -1.445864 16.682600 + A11N -7.238271 -0.337877 13.411611 + A12S -8.761773 -0.969226 13.189455 + A13C -8.260745 -2.621777 13.453448 + A14C -9.151043 -3.709014 13.460481 + A15N -9.895910 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 0.703872 7.810525 + A02C 1.251118 -0.739221 7.595766 + A03C 1.761402 -2.064371 7.557810 + A04S 3.487780 -2.454223 7.751955 + A05C 3.928333 -1.209910 8.940347 + A06C 3.414296 0.057722 8.970905 + A07C 3.812058 0.983353 9.968184 + A08N 4.138959 1.769278 10.771926 + A09C 4.905010 -1.610509 9.883058 + A10N 5.754386 -1.933584 10.619376 + A11N 0.900984 -3.041573 7.348386 + A12S -0.622518 -2.410225 7.126230 + A13C -0.121491 -0.757674 7.390223 + A14C -1.011790 0.329563 7.397255 + A15N -1.756657 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 4.083322 10.379150 + A02C -1.664079 2.640229 10.593909 + A03C -2.174363 1.315079 10.631865 + A04S -3.900741 0.925227 10.437720 + A05C -4.341294 2.169540 9.249328 + A06C -3.827257 3.437172 9.218770 + A07C -4.225019 4.362803 8.221491 + A08N -4.551920 5.148728 7.417749 + A09C -5.317971 1.768941 8.306617 + A10N -6.167347 1.445866 7.570299 + A11N -1.313945 0.337877 10.841289 + A12S 0.209557 0.969225 11.063445 + A13C -0.291470 2.621776 10.799452 + A14C 0.598829 3.709013 10.792420 + A15N 1.343696 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 + PAIRWISE POLARIZATION ENERGY -0.0006619368 + PAIRWISE DISPERSION ENERGY -0.0102862849 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382206 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 6.055028 4.315925 + A02C -5.527225 7.498121 4.530684 + A03C -6.037509 8.823271 4.568640 + A04S -7.763887 9.213124 4.374495 + A05C -8.204440 7.968811 3.186103 + A06C -7.690404 6.701179 3.155545 + A07C -8.088167 5.775548 2.158266 + A08N -8.415068 4.989623 1.354524 + A09C -9.181118 8.369411 2.243393 + A10N -10.030494 8.692486 1.507075 + A11N -5.177090 9.800473 4.778064 + A12S -3.653588 9.169124 5.000220 + A13C -4.154616 7.516573 4.736227 + A14C -3.264318 6.429336 4.729194 + A15N -2.519451 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 2.675578 1.747300 + A02C -2.612029 4.118671 1.532541 + A03C -2.101745 5.443821 1.494585 + A04S -0.375367 5.833674 1.688730 + A05C 0.065186 4.589361 2.877122 + A06C -0.448850 3.321729 2.907680 + A07C -0.051087 2.396098 3.904959 + A08N 0.275814 1.610173 4.708701 + A09C 1.041864 4.989961 3.819832 + A10N 1.891240 5.313036 4.556150 + A11N -2.962164 6.421023 1.285161 + A12S -4.485666 5.789674 1.063005 + A13C -3.984638 4.137123 1.326998 + A14C -4.874936 3.049886 1.334031 + A15N -5.619803 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 7.462772 -4.315925 + A02C 5.527225 6.019679 -4.530684 + A03C 6.037509 4.694529 -4.568640 + A04S 7.763887 4.304676 -4.374495 + A05C 8.204440 5.548989 -3.186103 + A06C 7.690404 6.816621 -3.155545 + A07C 8.088167 7.742252 -2.158266 + A08N 8.415068 8.528177 -1.354524 + A09C 9.181118 5.148389 -2.243393 + A10N 10.030494 4.825314 -1.507075 + A11N 5.177090 3.717327 -4.778064 + A12S 3.653588 4.348676 -5.000220 + A13C 4.154616 6.001227 -4.736227 + A14C 3.264318 7.088464 -4.729194 + A15N 2.519451 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 + PAIRWISE POLARIZATION ENERGY -0.0000012778 + PAIRWISE DISPERSION ENERGY -0.0000182021 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000439388 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 10.842222 -1.747300 + A02C 2.612029 9.399129 -1.532541 + A03C 2.101745 8.073979 -1.494585 + A04S 0.375367 7.684126 -1.688730 + A05C -0.065186 8.928439 -2.877122 + A06C 0.448850 10.196071 -2.907680 + A07C 0.051087 11.121702 -3.904959 + A08N -0.275814 11.907627 -4.708701 + A09C -1.041864 8.527839 -3.819832 + A10N -1.891240 8.204764 -4.556150 + A11N 2.962164 7.096777 -1.285161 + A12S 4.485666 7.728126 -1.063005 + A13C 3.984638 9.380677 -1.326998 + A14C 4.874936 10.467914 -1.334031 + A15N 5.619803 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 6.055028 16.442375 + A02C -9.803332 7.498121 16.657134 + A03C -10.313616 8.823271 16.695090 + A04S -12.039994 9.213124 16.500945 + A05C -12.480547 7.968811 15.312553 + A06C -11.966511 6.701179 15.281995 + A07C -12.364274 5.775548 14.284716 + A08N -12.691175 4.989623 13.480974 + A09C -13.457225 8.369411 14.369843 + A10N -14.306601 8.692486 13.633525 + A11N -9.453197 9.800473 16.904514 + A12S -7.929695 9.169124 17.126670 + A13C -8.430723 7.516573 16.862677 + A14C -7.540425 6.429336 16.855644 + A15N -6.795558 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 2.675578 13.873750 + A02C -6.888136 4.118671 13.658991 + A03C -6.377852 5.443821 13.621035 + A04S -4.651474 5.833674 13.815180 + A05C -4.210921 4.589361 15.003572 + A06C -4.724957 3.321729 15.034130 + A07C -4.327194 2.396098 16.031409 + A08N -4.000293 1.610173 16.835151 + A09C -3.234243 4.989961 15.946282 + A10N -2.384867 5.313036 16.682600 + A11N -7.238271 6.421023 13.411611 + A12S -8.761773 5.789674 13.189455 + A13C -8.260745 4.137123 13.453448 + A14C -9.151043 3.049886 13.460481 + A15N -9.895910 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 7.462772 7.810525 + A02C 1.251118 6.019679 7.595766 + A03C 1.761402 4.694529 7.557810 + A04S 3.487780 4.304677 7.751955 + A05C 3.928333 5.548990 8.940347 + A06C 3.414296 6.816622 8.970905 + A07C 3.812058 7.742253 9.968184 + A08N 4.138959 8.528178 10.771926 + A09C 4.905010 5.148391 9.883058 + A10N 5.754386 4.825316 10.619376 + A11N 0.900984 3.717327 7.348386 + A12S -0.622518 4.348675 7.126230 + A13C -0.121491 6.001226 7.390223 + A14C -1.011790 7.088463 7.397255 + A15N -1.756657 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 10.842222 10.379150 + A02C -1.664079 9.399129 10.593909 + A03C -2.174363 8.073979 10.631865 + A04S -3.900741 7.684127 10.437720 + A05C -4.341294 8.928440 9.249328 + A06C -3.827257 10.196072 9.218770 + A07C -4.225019 11.121703 8.221491 + A08N -4.551920 11.907628 7.417749 + A09C -5.317971 8.527841 8.306617 + A10N -6.167347 8.204766 7.570299 + A11N -1.313945 7.096777 10.841289 + A12S 0.209557 7.728125 11.063445 + A13C -0.291470 9.380676 10.799452 + A14C 0.598829 10.467913 10.792420 + A15N 1.343696 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 12.813928 4.315925 + A02C -5.527225 14.257021 4.530684 + A03C -6.037509 15.582171 4.568640 + A04S -7.763887 15.972024 4.374495 + A05C -8.204440 14.727711 3.186103 + A06C -7.690404 13.460079 3.155545 + A07C -8.088167 12.534448 2.158266 + A08N -8.415068 11.748523 1.354524 + A09C -9.181118 15.128311 2.243393 + A10N -10.030494 15.451386 1.507075 + A11N -5.177090 16.559373 4.778064 + A12S -3.653588 15.928024 5.000220 + A13C -4.154616 14.275473 4.736227 + A14C -3.264318 13.188236 4.729194 + A15N -2.519451 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 9.434478 1.747300 + A02C -2.612029 10.877571 1.532541 + A03C -2.101745 12.202721 1.494585 + A04S -0.375367 12.592574 1.688730 + A05C 0.065186 11.348261 2.877122 + A06C -0.448850 10.080629 2.907680 + A07C -0.051087 9.154998 3.904959 + A08N 0.275814 8.369073 4.708701 + A09C 1.041864 11.748861 3.819832 + A10N 1.891240 12.071936 4.556150 + A11N -2.962164 13.179923 1.285161 + A12S -4.485666 12.548574 1.063005 + A13C -3.984638 10.896023 1.326998 + A14C -4.874936 9.808786 1.334031 + A15N -5.619803 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 14.221672 -4.315925 + A02C 5.527225 12.778579 -4.530684 + A03C 6.037509 11.453429 -4.568640 + A04S 7.763887 11.063576 -4.374495 + A05C 8.204440 12.307889 -3.186103 + A06C 7.690404 13.575521 -3.155545 + A07C 8.088167 14.501152 -2.158266 + A08N 8.415068 15.287077 -1.354524 + A09C 9.181118 11.907289 -2.243393 + A10N 10.030494 11.584214 -1.507075 + A11N 5.177090 10.476227 -4.778064 + A12S 3.653588 11.107576 -5.000220 + A13C 4.154616 12.760127 -4.736227 + A14C 3.264318 13.847364 -4.729194 + A15N 2.519451 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 17.601122 -1.747300 + A02C 2.612029 16.158029 -1.532541 + A03C 2.101745 14.832879 -1.494585 + A04S 0.375367 14.443026 -1.688730 + A05C -0.065186 15.687339 -2.877122 + A06C 0.448850 16.954971 -2.907680 + A07C 0.051087 17.880602 -3.904959 + A08N -0.275814 18.666527 -4.708701 + A09C -1.041864 15.286739 -3.819832 + A10N -1.891240 14.963664 -4.556150 + A11N 2.962164 13.855677 -1.285161 + A12S 4.485666 14.487026 -1.063005 + A13C 3.984638 16.139577 -1.326998 + A14C 4.874936 17.226814 -1.334031 + A15N 5.619803 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 12.813928 16.442375 + A02C -9.803332 14.257021 16.657134 + A03C -10.313616 15.582171 16.695090 + A04S -12.039994 15.972024 16.500945 + A05C -12.480547 14.727711 15.312553 + A06C -11.966511 13.460079 15.281995 + A07C -12.364274 12.534448 14.284716 + A08N -12.691175 11.748523 13.480974 + A09C -13.457225 15.128311 14.369843 + A10N -14.306601 15.451386 13.633525 + A11N -9.453197 16.559373 16.904514 + A12S -7.929695 15.928024 17.126670 + A13C -8.430723 14.275473 16.862677 + A14C -7.540425 13.188236 16.855644 + A15N -6.795558 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 9.434478 13.873750 + A02C -6.888136 10.877571 13.658991 + A03C -6.377852 12.202721 13.621035 + A04S -4.651474 12.592574 13.815180 + A05C -4.210921 11.348261 15.003572 + A06C -4.724957 10.080629 15.034130 + A07C -4.327194 9.154998 16.031409 + A08N -4.000293 8.369073 16.835151 + A09C -3.234243 11.748861 15.946282 + A10N -2.384867 12.071936 16.682600 + A11N -7.238271 13.179923 13.411611 + A12S -8.761773 12.548574 13.189455 + A13C -8.260745 10.896023 13.453448 + A14C -9.151043 9.808786 13.460481 + A15N -9.895910 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 14.221672 7.810525 + A02C 1.251118 12.778579 7.595766 + A03C 1.761402 11.453429 7.557810 + A04S 3.487780 11.063577 7.751955 + A05C 3.928333 12.307890 8.940347 + A06C 3.414296 13.575522 8.970905 + A07C 3.812058 14.501153 9.968184 + A08N 4.138959 15.287078 10.771926 + A09C 4.905010 11.907291 9.883058 + A10N 5.754386 11.584216 10.619376 + A11N 0.900984 10.476227 7.348386 + A12S -0.622518 11.107575 7.126230 + A13C -0.121491 12.760126 7.390223 + A14C -1.011790 13.847363 7.397255 + A15N -1.756657 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 17.601122 10.379150 + A02C -1.664079 16.158029 10.593909 + A03C -2.174363 14.832879 10.631865 + A04S -3.900741 14.443027 10.437720 + A05C -4.341294 15.687340 9.249328 + A06C -3.827257 16.954972 9.218770 + A07C -4.225019 17.880603 8.221491 + A08N -4.551920 18.666528 7.417749 + A09C -5.317971 15.286741 8.306617 + A10N -6.167347 14.963666 7.570299 + A11N -1.313945 13.855677 10.841289 + A12S 0.209557 14.487025 11.063445 + A13C -0.291470 16.139576 10.799452 + A14C 0.598829 17.226813 10.792420 + A15N 1.343696 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 19.572828 4.315925 + A02C -5.527225 21.015921 4.530684 + A03C -6.037509 22.341071 4.568640 + A04S -7.763887 22.730924 4.374495 + A05C -8.204440 21.486611 3.186103 + A06C -7.690404 20.218979 3.155545 + A07C -8.088167 19.293348 2.158266 + A08N -8.415068 18.507423 1.354524 + A09C -9.181118 21.887211 2.243393 + A10N -10.030494 22.210286 1.507075 + A11N -5.177090 23.318273 4.778064 + A12S -3.653588 22.686924 5.000220 + A13C -4.154616 21.034373 4.736227 + A14C -3.264318 19.947136 4.729194 + A15N -2.519451 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 16.193378 1.747300 + A02C -2.612029 17.636471 1.532541 + A03C -2.101745 18.961621 1.494585 + A04S -0.375367 19.351474 1.688730 + A05C 0.065186 18.107161 2.877122 + A06C -0.448850 16.839529 2.907680 + A07C -0.051087 15.913898 3.904959 + A08N 0.275814 15.127973 4.708701 + A09C 1.041864 18.507761 3.819832 + A10N 1.891240 18.830836 4.556150 + A11N -2.962164 19.938823 1.285161 + A12S -4.485666 19.307474 1.063005 + A13C -3.984638 17.654923 1.326998 + A14C -4.874936 16.567686 1.334031 + A15N -5.619803 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 20.980572 -4.315925 + A02C 5.527225 19.537479 -4.530684 + A03C 6.037509 18.212329 -4.568640 + A04S 7.763887 17.822476 -4.374495 + A05C 8.204440 19.066789 -3.186103 + A06C 7.690404 20.334421 -3.155545 + A07C 8.088167 21.260052 -2.158266 + A08N 8.415068 22.045977 -1.354524 + A09C 9.181118 18.666189 -2.243393 + A10N 10.030494 18.343114 -1.507075 + A11N 5.177090 17.235127 -4.778064 + A12S 3.653588 17.866476 -5.000220 + A13C 4.154616 19.519027 -4.736227 + A14C 3.264318 20.606264 -4.729194 + A15N 2.519451 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 + PAIRWISE POLARIZATION ENERGY -0.0000052238 + PAIRWISE DISPERSION ENERGY -0.0000119700 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000730222 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 24.360022 -1.747300 + A02C 2.612029 22.916929 -1.532541 + A03C 2.101745 21.591779 -1.494585 + A04S 0.375367 21.201926 -1.688730 + A05C -0.065186 22.446239 -2.877122 + A06C 0.448850 23.713871 -2.907680 + A07C 0.051087 24.639502 -3.904959 + A08N -0.275814 25.425427 -4.708701 + A09C -1.041864 22.045639 -3.819832 + A10N -1.891240 21.722564 -4.556150 + A11N 2.962164 20.614577 -1.285161 + A12S 4.485666 21.245926 -1.063005 + A13C 3.984638 22.898477 -1.326998 + A14C 4.874936 23.985714 -1.334031 + A15N 5.619803 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 19.572828 16.442375 + A02C -9.803332 21.015921 16.657134 + A03C -10.313616 22.341071 16.695090 + A04S -12.039994 22.730924 16.500945 + A05C -12.480547 21.486611 15.312553 + A06C -11.966511 20.218979 15.281995 + A07C -12.364274 19.293348 14.284716 + A08N -12.691175 18.507423 13.480974 + A09C -13.457225 21.887211 14.369843 + A10N -14.306601 22.210286 13.633525 + A11N -9.453197 23.318273 16.904514 + A12S -7.929695 22.686924 17.126670 + A13C -8.430723 21.034373 16.862677 + A14C -7.540425 19.947136 16.855644 + A15N -6.795558 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 16.193378 13.873750 + A02C -6.888136 17.636471 13.658991 + A03C -6.377852 18.961621 13.621035 + A04S -4.651474 19.351474 13.815180 + A05C -4.210921 18.107161 15.003572 + A06C -4.724957 16.839529 15.034130 + A07C -4.327194 15.913898 16.031409 + A08N -4.000293 15.127973 16.835151 + A09C -3.234243 18.507761 15.946282 + A10N -2.384867 18.830836 16.682600 + A11N -7.238271 19.938823 13.411611 + A12S -8.761773 19.307474 13.189455 + A13C -8.260745 17.654923 13.453448 + A14C -9.151043 16.567686 13.460481 + A15N -9.895910 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 20.980572 7.810525 + A02C 1.251118 19.537479 7.595766 + A03C 1.761402 18.212329 7.557810 + A04S 3.487780 17.822477 7.751955 + A05C 3.928333 19.066790 8.940347 + A06C 3.414296 20.334422 8.970905 + A07C 3.812058 21.260053 9.968184 + A08N 4.138959 22.045978 10.771926 + A09C 4.905010 18.666191 9.883058 + A10N 5.754386 18.343116 10.619376 + A11N 0.900984 17.235127 7.348386 + A12S -0.622518 17.866475 7.126230 + A13C -0.121491 19.519026 7.390223 + A14C -1.011790 20.606263 7.397255 + A15N -1.756657 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 24.360022 10.379150 + A02C -1.664079 22.916929 10.593909 + A03C -2.174363 21.591779 10.631865 + A04S -3.900741 21.201927 10.437720 + A05C -4.341294 22.446240 9.249328 + A06C -3.827257 23.713872 9.218770 + A07C -4.225019 24.639503 8.221491 + A08N -4.551920 25.425428 7.417749 + A09C -5.317971 22.045641 8.306617 + A10N -6.167347 21.722566 7.570299 + A11N -1.313945 20.614577 10.841289 + A12S 0.209557 21.245925 11.063445 + A13C -0.291470 22.898476 10.799452 + A14C 0.598829 23.985713 10.792420 + A15N 1.343696 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 + PAIRWISE POLARIZATION ENERGY -0.0010313923 + PAIRWISE DISPERSION ENERGY -0.0036105593 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487114 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 -0.703872 4.315925 + A02C 6.475175 0.739221 4.530684 + A03C 5.964891 2.064371 4.568640 + A04S 4.238513 2.454224 4.374495 + A05C 3.797960 1.209911 3.186103 + A06C 4.311996 -0.057721 3.155545 + A07C 3.914233 -0.983352 2.158266 + A08N 3.587332 -1.769277 1.354524 + A09C 2.821282 1.610511 2.243393 + A10N 1.971906 1.933586 1.507075 + A11N 6.825310 3.041573 4.778064 + A12S 8.348812 2.410224 5.000220 + A13C 7.847784 0.757673 4.736227 + A14C 8.738082 -0.329564 4.729194 + A15N 9.482949 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 -4.083322 1.747300 + A02C 9.390371 -2.640229 1.532541 + A03C 9.900655 -1.315079 1.494585 + A04S 11.627033 -0.925226 1.688730 + A05C 12.067586 -2.169539 2.877122 + A06C 11.553550 -3.437171 2.907680 + A07C 11.951313 -4.362802 3.904959 + A08N 12.278214 -5.148727 4.708701 + A09C 13.044264 -1.768939 3.819832 + A10N 13.893640 -1.445864 4.556150 + A11N 9.040236 -0.337877 1.285161 + A12S 7.516734 -0.969226 1.063005 + A13C 8.017762 -2.621777 1.326998 + A14C 7.127464 -3.709014 1.334031 + A15N 6.382597 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 0.703872 -4.315925 + A02C 17.529625 -0.739221 -4.530684 + A03C 18.039909 -2.064371 -4.568640 + A04S 19.766287 -2.454224 -4.374495 + A05C 20.206840 -1.209911 -3.186103 + A06C 19.692804 0.057721 -3.155545 + A07C 20.090567 0.983352 -2.158266 + A08N 20.417468 1.769277 -1.354524 + A09C 21.183518 -1.610511 -2.243393 + A10N 22.032894 -1.933586 -1.507075 + A11N 17.179490 -3.041573 -4.778064 + A12S 15.655988 -2.410224 -5.000220 + A13C 16.157016 -0.757673 -4.736227 + A14C 15.266718 0.329564 -4.729194 + A15N 14.521851 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 4.083322 -1.747300 + A02C 14.614429 2.640229 -1.532541 + A03C 14.104145 1.315079 -1.494585 + A04S 12.377767 0.925226 -1.688730 + A05C 11.937214 2.169539 -2.877122 + A06C 12.451250 3.437171 -2.907680 + A07C 12.053487 4.362802 -3.904959 + A08N 11.726586 5.148727 -4.708701 + A09C 10.960536 1.768939 -3.819832 + A10N 10.111160 1.445864 -4.556150 + A11N 14.964564 0.337877 -1.285161 + A12S 16.488066 0.969226 -1.063005 + A13C 15.987038 2.621777 -1.326998 + A14C 16.877336 3.709014 -1.334031 + A15N 17.622203 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 + PAIRWISE POLARIZATION ENERGY -0.0006619356 + PAIRWISE DISPERSION ENERGY -0.0102862817 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382180 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 -0.703872 16.442375 + A02C 2.199068 0.739221 16.657134 + A03C 1.688784 2.064371 16.695090 + A04S -0.037594 2.454224 16.500945 + A05C -0.478147 1.209911 15.312553 + A06C 0.035889 -0.057721 15.281995 + A07C -0.361874 -0.983352 14.284716 + A08N -0.688775 -1.769277 13.480974 + A09C -1.454825 1.610511 14.369843 + A10N -2.304201 1.933586 13.633525 + A11N 2.549203 3.041573 16.904514 + A12S 4.072705 2.410224 17.126670 + A13C 3.571677 0.757673 16.862677 + A14C 4.461975 -0.329564 16.855644 + A15N 5.206842 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 -4.083322 13.873750 + A02C 5.114264 -2.640229 13.658991 + A03C 5.624548 -1.315079 13.621035 + A04S 7.350926 -0.925226 13.815180 + A05C 7.791479 -2.169539 15.003572 + A06C 7.277443 -3.437171 15.034130 + A07C 7.675206 -4.362802 16.031409 + A08N 8.002107 -5.148727 16.835151 + A09C 8.768157 -1.768939 15.946282 + A10N 9.617533 -1.445864 16.682600 + A11N 4.764129 -0.337877 13.411611 + A12S 3.240627 -0.969226 13.189455 + A13C 3.741655 -2.621777 13.453448 + A14C 2.851357 -3.709014 13.460481 + A15N 2.106490 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 0.703872 7.810525 + A02C 13.253518 -0.739221 7.595766 + A03C 13.763802 -2.064371 7.557810 + A04S 15.490180 -2.454223 7.751955 + A05C 15.930733 -1.209910 8.940347 + A06C 15.416696 0.057722 8.970905 + A07C 15.814458 0.983353 9.968184 + A08N 16.141359 1.769278 10.771926 + A09C 16.907410 -1.610509 9.883058 + A10N 17.756786 -1.933584 10.619376 + A11N 12.903384 -3.041573 7.348386 + A12S 11.379882 -2.410225 7.126230 + A13C 11.880909 -0.757674 7.390223 + A14C 10.990610 0.329563 7.397255 + A15N 10.245743 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 4.083322 10.379150 + A02C 10.338321 2.640229 10.593909 + A03C 9.828037 1.315079 10.631865 + A04S 8.101659 0.925227 10.437720 + A05C 7.661106 2.169540 9.249328 + A06C 8.175143 3.437172 9.218770 + A07C 7.777381 4.362803 8.221491 + A08N 7.450480 5.148728 7.417749 + A09C 6.684429 1.768941 8.306617 + A10N 5.835053 1.445866 7.570299 + A11N 10.688455 0.337877 10.841289 + A12S 12.211957 0.969225 11.063445 + A13C 11.710930 2.621776 10.799452 + A14C 12.601229 3.709013 10.792420 + A15N 13.346096 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064008 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068512 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 6.055028 4.315925 + A02C 6.475175 7.498121 4.530684 + A03C 5.964891 8.823271 4.568640 + A04S 4.238513 9.213124 4.374495 + A05C 3.797960 7.968811 3.186103 + A06C 4.311996 6.701179 3.155545 + A07C 3.914233 5.775548 2.158266 + A08N 3.587332 4.989623 1.354524 + A09C 2.821282 8.369411 2.243393 + A10N 1.971906 8.692486 1.507075 + A11N 6.825310 9.800473 4.778064 + A12S 8.348812 9.169124 5.000220 + A13C 7.847784 7.516573 4.736227 + A14C 8.738082 6.429336 4.729194 + A15N 9.482949 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 2.675578 1.747300 + A02C 9.390371 4.118671 1.532541 + A03C 9.900655 5.443821 1.494585 + A04S 11.627033 5.833674 1.688730 + A05C 12.067586 4.589361 2.877122 + A06C 11.553550 3.321729 2.907680 + A07C 11.951313 2.396098 3.904959 + A08N 12.278214 1.610173 4.708701 + A09C 13.044264 4.989961 3.819832 + A10N 13.893640 5.313036 4.556150 + A11N 9.040236 6.421023 1.285161 + A12S 7.516734 5.789674 1.063005 + A13C 8.017762 4.137123 1.326998 + A14C 7.127464 3.049886 1.334031 + A15N 6.382597 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 7.462772 -4.315925 + A02C 17.529625 6.019679 -4.530684 + A03C 18.039909 4.694529 -4.568640 + A04S 19.766287 4.304676 -4.374495 + A05C 20.206840 5.548989 -3.186103 + A06C 19.692804 6.816621 -3.155545 + A07C 20.090567 7.742252 -2.158266 + A08N 20.417468 8.528177 -1.354524 + A09C 21.183518 5.148389 -2.243393 + A10N 22.032894 4.825314 -1.507075 + A11N 17.179490 3.717327 -4.778064 + A12S 15.655988 4.348676 -5.000220 + A13C 16.157016 6.001227 -4.736227 + A14C 15.266718 7.088464 -4.729194 + A15N 14.521851 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 10.842222 -1.747300 + A02C 14.614429 9.399129 -1.532541 + A03C 14.104145 8.073979 -1.494585 + A04S 12.377767 7.684126 -1.688730 + A05C 11.937214 8.928439 -2.877122 + A06C 12.451250 10.196071 -2.907680 + A07C 12.053487 11.121702 -3.904959 + A08N 11.726586 11.907627 -4.708701 + A09C 10.960536 8.527839 -3.819832 + A10N 10.111160 8.204764 -4.556150 + A11N 14.964564 7.096777 -1.285161 + A12S 16.488066 7.728126 -1.063005 + A13C 15.987038 9.380677 -1.326998 + A14C 16.877336 10.467914 -1.334031 + A15N 17.622203 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 6.055028 16.442375 + A02C 2.199068 7.498121 16.657134 + A03C 1.688784 8.823271 16.695090 + A04S -0.037594 9.213124 16.500945 + A05C -0.478147 7.968811 15.312553 + A06C 0.035889 6.701179 15.281995 + A07C -0.361874 5.775548 14.284716 + A08N -0.688775 4.989623 13.480974 + A09C -1.454825 8.369411 14.369843 + A10N -2.304201 8.692486 13.633525 + A11N 2.549203 9.800473 16.904514 + A12S 4.072705 9.169124 17.126670 + A13C 3.571677 7.516573 16.862677 + A14C 4.461975 6.429336 16.855644 + A15N 5.206842 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 2.675578 13.873750 + A02C 5.114264 4.118671 13.658991 + A03C 5.624548 5.443821 13.621035 + A04S 7.350926 5.833674 13.815180 + A05C 7.791479 4.589361 15.003572 + A06C 7.277443 3.321729 15.034130 + A07C 7.675206 2.396098 16.031409 + A08N 8.002107 1.610173 16.835151 + A09C 8.768157 4.989961 15.946282 + A10N 9.617533 5.313036 16.682600 + A11N 4.764129 6.421023 13.411611 + A12S 3.240627 5.789674 13.189455 + A13C 3.741655 4.137123 13.453448 + A14C 2.851357 3.049886 13.460481 + A15N 2.106490 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 7.462772 7.810525 + A02C 13.253518 6.019679 7.595766 + A03C 13.763802 4.694529 7.557810 + A04S 15.490180 4.304677 7.751955 + A05C 15.930733 5.548990 8.940347 + A06C 15.416696 6.816622 8.970905 + A07C 15.814458 7.742253 9.968184 + A08N 16.141359 8.528178 10.771926 + A09C 16.907410 5.148391 9.883058 + A10N 17.756786 4.825316 10.619376 + A11N 12.903384 3.717327 7.348386 + A12S 11.379882 4.348675 7.126230 + A13C 11.880909 6.001226 7.390223 + A14C 10.990610 7.088463 7.397255 + A15N 10.245743 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 10.842222 10.379150 + A02C 10.338321 9.399129 10.593909 + A03C 9.828037 8.073979 10.631865 + A04S 8.101659 7.684127 10.437720 + A05C 7.661106 8.928440 9.249328 + A06C 8.175143 10.196072 9.218770 + A07C 7.777381 11.121703 8.221491 + A08N 7.450480 11.907628 7.417749 + A09C 6.684429 8.527841 8.306617 + A10N 5.835053 8.204766 7.570299 + A11N 10.688455 7.096777 10.841289 + A12S 12.211957 7.728125 11.063445 + A13C 11.710930 9.380676 10.799452 + A14C 12.601229 10.467913 10.792420 + A15N 13.346096 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 12.813928 4.315925 + A02C 6.475175 14.257021 4.530684 + A03C 5.964891 15.582171 4.568640 + A04S 4.238513 15.972024 4.374495 + A05C 3.797960 14.727711 3.186103 + A06C 4.311996 13.460079 3.155545 + A07C 3.914233 12.534448 2.158266 + A08N 3.587332 11.748523 1.354524 + A09C 2.821282 15.128311 2.243393 + A10N 1.971906 15.451386 1.507075 + A11N 6.825310 16.559373 4.778064 + A12S 8.348812 15.928024 5.000220 + A13C 7.847784 14.275473 4.736227 + A14C 8.738082 13.188236 4.729194 + A15N 9.482949 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 9.434478 1.747300 + A02C 9.390371 10.877571 1.532541 + A03C 9.900655 12.202721 1.494585 + A04S 11.627033 12.592574 1.688730 + A05C 12.067586 11.348261 2.877122 + A06C 11.553550 10.080629 2.907680 + A07C 11.951313 9.154998 3.904959 + A08N 12.278214 8.369073 4.708701 + A09C 13.044264 11.748861 3.819832 + A10N 13.893640 12.071936 4.556150 + A11N 9.040236 13.179923 1.285161 + A12S 7.516734 12.548574 1.063005 + A13C 8.017762 10.896023 1.326998 + A14C 7.127464 9.808786 1.334031 + A15N 6.382597 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 14.221672 -4.315925 + A02C 17.529625 12.778579 -4.530684 + A03C 18.039909 11.453429 -4.568640 + A04S 19.766287 11.063576 -4.374495 + A05C 20.206840 12.307889 -3.186103 + A06C 19.692804 13.575521 -3.155545 + A07C 20.090567 14.501152 -2.158266 + A08N 20.417468 15.287077 -1.354524 + A09C 21.183518 11.907289 -2.243393 + A10N 22.032894 11.584214 -1.507075 + A11N 17.179490 10.476227 -4.778064 + A12S 15.655988 11.107576 -5.000220 + A13C 16.157016 12.760127 -4.736227 + A14C 15.266718 13.847364 -4.729194 + A15N 14.521851 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 17.601122 -1.747300 + A02C 14.614429 16.158029 -1.532541 + A03C 14.104145 14.832879 -1.494585 + A04S 12.377767 14.443026 -1.688730 + A05C 11.937214 15.687339 -2.877122 + A06C 12.451250 16.954971 -2.907680 + A07C 12.053487 17.880602 -3.904959 + A08N 11.726586 18.666527 -4.708701 + A09C 10.960536 15.286739 -3.819832 + A10N 10.111160 14.963664 -4.556150 + A11N 14.964564 13.855677 -1.285161 + A12S 16.488066 14.487026 -1.063005 + A13C 15.987038 16.139577 -1.326998 + A14C 16.877336 17.226814 -1.334031 + A15N 17.622203 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 12.813928 16.442375 + A02C 2.199068 14.257021 16.657134 + A03C 1.688784 15.582171 16.695090 + A04S -0.037594 15.972024 16.500945 + A05C -0.478147 14.727711 15.312553 + A06C 0.035889 13.460079 15.281995 + A07C -0.361874 12.534448 14.284716 + A08N -0.688775 11.748523 13.480974 + A09C -1.454825 15.128311 14.369843 + A10N -2.304201 15.451386 13.633525 + A11N 2.549203 16.559373 16.904514 + A12S 4.072705 15.928024 17.126670 + A13C 3.571677 14.275473 16.862677 + A14C 4.461975 13.188236 16.855644 + A15N 5.206842 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 9.434478 13.873750 + A02C 5.114264 10.877571 13.658991 + A03C 5.624548 12.202721 13.621035 + A04S 7.350926 12.592574 13.815180 + A05C 7.791479 11.348261 15.003572 + A06C 7.277443 10.080629 15.034130 + A07C 7.675206 9.154998 16.031409 + A08N 8.002107 8.369073 16.835151 + A09C 8.768157 11.748861 15.946282 + A10N 9.617533 12.071936 16.682600 + A11N 4.764129 13.179923 13.411611 + A12S 3.240627 12.548574 13.189455 + A13C 3.741655 10.896023 13.453448 + A14C 2.851357 9.808786 13.460481 + A15N 2.106490 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 14.221672 7.810525 + A02C 13.253518 12.778579 7.595766 + A03C 13.763802 11.453429 7.557810 + A04S 15.490180 11.063577 7.751955 + A05C 15.930733 12.307890 8.940347 + A06C 15.416696 13.575522 8.970905 + A07C 15.814458 14.501153 9.968184 + A08N 16.141359 15.287078 10.771926 + A09C 16.907410 11.907291 9.883058 + A10N 17.756786 11.584216 10.619376 + A11N 12.903384 10.476227 7.348386 + A12S 11.379882 11.107575 7.126230 + A13C 11.880909 12.760126 7.390223 + A14C 10.990610 13.847363 7.397255 + A15N 10.245743 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 17.601122 10.379150 + A02C 10.338321 16.158029 10.593909 + A03C 9.828037 14.832879 10.631865 + A04S 8.101659 14.443027 10.437720 + A05C 7.661106 15.687340 9.249328 + A06C 8.175143 16.954972 9.218770 + A07C 7.777381 17.880603 8.221491 + A08N 7.450480 18.666528 7.417749 + A09C 6.684429 15.286741 8.306617 + A10N 5.835053 14.963666 7.570299 + A11N 10.688455 13.855677 10.841289 + A12S 12.211957 14.487025 11.063445 + A13C 11.710930 16.139576 10.799452 + A14C 12.601229 17.226813 10.792420 + A15N 13.346096 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 19.572828 4.315925 + A02C 6.475175 21.015921 4.530684 + A03C 5.964891 22.341071 4.568640 + A04S 4.238513 22.730924 4.374495 + A05C 3.797960 21.486611 3.186103 + A06C 4.311996 20.218979 3.155545 + A07C 3.914233 19.293348 2.158266 + A08N 3.587332 18.507423 1.354524 + A09C 2.821282 21.887211 2.243393 + A10N 1.971906 22.210286 1.507075 + A11N 6.825310 23.318273 4.778064 + A12S 8.348812 22.686924 5.000220 + A13C 7.847784 21.034373 4.736227 + A14C 8.738082 19.947136 4.729194 + A15N 9.482949 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 16.193378 1.747300 + A02C 9.390371 17.636471 1.532541 + A03C 9.900655 18.961621 1.494585 + A04S 11.627033 19.351474 1.688730 + A05C 12.067586 18.107161 2.877122 + A06C 11.553550 16.839529 2.907680 + A07C 11.951313 15.913898 3.904959 + A08N 12.278214 15.127973 4.708701 + A09C 13.044264 18.507761 3.819832 + A10N 13.893640 18.830836 4.556150 + A11N 9.040236 19.938823 1.285161 + A12S 7.516734 19.307474 1.063005 + A13C 8.017762 17.654923 1.326998 + A14C 7.127464 16.567686 1.334031 + A15N 6.382597 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 20.980572 -4.315925 + A02C 17.529625 19.537479 -4.530684 + A03C 18.039909 18.212329 -4.568640 + A04S 19.766287 17.822476 -4.374495 + A05C 20.206840 19.066789 -3.186103 + A06C 19.692804 20.334421 -3.155545 + A07C 20.090567 21.260052 -2.158266 + A08N 20.417468 22.045977 -1.354524 + A09C 21.183518 18.666189 -2.243393 + A10N 22.032894 18.343114 -1.507075 + A11N 17.179490 17.235127 -4.778064 + A12S 15.655988 17.866476 -5.000220 + A13C 16.157016 19.519027 -4.736227 + A14C 15.266718 20.606264 -4.729194 + A15N 14.521851 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 24.360022 -1.747300 + A02C 14.614429 22.916929 -1.532541 + A03C 14.104145 21.591779 -1.494585 + A04S 12.377767 21.201926 -1.688730 + A05C 11.937214 22.446239 -2.877122 + A06C 12.451250 23.713871 -2.907680 + A07C 12.053487 24.639502 -3.904959 + A08N 11.726586 25.425427 -4.708701 + A09C 10.960536 22.045639 -3.819832 + A10N 10.111160 21.722564 -4.556150 + A11N 14.964564 20.614577 -1.285161 + A12S 16.488066 21.245926 -1.063005 + A13C 15.987038 22.898477 -1.326998 + A14C 16.877336 23.985714 -1.334031 + A15N 17.622203 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 + PAIRWISE POLARIZATION ENERGY -0.0010314033 + PAIRWISE DISPERSION ENERGY -0.0036105715 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487565 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 19.572828 16.442375 + A02C 2.199068 21.015921 16.657134 + A03C 1.688784 22.341071 16.695090 + A04S -0.037594 22.730924 16.500945 + A05C -0.478147 21.486611 15.312553 + A06C 0.035889 20.218979 15.281995 + A07C -0.361874 19.293348 14.284716 + A08N -0.688775 18.507423 13.480974 + A09C -1.454825 21.887211 14.369843 + A10N -2.304201 22.210286 13.633525 + A11N 2.549203 23.318273 16.904514 + A12S 4.072705 22.686924 17.126670 + A13C 3.571677 21.034373 16.862677 + A14C 4.461975 19.947136 16.855644 + A15N 5.206842 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 16.193378 13.873750 + A02C 5.114264 17.636471 13.658991 + A03C 5.624548 18.961621 13.621035 + A04S 7.350926 19.351474 13.815180 + A05C 7.791479 18.107161 15.003572 + A06C 7.277443 16.839529 15.034130 + A07C 7.675206 15.913898 16.031409 + A08N 8.002107 15.127973 16.835151 + A09C 8.768157 18.507761 15.946282 + A10N 9.617533 18.830836 16.682600 + A11N 4.764129 19.938823 13.411611 + A12S 3.240627 19.307474 13.189455 + A13C 3.741655 17.654923 13.453448 + A14C 2.851357 16.567686 13.460481 + A15N 2.106490 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 20.980572 7.810525 + A02C 13.253518 19.537479 7.595766 + A03C 13.763802 18.212329 7.557810 + A04S 15.490180 17.822477 7.751955 + A05C 15.930733 19.066790 8.940347 + A06C 15.416696 20.334422 8.970905 + A07C 15.814458 21.260053 9.968184 + A08N 16.141359 22.045978 10.771926 + A09C 16.907410 18.666191 9.883058 + A10N 17.756786 18.343116 10.619376 + A11N 12.903384 17.235127 7.348386 + A12S 11.379882 17.866475 7.126230 + A13C 11.880909 19.519026 7.390223 + A14C 10.990610 20.606263 7.397255 + A15N 10.245743 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 24.360022 10.379150 + A02C 10.338321 22.916929 10.593909 + A03C 9.828037 21.591779 10.631865 + A04S 8.101659 21.201927 10.437720 + A05C 7.661106 22.446240 9.249328 + A06C 8.175143 23.713872 9.218770 + A07C 7.777381 24.639503 8.221491 + A08N 7.450480 25.425428 7.417749 + A09C 6.684429 22.045641 8.306617 + A10N 5.835053 21.722566 7.570299 + A11N 10.688455 20.614577 10.841289 + A12S 12.211957 21.245925 11.063445 + A13C 11.710930 22.898476 10.799452 + A14C 12.601229 23.985713 10.792420 + A15N 13.346096 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0314930783 + LATTICE POLARIZATION ENERGY -0.0042380789 + LATTICE DISPERSION ENERGY -0.0468152806 + LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0771695994 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/symm_2pw.out.y b/tests/symm_2pw.out.y new file mode 100644 index 00000000..5ea8495f --- /dev/null +++ b/tests/symm_2pw.out.y @@ -0,0 +1,4874 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:37 2025 + +SIMULATION SETTINGS + +run_type sp +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry true +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01S -6.509027 -0.703872 4.315925 +A02C -5.527225 0.739221 4.530684 +A03C -6.037509 2.064371 4.568640 +A04S -7.763887 2.454224 4.374495 +A05C -8.204440 1.209911 3.186103 +A06C -7.690404 -0.057721 3.155545 +A07C -8.088167 -0.983352 2.158266 +A08N -8.415068 -1.769277 1.354524 +A09C -9.181118 1.610511 2.243393 +A10N -10.030494 1.933586 1.507075 +A11N -5.177090 3.041573 4.778064 +A12S -3.653588 2.410224 5.000220 +A13C -4.154616 0.757673 4.736227 +A14C -3.264318 -0.329564 4.729194 +A15N -2.519451 -1.230593 4.697544 +A01S -1.630227 -4.083322 1.747300 +A02C -2.612029 -2.640229 1.532541 +A03C -2.101745 -1.315079 1.494585 +A04S -0.375367 -0.925226 1.688730 +A05C 0.065186 -2.169539 2.877122 +A06C -0.448850 -3.437171 2.907680 +A07C -0.051087 -4.362802 3.904959 +A08N 0.275814 -5.148727 4.708701 +A09C 1.041864 -1.768939 3.819832 +A10N 1.891240 -1.445864 4.556150 +A11N -2.962164 -0.337877 1.285161 +A12S -4.485666 -0.969226 1.063005 +A13C -3.984638 -2.621777 1.326998 +A14C -4.874936 -3.709014 1.334031 +A15N -5.619803 -4.610043 1.365681 +A01S 6.509027 0.703872 -4.315925 +A02C 5.527225 -0.739221 -4.530684 +A03C 6.037509 -2.064371 -4.568640 +A04S 7.763887 -2.454224 -4.374495 +A05C 8.204440 -1.209911 -3.186103 +A06C 7.690404 0.057721 -3.155545 +A07C 8.088167 0.983352 -2.158266 +A08N 8.415068 1.769277 -1.354524 +A09C 9.181118 -1.610511 -2.243393 +A10N 10.030494 -1.933586 -1.507075 +A11N 5.177090 -3.041573 -4.778064 +A12S 3.653588 -2.410224 -5.000220 +A13C 4.154616 -0.757673 -4.736227 +A14C 3.264318 0.329564 -4.729194 +A15N 2.519451 1.230593 -4.697544 +A01S 1.630227 4.083322 -1.747300 +A02C 2.612029 2.640229 -1.532541 +A03C 2.101745 1.315079 -1.494585 +A04S 0.375367 0.925226 -1.688730 +A05C -0.065186 2.169539 -2.877122 +A06C 0.448850 3.437171 -2.907680 +A07C 0.051087 4.362802 -3.904959 +A08N -0.275814 5.148727 -4.708701 +A09C -1.041864 1.768939 -3.819832 +A10N -1.891240 1.445864 -4.556150 +A11N 2.962164 0.337877 -1.285161 +A12S 4.485666 0.969226 -1.063005 +A13C 3.984638 2.621777 -1.326998 +A14C 4.874936 3.709014 -1.334031 +A15N 5.619803 4.610043 -1.365681 +A01S -10.785134 -0.703872 16.442375 +A02C -9.803332 0.739221 16.657134 +A03C -10.313616 2.064371 16.695090 +A04S -12.039994 2.454224 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19.066790 8.940347 +A06C 15.416696 20.334422 8.970905 +A07C 15.814458 21.260053 9.968184 +A08N 16.141359 22.045978 10.771926 +A09C 16.907410 18.666191 9.883058 +A10N 17.756786 18.343116 10.619376 +A11N 12.903384 17.235127 7.348386 +A12S 11.379882 17.866475 7.126230 +A13C 11.880909 19.519026 7.390223 +A14C 10.990610 20.606263 7.397255 +A15N 10.245743 21.507291 7.428905 +A01S 9.356520 24.360022 10.379150 +A02C 10.338321 22.916929 10.593909 +A03C 9.828037 21.591779 10.631865 +A04S 8.101659 21.201927 10.437720 +A05C 7.661106 22.446240 9.249328 +A06C 8.175143 23.713872 9.218770 +A07C 7.777381 24.639503 8.221491 +A08N 7.450480 25.425428 7.417749 +A09C 6.684429 22.045641 8.306617 +A10N 5.835053 21.722566 7.570299 +A11N 10.688455 20.614577 10.841289 +A12S 12.211957 21.245925 11.063445 +A13C 11.710930 22.898476 10.799452 +A14C 12.601229 23.985713 10.792420 +A15N 13.346096 24.886741 10.760770 + + + IND DIPOLES NORM: 0.022844 + IND DIPOLES NORM: 0.004631 + IND DIPOLES NORM: 0.001148 + IND DIPOLES NORM: 0.000319 + IND DIPOLES NORM: 0.000090 + IND DIPOLES NORM: 0.000033 + IND DIPOLES NORM: 0.000010 + IND DIPOLES NORM: 0.000004 + IND DIPOLES NORM: 0.000001 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + IND DIPOLES NORM: 0.000000 + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 -4.083322 1.747300 + A02C -2.612029 -2.640229 1.532541 + A03C -2.101745 -1.315079 1.494585 + A04S -0.375367 -0.925226 1.688730 + A05C 0.065186 -2.169539 2.877122 + A06C -0.448850 -3.437171 2.907680 + A07C -0.051087 -4.362802 3.904959 + A08N 0.275814 -5.148727 4.708701 + A09C 1.041864 -1.768939 3.819832 + A10N 1.891240 -1.445864 4.556150 + A11N -2.962164 -0.337877 1.285161 + A12S -4.485666 -0.969226 1.063005 + A13C -3.984638 -2.621777 1.326998 + A14C -4.874936 -3.709014 1.334031 + A15N -5.619803 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 0.703872 -4.315925 + A02C 5.527225 -0.739221 -4.530684 + A03C 6.037509 -2.064371 -4.568640 + A04S 7.763887 -2.454224 -4.374495 + A05C 8.204440 -1.209911 -3.186103 + A06C 7.690404 0.057721 -3.155545 + A07C 8.088167 0.983352 -2.158266 + A08N 8.415068 1.769277 -1.354524 + A09C 9.181118 -1.610511 -2.243393 + A10N 10.030494 -1.933586 -1.507075 + A11N 5.177090 -3.041573 -4.778064 + A12S 3.653588 -2.410224 -5.000220 + A13C 4.154616 -0.757673 -4.736227 + A14C 3.264318 0.329564 -4.729194 + A15N 2.519451 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 + PAIRWISE POLARIZATION ENERGY -0.0000179945 + PAIRWISE DISPERSION ENERGY -0.0000258013 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0001957633 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 4.083322 -1.747300 + A02C 2.612029 2.640229 -1.532541 + A03C 2.101745 1.315079 -1.494585 + A04S 0.375367 0.925226 -1.688730 + A05C -0.065186 2.169539 -2.877122 + A06C 0.448850 3.437171 -2.907680 + A07C 0.051087 4.362802 -3.904959 + A08N -0.275814 5.148727 -4.708701 + A09C -1.041864 1.768939 -3.819832 + A10N -1.891240 1.445864 -4.556150 + A11N 2.962164 0.337877 -1.285161 + A12S 4.485666 0.969226 -1.063005 + A13C 3.984638 2.621777 -1.326998 + A14C 4.874936 3.709014 -1.334031 + A15N 5.619803 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064007 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068511 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 -0.703872 16.442375 + A02C -9.803332 0.739221 16.657134 + A03C -10.313616 2.064371 16.695090 + A04S -12.039994 2.454224 16.500945 + A05C -12.480547 1.209911 15.312553 + A06C -11.966511 -0.057721 15.281995 + A07C -12.364274 -0.983352 14.284716 + A08N -12.691175 -1.769277 13.480974 + A09C -13.457225 1.610511 14.369843 + A10N -14.306601 1.933586 13.633525 + A11N -9.453197 3.041573 16.904514 + A12S -7.929695 2.410224 17.126670 + A13C -8.430723 0.757673 16.862677 + A14C -7.540425 -0.329564 16.855644 + A15N -6.795558 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 -4.083322 13.873750 + A02C -6.888136 -2.640229 13.658991 + A03C -6.377852 -1.315079 13.621035 + A04S -4.651474 -0.925226 13.815180 + A05C -4.210921 -2.169539 15.003572 + A06C -4.724957 -3.437171 15.034130 + A07C -4.327194 -4.362802 16.031409 + A08N -4.000293 -5.148727 16.835151 + A09C -3.234243 -1.768939 15.946282 + A10N -2.384867 -1.445864 16.682600 + A11N -7.238271 -0.337877 13.411611 + A12S -8.761773 -0.969226 13.189455 + A13C -8.260745 -2.621777 13.453448 + A14C -9.151043 -3.709014 13.460481 + A15N -9.895910 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 0.703872 7.810525 + A02C 1.251118 -0.739221 7.595766 + A03C 1.761402 -2.064371 7.557810 + A04S 3.487780 -2.454223 7.751955 + A05C 3.928333 -1.209910 8.940347 + A06C 3.414296 0.057722 8.970905 + A07C 3.812058 0.983353 9.968184 + A08N 4.138959 1.769278 10.771926 + A09C 4.905010 -1.610509 9.883058 + A10N 5.754386 -1.933584 10.619376 + A11N 0.900984 -3.041573 7.348386 + A12S -0.622518 -2.410225 7.126230 + A13C -0.121491 -0.757674 7.390223 + A14C -1.011790 0.329563 7.397255 + A15N -1.756657 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 4.083322 10.379150 + A02C -1.664079 2.640229 10.593909 + A03C -2.174363 1.315079 10.631865 + A04S -3.900741 0.925227 10.437720 + A05C -4.341294 2.169540 9.249328 + A06C -3.827257 3.437172 9.218770 + A07C -4.225019 4.362803 8.221491 + A08N -4.551920 5.148728 7.417749 + A09C -5.317971 1.768941 8.306617 + A10N -6.167347 1.445866 7.570299 + A11N -1.313945 0.337877 10.841289 + A12S 0.209557 0.969225 11.063445 + A13C -0.291470 2.621776 10.799452 + A14C 0.598829 3.709013 10.792420 + A15N 1.343696 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 + PAIRWISE POLARIZATION ENERGY -0.0006619368 + PAIRWISE DISPERSION ENERGY -0.0102862849 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382206 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 6.055028 4.315925 + A02C -5.527225 7.498121 4.530684 + A03C -6.037509 8.823271 4.568640 + A04S -7.763887 9.213124 4.374495 + A05C -8.204440 7.968811 3.186103 + A06C -7.690404 6.701179 3.155545 + A07C -8.088167 5.775548 2.158266 + A08N -8.415068 4.989623 1.354524 + A09C -9.181118 8.369411 2.243393 + A10N -10.030494 8.692486 1.507075 + A11N -5.177090 9.800473 4.778064 + A12S -3.653588 9.169124 5.000220 + A13C -4.154616 7.516573 4.736227 + A14C -3.264318 6.429336 4.729194 + A15N -2.519451 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 2.675578 1.747300 + A02C -2.612029 4.118671 1.532541 + A03C -2.101745 5.443821 1.494585 + A04S -0.375367 5.833674 1.688730 + A05C 0.065186 4.589361 2.877122 + A06C -0.448850 3.321729 2.907680 + A07C -0.051087 2.396098 3.904959 + A08N 0.275814 1.610173 4.708701 + A09C 1.041864 4.989961 3.819832 + A10N 1.891240 5.313036 4.556150 + A11N -2.962164 6.421023 1.285161 + A12S -4.485666 5.789674 1.063005 + A13C -3.984638 4.137123 1.326998 + A14C -4.874936 3.049886 1.334031 + A15N -5.619803 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 7.462772 -4.315925 + A02C 5.527225 6.019679 -4.530684 + A03C 6.037509 4.694529 -4.568640 + A04S 7.763887 4.304676 -4.374495 + A05C 8.204440 5.548989 -3.186103 + A06C 7.690404 6.816621 -3.155545 + A07C 8.088167 7.742252 -2.158266 + A08N 8.415068 8.528177 -1.354524 + A09C 9.181118 5.148389 -2.243393 + A10N 10.030494 4.825314 -1.507075 + A11N 5.177090 3.717327 -4.778064 + A12S 3.653588 4.348676 -5.000220 + A13C 4.154616 6.001227 -4.736227 + A14C 3.264318 7.088464 -4.729194 + A15N 2.519451 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 + PAIRWISE POLARIZATION ENERGY -0.0000012778 + PAIRWISE DISPERSION ENERGY -0.0000182021 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000439388 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 10.842222 -1.747300 + A02C 2.612029 9.399129 -1.532541 + A03C 2.101745 8.073979 -1.494585 + A04S 0.375367 7.684126 -1.688730 + A05C -0.065186 8.928439 -2.877122 + A06C 0.448850 10.196071 -2.907680 + A07C 0.051087 11.121702 -3.904959 + A08N -0.275814 11.907627 -4.708701 + A09C -1.041864 8.527839 -3.819832 + A10N -1.891240 8.204764 -4.556150 + A11N 2.962164 7.096777 -1.285161 + A12S 4.485666 7.728126 -1.063005 + A13C 3.984638 9.380677 -1.326998 + A14C 4.874936 10.467914 -1.334031 + A15N 5.619803 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 6.055028 16.442375 + A02C -9.803332 7.498121 16.657134 + A03C -10.313616 8.823271 16.695090 + A04S -12.039994 9.213124 16.500945 + A05C -12.480547 7.968811 15.312553 + A06C -11.966511 6.701179 15.281995 + A07C -12.364274 5.775548 14.284716 + A08N -12.691175 4.989623 13.480974 + A09C -13.457225 8.369411 14.369843 + A10N -14.306601 8.692486 13.633525 + A11N -9.453197 9.800473 16.904514 + A12S -7.929695 9.169124 17.126670 + A13C -8.430723 7.516573 16.862677 + A14C -7.540425 6.429336 16.855644 + A15N -6.795558 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 2.675578 13.873750 + A02C -6.888136 4.118671 13.658991 + A03C -6.377852 5.443821 13.621035 + A04S -4.651474 5.833674 13.815180 + A05C -4.210921 4.589361 15.003572 + A06C -4.724957 3.321729 15.034130 + A07C -4.327194 2.396098 16.031409 + A08N -4.000293 1.610173 16.835151 + A09C -3.234243 4.989961 15.946282 + A10N -2.384867 5.313036 16.682600 + A11N -7.238271 6.421023 13.411611 + A12S -8.761773 5.789674 13.189455 + A13C -8.260745 4.137123 13.453448 + A14C -9.151043 3.049886 13.460481 + A15N -9.895910 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 7.462772 7.810525 + A02C 1.251118 6.019679 7.595766 + A03C 1.761402 4.694529 7.557810 + A04S 3.487780 4.304677 7.751955 + A05C 3.928333 5.548990 8.940347 + A06C 3.414296 6.816622 8.970905 + A07C 3.812058 7.742253 9.968184 + A08N 4.138959 8.528178 10.771926 + A09C 4.905010 5.148391 9.883058 + A10N 5.754386 4.825316 10.619376 + A11N 0.900984 3.717327 7.348386 + A12S -0.622518 4.348675 7.126230 + A13C -0.121491 6.001226 7.390223 + A14C -1.011790 7.088463 7.397255 + A15N -1.756657 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 10.842222 10.379150 + A02C -1.664079 9.399129 10.593909 + A03C -2.174363 8.073979 10.631865 + A04S -3.900741 7.684127 10.437720 + A05C -4.341294 8.928440 9.249328 + A06C -3.827257 10.196072 9.218770 + A07C -4.225019 11.121703 8.221491 + A08N -4.551920 11.907628 7.417749 + A09C -5.317971 8.527841 8.306617 + A10N -6.167347 8.204766 7.570299 + A11N -1.313945 7.096777 10.841289 + A12S 0.209557 7.728125 11.063445 + A13C -0.291470 9.380676 10.799452 + A14C 0.598829 10.467913 10.792420 + A15N 1.343696 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 12.813928 4.315925 + A02C -5.527225 14.257021 4.530684 + A03C -6.037509 15.582171 4.568640 + A04S -7.763887 15.972024 4.374495 + A05C -8.204440 14.727711 3.186103 + A06C -7.690404 13.460079 3.155545 + A07C -8.088167 12.534448 2.158266 + A08N -8.415068 11.748523 1.354524 + A09C -9.181118 15.128311 2.243393 + A10N -10.030494 15.451386 1.507075 + A11N -5.177090 16.559373 4.778064 + A12S -3.653588 15.928024 5.000220 + A13C -4.154616 14.275473 4.736227 + A14C -3.264318 13.188236 4.729194 + A15N -2.519451 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 9.434478 1.747300 + A02C -2.612029 10.877571 1.532541 + A03C -2.101745 12.202721 1.494585 + A04S -0.375367 12.592574 1.688730 + A05C 0.065186 11.348261 2.877122 + A06C -0.448850 10.080629 2.907680 + A07C -0.051087 9.154998 3.904959 + A08N 0.275814 8.369073 4.708701 + A09C 1.041864 11.748861 3.819832 + A10N 1.891240 12.071936 4.556150 + A11N -2.962164 13.179923 1.285161 + A12S -4.485666 12.548574 1.063005 + A13C -3.984638 10.896023 1.326998 + A14C -4.874936 9.808786 1.334031 + A15N -5.619803 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 14.221672 -4.315925 + A02C 5.527225 12.778579 -4.530684 + A03C 6.037509 11.453429 -4.568640 + A04S 7.763887 11.063576 -4.374495 + A05C 8.204440 12.307889 -3.186103 + A06C 7.690404 13.575521 -3.155545 + A07C 8.088167 14.501152 -2.158266 + A08N 8.415068 15.287077 -1.354524 + A09C 9.181118 11.907289 -2.243393 + A10N 10.030494 11.584214 -1.507075 + A11N 5.177090 10.476227 -4.778064 + A12S 3.653588 11.107576 -5.000220 + A13C 4.154616 12.760127 -4.736227 + A14C 3.264318 13.847364 -4.729194 + A15N 2.519451 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 17.601122 -1.747300 + A02C 2.612029 16.158029 -1.532541 + A03C 2.101745 14.832879 -1.494585 + A04S 0.375367 14.443026 -1.688730 + A05C -0.065186 15.687339 -2.877122 + A06C 0.448850 16.954971 -2.907680 + A07C 0.051087 17.880602 -3.904959 + A08N -0.275814 18.666527 -4.708701 + A09C -1.041864 15.286739 -3.819832 + A10N -1.891240 14.963664 -4.556150 + A11N 2.962164 13.855677 -1.285161 + A12S 4.485666 14.487026 -1.063005 + A13C 3.984638 16.139577 -1.326998 + A14C 4.874936 17.226814 -1.334031 + A15N 5.619803 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 12.813928 16.442375 + A02C -9.803332 14.257021 16.657134 + A03C -10.313616 15.582171 16.695090 + A04S -12.039994 15.972024 16.500945 + A05C -12.480547 14.727711 15.312553 + A06C -11.966511 13.460079 15.281995 + A07C -12.364274 12.534448 14.284716 + A08N -12.691175 11.748523 13.480974 + A09C -13.457225 15.128311 14.369843 + A10N -14.306601 15.451386 13.633525 + A11N -9.453197 16.559373 16.904514 + A12S -7.929695 15.928024 17.126670 + A13C -8.430723 14.275473 16.862677 + A14C -7.540425 13.188236 16.855644 + A15N -6.795558 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 9.434478 13.873750 + A02C -6.888136 10.877571 13.658991 + A03C -6.377852 12.202721 13.621035 + A04S -4.651474 12.592574 13.815180 + A05C -4.210921 11.348261 15.003572 + A06C -4.724957 10.080629 15.034130 + A07C -4.327194 9.154998 16.031409 + A08N -4.000293 8.369073 16.835151 + A09C -3.234243 11.748861 15.946282 + A10N -2.384867 12.071936 16.682600 + A11N -7.238271 13.179923 13.411611 + A12S -8.761773 12.548574 13.189455 + A13C -8.260745 10.896023 13.453448 + A14C -9.151043 9.808786 13.460481 + A15N -9.895910 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 14.221672 7.810525 + A02C 1.251118 12.778579 7.595766 + A03C 1.761402 11.453429 7.557810 + A04S 3.487780 11.063577 7.751955 + A05C 3.928333 12.307890 8.940347 + A06C 3.414296 13.575522 8.970905 + A07C 3.812058 14.501153 9.968184 + A08N 4.138959 15.287078 10.771926 + A09C 4.905010 11.907291 9.883058 + A10N 5.754386 11.584216 10.619376 + A11N 0.900984 10.476227 7.348386 + A12S -0.622518 11.107575 7.126230 + A13C -0.121491 12.760126 7.390223 + A14C -1.011790 13.847363 7.397255 + A15N -1.756657 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 17.601122 10.379150 + A02C -1.664079 16.158029 10.593909 + A03C -2.174363 14.832879 10.631865 + A04S -3.900741 14.443027 10.437720 + A05C -4.341294 15.687340 9.249328 + A06C -3.827257 16.954972 9.218770 + A07C -4.225019 17.880603 8.221491 + A08N -4.551920 18.666528 7.417749 + A09C -5.317971 15.286741 8.306617 + A10N -6.167347 14.963666 7.570299 + A11N -1.313945 13.855677 10.841289 + A12S 0.209557 14.487025 11.063445 + A13C -0.291470 16.139576 10.799452 + A14C 0.598829 17.226813 10.792420 + A15N 1.343696 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 19.572828 4.315925 + A02C -5.527225 21.015921 4.530684 + A03C -6.037509 22.341071 4.568640 + A04S -7.763887 22.730924 4.374495 + A05C -8.204440 21.486611 3.186103 + A06C -7.690404 20.218979 3.155545 + A07C -8.088167 19.293348 2.158266 + A08N -8.415068 18.507423 1.354524 + A09C -9.181118 21.887211 2.243393 + A10N -10.030494 22.210286 1.507075 + A11N -5.177090 23.318273 4.778064 + A12S -3.653588 22.686924 5.000220 + A13C -4.154616 21.034373 4.736227 + A14C -3.264318 19.947136 4.729194 + A15N -2.519451 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 16.193378 1.747300 + A02C -2.612029 17.636471 1.532541 + A03C -2.101745 18.961621 1.494585 + A04S -0.375367 19.351474 1.688730 + A05C 0.065186 18.107161 2.877122 + A06C -0.448850 16.839529 2.907680 + A07C -0.051087 15.913898 3.904959 + A08N 0.275814 15.127973 4.708701 + A09C 1.041864 18.507761 3.819832 + A10N 1.891240 18.830836 4.556150 + A11N -2.962164 19.938823 1.285161 + A12S -4.485666 19.307474 1.063005 + A13C -3.984638 17.654923 1.326998 + A14C -4.874936 16.567686 1.334031 + A15N -5.619803 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 20.980572 -4.315925 + A02C 5.527225 19.537479 -4.530684 + A03C 6.037509 18.212329 -4.568640 + A04S 7.763887 17.822476 -4.374495 + A05C 8.204440 19.066789 -3.186103 + A06C 7.690404 20.334421 -3.155545 + A07C 8.088167 21.260052 -2.158266 + A08N 8.415068 22.045977 -1.354524 + A09C 9.181118 18.666189 -2.243393 + A10N 10.030494 18.343114 -1.507075 + A11N 5.177090 17.235127 -4.778064 + A12S 3.653588 17.866476 -5.000220 + A13C 4.154616 19.519027 -4.736227 + A14C 3.264318 20.606264 -4.729194 + A15N 2.519451 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 + PAIRWISE POLARIZATION ENERGY -0.0000052238 + PAIRWISE DISPERSION ENERGY -0.0000119700 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000730222 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 24.360022 -1.747300 + A02C 2.612029 22.916929 -1.532541 + A03C 2.101745 21.591779 -1.494585 + A04S 0.375367 21.201926 -1.688730 + A05C -0.065186 22.446239 -2.877122 + A06C 0.448850 23.713871 -2.907680 + A07C 0.051087 24.639502 -3.904959 + A08N -0.275814 25.425427 -4.708701 + A09C -1.041864 22.045639 -3.819832 + A10N -1.891240 21.722564 -4.556150 + A11N 2.962164 20.614577 -1.285161 + A12S 4.485666 21.245926 -1.063005 + A13C 3.984638 22.898477 -1.326998 + A14C 4.874936 23.985714 -1.334031 + A15N 5.619803 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 19.572828 16.442375 + A02C -9.803332 21.015921 16.657134 + A03C -10.313616 22.341071 16.695090 + A04S -12.039994 22.730924 16.500945 + A05C -12.480547 21.486611 15.312553 + A06C -11.966511 20.218979 15.281995 + A07C -12.364274 19.293348 14.284716 + A08N -12.691175 18.507423 13.480974 + A09C -13.457225 21.887211 14.369843 + A10N -14.306601 22.210286 13.633525 + A11N -9.453197 23.318273 16.904514 + A12S -7.929695 22.686924 17.126670 + A13C -8.430723 21.034373 16.862677 + A14C -7.540425 19.947136 16.855644 + A15N -6.795558 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 16.193378 13.873750 + A02C -6.888136 17.636471 13.658991 + A03C -6.377852 18.961621 13.621035 + A04S -4.651474 19.351474 13.815180 + A05C -4.210921 18.107161 15.003572 + A06C -4.724957 16.839529 15.034130 + A07C -4.327194 15.913898 16.031409 + A08N -4.000293 15.127973 16.835151 + A09C -3.234243 18.507761 15.946282 + A10N -2.384867 18.830836 16.682600 + A11N -7.238271 19.938823 13.411611 + A12S -8.761773 19.307474 13.189455 + A13C -8.260745 17.654923 13.453448 + A14C -9.151043 16.567686 13.460481 + A15N -9.895910 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 20.980572 7.810525 + A02C 1.251118 19.537479 7.595766 + A03C 1.761402 18.212329 7.557810 + A04S 3.487780 17.822477 7.751955 + A05C 3.928333 19.066790 8.940347 + A06C 3.414296 20.334422 8.970905 + A07C 3.812058 21.260053 9.968184 + A08N 4.138959 22.045978 10.771926 + A09C 4.905010 18.666191 9.883058 + A10N 5.754386 18.343116 10.619376 + A11N 0.900984 17.235127 7.348386 + A12S -0.622518 17.866475 7.126230 + A13C -0.121491 19.519026 7.390223 + A14C -1.011790 20.606263 7.397255 + A15N -1.756657 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 24.360022 10.379150 + A02C -1.664079 22.916929 10.593909 + A03C -2.174363 21.591779 10.631865 + A04S -3.900741 21.201927 10.437720 + A05C -4.341294 22.446240 9.249328 + A06C -3.827257 23.713872 9.218770 + A07C -4.225019 24.639503 8.221491 + A08N -4.551920 25.425428 7.417749 + A09C -5.317971 22.045641 8.306617 + A10N -6.167347 21.722566 7.570299 + A11N -1.313945 20.614577 10.841289 + A12S 0.209557 21.245925 11.063445 + A13C -0.291470 22.898476 10.799452 + A14C 0.598829 23.985713 10.792420 + A15N 1.343696 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 + PAIRWISE POLARIZATION ENERGY -0.0010313923 + PAIRWISE DISPERSION ENERGY -0.0036105593 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487114 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 -0.703872 4.315925 + A02C 6.475175 0.739221 4.530684 + A03C 5.964891 2.064371 4.568640 + A04S 4.238513 2.454224 4.374495 + A05C 3.797960 1.209911 3.186103 + A06C 4.311996 -0.057721 3.155545 + A07C 3.914233 -0.983352 2.158266 + A08N 3.587332 -1.769277 1.354524 + A09C 2.821282 1.610511 2.243393 + A10N 1.971906 1.933586 1.507075 + A11N 6.825310 3.041573 4.778064 + A12S 8.348812 2.410224 5.000220 + A13C 7.847784 0.757673 4.736227 + A14C 8.738082 -0.329564 4.729194 + A15N 9.482949 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 -4.083322 1.747300 + A02C 9.390371 -2.640229 1.532541 + A03C 9.900655 -1.315079 1.494585 + A04S 11.627033 -0.925226 1.688730 + A05C 12.067586 -2.169539 2.877122 + A06C 11.553550 -3.437171 2.907680 + A07C 11.951313 -4.362802 3.904959 + A08N 12.278214 -5.148727 4.708701 + A09C 13.044264 -1.768939 3.819832 + A10N 13.893640 -1.445864 4.556150 + A11N 9.040236 -0.337877 1.285161 + A12S 7.516734 -0.969226 1.063005 + A13C 8.017762 -2.621777 1.326998 + A14C 7.127464 -3.709014 1.334031 + A15N 6.382597 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 0.703872 -4.315925 + A02C 17.529625 -0.739221 -4.530684 + A03C 18.039909 -2.064371 -4.568640 + A04S 19.766287 -2.454224 -4.374495 + A05C 20.206840 -1.209911 -3.186103 + A06C 19.692804 0.057721 -3.155545 + A07C 20.090567 0.983352 -2.158266 + A08N 20.417468 1.769277 -1.354524 + A09C 21.183518 -1.610511 -2.243393 + A10N 22.032894 -1.933586 -1.507075 + A11N 17.179490 -3.041573 -4.778064 + A12S 15.655988 -2.410224 -5.000220 + A13C 16.157016 -0.757673 -4.736227 + A14C 15.266718 0.329564 -4.729194 + A15N 14.521851 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 4.083322 -1.747300 + A02C 14.614429 2.640229 -1.532541 + A03C 14.104145 1.315079 -1.494585 + A04S 12.377767 0.925226 -1.688730 + A05C 11.937214 2.169539 -2.877122 + A06C 12.451250 3.437171 -2.907680 + A07C 12.053487 4.362802 -3.904959 + A08N 11.726586 5.148727 -4.708701 + A09C 10.960536 1.768939 -3.819832 + A10N 10.111160 1.445864 -4.556150 + A11N 14.964564 0.337877 -1.285161 + A12S 16.488066 0.969226 -1.063005 + A13C 15.987038 2.621777 -1.326998 + A14C 16.877336 3.709014 -1.334031 + A15N 17.622203 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 + PAIRWISE POLARIZATION ENERGY -0.0006619356 + PAIRWISE DISPERSION ENERGY -0.0102862817 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382180 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 -0.703872 16.442375 + A02C 2.199068 0.739221 16.657134 + A03C 1.688784 2.064371 16.695090 + A04S -0.037594 2.454224 16.500945 + A05C -0.478147 1.209911 15.312553 + A06C 0.035889 -0.057721 15.281995 + A07C -0.361874 -0.983352 14.284716 + A08N -0.688775 -1.769277 13.480974 + A09C -1.454825 1.610511 14.369843 + A10N -2.304201 1.933586 13.633525 + A11N 2.549203 3.041573 16.904514 + A12S 4.072705 2.410224 17.126670 + A13C 3.571677 0.757673 16.862677 + A14C 4.461975 -0.329564 16.855644 + A15N 5.206842 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 -4.083322 13.873750 + A02C 5.114264 -2.640229 13.658991 + A03C 5.624548 -1.315079 13.621035 + A04S 7.350926 -0.925226 13.815180 + A05C 7.791479 -2.169539 15.003572 + A06C 7.277443 -3.437171 15.034130 + A07C 7.675206 -4.362802 16.031409 + A08N 8.002107 -5.148727 16.835151 + A09C 8.768157 -1.768939 15.946282 + A10N 9.617533 -1.445864 16.682600 + A11N 4.764129 -0.337877 13.411611 + A12S 3.240627 -0.969226 13.189455 + A13C 3.741655 -2.621777 13.453448 + A14C 2.851357 -3.709014 13.460481 + A15N 2.106490 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 0.703872 7.810525 + A02C 13.253518 -0.739221 7.595766 + A03C 13.763802 -2.064371 7.557810 + A04S 15.490180 -2.454223 7.751955 + A05C 15.930733 -1.209910 8.940347 + A06C 15.416696 0.057722 8.970905 + A07C 15.814458 0.983353 9.968184 + A08N 16.141359 1.769278 10.771926 + A09C 16.907410 -1.610509 9.883058 + A10N 17.756786 -1.933584 10.619376 + A11N 12.903384 -3.041573 7.348386 + A12S 11.379882 -2.410225 7.126230 + A13C 11.880909 -0.757674 7.390223 + A14C 10.990610 0.329563 7.397255 + A15N 10.245743 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 4.083322 10.379150 + A02C 10.338321 2.640229 10.593909 + A03C 9.828037 1.315079 10.631865 + A04S 8.101659 0.925227 10.437720 + A05C 7.661106 2.169540 9.249328 + A06C 8.175143 3.437172 9.218770 + A07C 7.777381 4.362803 8.221491 + A08N 7.450480 5.148728 7.417749 + A09C 6.684429 1.768941 8.306617 + A10N 5.835053 1.445866 7.570299 + A11N 10.688455 0.337877 10.841289 + A12S 12.211957 0.969225 11.063445 + A13C 11.710930 2.621776 10.799452 + A14C 12.601229 3.709013 10.792420 + A15N 13.346096 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064008 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068512 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 6.055028 4.315925 + A02C 6.475175 7.498121 4.530684 + A03C 5.964891 8.823271 4.568640 + A04S 4.238513 9.213124 4.374495 + A05C 3.797960 7.968811 3.186103 + A06C 4.311996 6.701179 3.155545 + A07C 3.914233 5.775548 2.158266 + A08N 3.587332 4.989623 1.354524 + A09C 2.821282 8.369411 2.243393 + A10N 1.971906 8.692486 1.507075 + A11N 6.825310 9.800473 4.778064 + A12S 8.348812 9.169124 5.000220 + A13C 7.847784 7.516573 4.736227 + A14C 8.738082 6.429336 4.729194 + A15N 9.482949 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 2.675578 1.747300 + A02C 9.390371 4.118671 1.532541 + A03C 9.900655 5.443821 1.494585 + A04S 11.627033 5.833674 1.688730 + A05C 12.067586 4.589361 2.877122 + A06C 11.553550 3.321729 2.907680 + A07C 11.951313 2.396098 3.904959 + A08N 12.278214 1.610173 4.708701 + A09C 13.044264 4.989961 3.819832 + A10N 13.893640 5.313036 4.556150 + A11N 9.040236 6.421023 1.285161 + A12S 7.516734 5.789674 1.063005 + A13C 8.017762 4.137123 1.326998 + A14C 7.127464 3.049886 1.334031 + A15N 6.382597 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 7.462772 -4.315925 + A02C 17.529625 6.019679 -4.530684 + A03C 18.039909 4.694529 -4.568640 + A04S 19.766287 4.304676 -4.374495 + A05C 20.206840 5.548989 -3.186103 + A06C 19.692804 6.816621 -3.155545 + A07C 20.090567 7.742252 -2.158266 + A08N 20.417468 8.528177 -1.354524 + A09C 21.183518 5.148389 -2.243393 + A10N 22.032894 4.825314 -1.507075 + A11N 17.179490 3.717327 -4.778064 + A12S 15.655988 4.348676 -5.000220 + A13C 16.157016 6.001227 -4.736227 + A14C 15.266718 7.088464 -4.729194 + A15N 14.521851 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 10.842222 -1.747300 + A02C 14.614429 9.399129 -1.532541 + A03C 14.104145 8.073979 -1.494585 + A04S 12.377767 7.684126 -1.688730 + A05C 11.937214 8.928439 -2.877122 + A06C 12.451250 10.196071 -2.907680 + A07C 12.053487 11.121702 -3.904959 + A08N 11.726586 11.907627 -4.708701 + A09C 10.960536 8.527839 -3.819832 + A10N 10.111160 8.204764 -4.556150 + A11N 14.964564 7.096777 -1.285161 + A12S 16.488066 7.728126 -1.063005 + A13C 15.987038 9.380677 -1.326998 + A14C 16.877336 10.467914 -1.334031 + A15N 17.622203 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 6.055028 16.442375 + A02C 2.199068 7.498121 16.657134 + A03C 1.688784 8.823271 16.695090 + A04S -0.037594 9.213124 16.500945 + A05C -0.478147 7.968811 15.312553 + A06C 0.035889 6.701179 15.281995 + A07C -0.361874 5.775548 14.284716 + A08N -0.688775 4.989623 13.480974 + A09C -1.454825 8.369411 14.369843 + A10N -2.304201 8.692486 13.633525 + A11N 2.549203 9.800473 16.904514 + A12S 4.072705 9.169124 17.126670 + A13C 3.571677 7.516573 16.862677 + A14C 4.461975 6.429336 16.855644 + A15N 5.206842 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 2.675578 13.873750 + A02C 5.114264 4.118671 13.658991 + A03C 5.624548 5.443821 13.621035 + A04S 7.350926 5.833674 13.815180 + A05C 7.791479 4.589361 15.003572 + A06C 7.277443 3.321729 15.034130 + A07C 7.675206 2.396098 16.031409 + A08N 8.002107 1.610173 16.835151 + A09C 8.768157 4.989961 15.946282 + A10N 9.617533 5.313036 16.682600 + A11N 4.764129 6.421023 13.411611 + A12S 3.240627 5.789674 13.189455 + A13C 3.741655 4.137123 13.453448 + A14C 2.851357 3.049886 13.460481 + A15N 2.106490 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 7.462772 7.810525 + A02C 13.253518 6.019679 7.595766 + A03C 13.763802 4.694529 7.557810 + A04S 15.490180 4.304677 7.751955 + A05C 15.930733 5.548990 8.940347 + A06C 15.416696 6.816622 8.970905 + A07C 15.814458 7.742253 9.968184 + A08N 16.141359 8.528178 10.771926 + A09C 16.907410 5.148391 9.883058 + A10N 17.756786 4.825316 10.619376 + A11N 12.903384 3.717327 7.348386 + A12S 11.379882 4.348675 7.126230 + A13C 11.880909 6.001226 7.390223 + A14C 10.990610 7.088463 7.397255 + A15N 10.245743 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 10.842222 10.379150 + A02C 10.338321 9.399129 10.593909 + A03C 9.828037 8.073979 10.631865 + A04S 8.101659 7.684127 10.437720 + A05C 7.661106 8.928440 9.249328 + A06C 8.175143 10.196072 9.218770 + A07C 7.777381 11.121703 8.221491 + A08N 7.450480 11.907628 7.417749 + A09C 6.684429 8.527841 8.306617 + A10N 5.835053 8.204766 7.570299 + A11N 10.688455 7.096777 10.841289 + A12S 12.211957 7.728125 11.063445 + A13C 11.710930 9.380676 10.799452 + A14C 12.601229 10.467913 10.792420 + A15N 13.346096 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 12.813928 4.315925 + A02C 6.475175 14.257021 4.530684 + A03C 5.964891 15.582171 4.568640 + A04S 4.238513 15.972024 4.374495 + A05C 3.797960 14.727711 3.186103 + A06C 4.311996 13.460079 3.155545 + A07C 3.914233 12.534448 2.158266 + A08N 3.587332 11.748523 1.354524 + A09C 2.821282 15.128311 2.243393 + A10N 1.971906 15.451386 1.507075 + A11N 6.825310 16.559373 4.778064 + A12S 8.348812 15.928024 5.000220 + A13C 7.847784 14.275473 4.736227 + A14C 8.738082 13.188236 4.729194 + A15N 9.482949 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 9.434478 1.747300 + A02C 9.390371 10.877571 1.532541 + A03C 9.900655 12.202721 1.494585 + A04S 11.627033 12.592574 1.688730 + A05C 12.067586 11.348261 2.877122 + A06C 11.553550 10.080629 2.907680 + A07C 11.951313 9.154998 3.904959 + A08N 12.278214 8.369073 4.708701 + A09C 13.044264 11.748861 3.819832 + A10N 13.893640 12.071936 4.556150 + A11N 9.040236 13.179923 1.285161 + A12S 7.516734 12.548574 1.063005 + A13C 8.017762 10.896023 1.326998 + A14C 7.127464 9.808786 1.334031 + A15N 6.382597 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 14.221672 -4.315925 + A02C 17.529625 12.778579 -4.530684 + A03C 18.039909 11.453429 -4.568640 + A04S 19.766287 11.063576 -4.374495 + A05C 20.206840 12.307889 -3.186103 + A06C 19.692804 13.575521 -3.155545 + A07C 20.090567 14.501152 -2.158266 + A08N 20.417468 15.287077 -1.354524 + A09C 21.183518 11.907289 -2.243393 + A10N 22.032894 11.584214 -1.507075 + A11N 17.179490 10.476227 -4.778064 + A12S 15.655988 11.107576 -5.000220 + A13C 16.157016 12.760127 -4.736227 + A14C 15.266718 13.847364 -4.729194 + A15N 14.521851 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 17.601122 -1.747300 + A02C 14.614429 16.158029 -1.532541 + A03C 14.104145 14.832879 -1.494585 + A04S 12.377767 14.443026 -1.688730 + A05C 11.937214 15.687339 -2.877122 + A06C 12.451250 16.954971 -2.907680 + A07C 12.053487 17.880602 -3.904959 + A08N 11.726586 18.666527 -4.708701 + A09C 10.960536 15.286739 -3.819832 + A10N 10.111160 14.963664 -4.556150 + A11N 14.964564 13.855677 -1.285161 + A12S 16.488066 14.487026 -1.063005 + A13C 15.987038 16.139577 -1.326998 + A14C 16.877336 17.226814 -1.334031 + A15N 17.622203 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 12.813928 16.442375 + A02C 2.199068 14.257021 16.657134 + A03C 1.688784 15.582171 16.695090 + A04S -0.037594 15.972024 16.500945 + A05C -0.478147 14.727711 15.312553 + A06C 0.035889 13.460079 15.281995 + A07C -0.361874 12.534448 14.284716 + A08N -0.688775 11.748523 13.480974 + A09C -1.454825 15.128311 14.369843 + A10N -2.304201 15.451386 13.633525 + A11N 2.549203 16.559373 16.904514 + A12S 4.072705 15.928024 17.126670 + A13C 3.571677 14.275473 16.862677 + A14C 4.461975 13.188236 16.855644 + A15N 5.206842 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 9.434478 13.873750 + A02C 5.114264 10.877571 13.658991 + A03C 5.624548 12.202721 13.621035 + A04S 7.350926 12.592574 13.815180 + A05C 7.791479 11.348261 15.003572 + A06C 7.277443 10.080629 15.034130 + A07C 7.675206 9.154998 16.031409 + A08N 8.002107 8.369073 16.835151 + A09C 8.768157 11.748861 15.946282 + A10N 9.617533 12.071936 16.682600 + A11N 4.764129 13.179923 13.411611 + A12S 3.240627 12.548574 13.189455 + A13C 3.741655 10.896023 13.453448 + A14C 2.851357 9.808786 13.460481 + A15N 2.106490 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 14.221672 7.810525 + A02C 13.253518 12.778579 7.595766 + A03C 13.763802 11.453429 7.557810 + A04S 15.490180 11.063577 7.751955 + A05C 15.930733 12.307890 8.940347 + A06C 15.416696 13.575522 8.970905 + A07C 15.814458 14.501153 9.968184 + A08N 16.141359 15.287078 10.771926 + A09C 16.907410 11.907291 9.883058 + A10N 17.756786 11.584216 10.619376 + A11N 12.903384 10.476227 7.348386 + A12S 11.379882 11.107575 7.126230 + A13C 11.880909 12.760126 7.390223 + A14C 10.990610 13.847363 7.397255 + A15N 10.245743 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 17.601122 10.379150 + A02C 10.338321 16.158029 10.593909 + A03C 9.828037 14.832879 10.631865 + A04S 8.101659 14.443027 10.437720 + A05C 7.661106 15.687340 9.249328 + A06C 8.175143 16.954972 9.218770 + A07C 7.777381 17.880603 8.221491 + A08N 7.450480 18.666528 7.417749 + A09C 6.684429 15.286741 8.306617 + A10N 5.835053 14.963666 7.570299 + A11N 10.688455 13.855677 10.841289 + A12S 12.211957 14.487025 11.063445 + A13C 11.710930 16.139576 10.799452 + A14C 12.601229 17.226813 10.792420 + A15N 13.346096 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 19.572828 4.315925 + A02C 6.475175 21.015921 4.530684 + A03C 5.964891 22.341071 4.568640 + A04S 4.238513 22.730924 4.374495 + A05C 3.797960 21.486611 3.186103 + A06C 4.311996 20.218979 3.155545 + A07C 3.914233 19.293348 2.158266 + A08N 3.587332 18.507423 1.354524 + A09C 2.821282 21.887211 2.243393 + A10N 1.971906 22.210286 1.507075 + A11N 6.825310 23.318273 4.778064 + A12S 8.348812 22.686924 5.000220 + A13C 7.847784 21.034373 4.736227 + A14C 8.738082 19.947136 4.729194 + A15N 9.482949 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 16.193378 1.747300 + A02C 9.390371 17.636471 1.532541 + A03C 9.900655 18.961621 1.494585 + A04S 11.627033 19.351474 1.688730 + A05C 12.067586 18.107161 2.877122 + A06C 11.553550 16.839529 2.907680 + A07C 11.951313 15.913898 3.904959 + A08N 12.278214 15.127973 4.708701 + A09C 13.044264 18.507761 3.819832 + A10N 13.893640 18.830836 4.556150 + A11N 9.040236 19.938823 1.285161 + A12S 7.516734 19.307474 1.063005 + A13C 8.017762 17.654923 1.326998 + A14C 7.127464 16.567686 1.334031 + A15N 6.382597 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 20.980572 -4.315925 + A02C 17.529625 19.537479 -4.530684 + A03C 18.039909 18.212329 -4.568640 + A04S 19.766287 17.822476 -4.374495 + A05C 20.206840 19.066789 -3.186103 + A06C 19.692804 20.334421 -3.155545 + A07C 20.090567 21.260052 -2.158266 + A08N 20.417468 22.045977 -1.354524 + A09C 21.183518 18.666189 -2.243393 + A10N 22.032894 18.343114 -1.507075 + A11N 17.179490 17.235127 -4.778064 + A12S 15.655988 17.866476 -5.000220 + A13C 16.157016 19.519027 -4.736227 + A14C 15.266718 20.606264 -4.729194 + A15N 14.521851 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 24.360022 -1.747300 + A02C 14.614429 22.916929 -1.532541 + A03C 14.104145 21.591779 -1.494585 + A04S 12.377767 21.201926 -1.688730 + A05C 11.937214 22.446239 -2.877122 + A06C 12.451250 23.713871 -2.907680 + A07C 12.053487 24.639502 -3.904959 + A08N 11.726586 25.425427 -4.708701 + A09C 10.960536 22.045639 -3.819832 + A10N 10.111160 21.722564 -4.556150 + A11N 14.964564 20.614577 -1.285161 + A12S 16.488066 21.245926 -1.063005 + A13C 15.987038 22.898477 -1.326998 + A14C 16.877336 23.985714 -1.334031 + A15N 17.622203 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 + PAIRWISE POLARIZATION ENERGY -0.0010314033 + PAIRWISE DISPERSION ENERGY -0.0036105715 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487565 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 19.572828 16.442375 + A02C 2.199068 21.015921 16.657134 + A03C 1.688784 22.341071 16.695090 + A04S -0.037594 22.730924 16.500945 + A05C -0.478147 21.486611 15.312553 + A06C 0.035889 20.218979 15.281995 + A07C -0.361874 19.293348 14.284716 + A08N -0.688775 18.507423 13.480974 + A09C -1.454825 21.887211 14.369843 + A10N -2.304201 22.210286 13.633525 + A11N 2.549203 23.318273 16.904514 + A12S 4.072705 22.686924 17.126670 + A13C 3.571677 21.034373 16.862677 + A14C 4.461975 19.947136 16.855644 + A15N 5.206842 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 16.193378 13.873750 + A02C 5.114264 17.636471 13.658991 + A03C 5.624548 18.961621 13.621035 + A04S 7.350926 19.351474 13.815180 + A05C 7.791479 18.107161 15.003572 + A06C 7.277443 16.839529 15.034130 + A07C 7.675206 15.913898 16.031409 + A08N 8.002107 15.127973 16.835151 + A09C 8.768157 18.507761 15.946282 + A10N 9.617533 18.830836 16.682600 + A11N 4.764129 19.938823 13.411611 + A12S 3.240627 19.307474 13.189455 + A13C 3.741655 17.654923 13.453448 + A14C 2.851357 16.567686 13.460481 + A15N 2.106490 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 20.980572 7.810525 + A02C 13.253518 19.537479 7.595766 + A03C 13.763802 18.212329 7.557810 + A04S 15.490180 17.822477 7.751955 + A05C 15.930733 19.066790 8.940347 + A06C 15.416696 20.334422 8.970905 + A07C 15.814458 21.260053 9.968184 + A08N 16.141359 22.045978 10.771926 + A09C 16.907410 18.666191 9.883058 + A10N 17.756786 18.343116 10.619376 + A11N 12.903384 17.235127 7.348386 + A12S 11.379882 17.866475 7.126230 + A13C 11.880909 19.519026 7.390223 + A14C 10.990610 20.606263 7.397255 + A15N 10.245743 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 24.360022 10.379150 + A02C 10.338321 22.916929 10.593909 + A03C 9.828037 21.591779 10.631865 + A04S 8.101659 21.201927 10.437720 + A05C 7.661106 22.446240 9.249328 + A06C 8.175143 23.713872 9.218770 + A07C 7.777381 24.639503 8.221491 + A08N 7.450480 25.425428 7.417749 + A09C 6.684429 22.045641 8.306617 + A10N 5.835053 21.722566 7.570299 + A11N 10.688455 20.614577 10.841289 + A12S 12.211957 21.245925 11.063445 + A13C 11.710930 22.898476 10.799452 + A14C 12.601229 23.985713 10.792420 + A15N 13.346096 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0314930783 + LATTICE POLARIZATION ENERGY -0.0042380789 + LATTICE DISPERSION ENERGY -0.0468152806 + LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0771695994 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:37 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2pw_printout.out.x b/tests/symm_2pw_printout.out.x new file mode 100644 index 00000000..e79c27f0 --- /dev/null +++ b/tests/symm_2pw_printout.out.x @@ -0,0 +1,3892 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type sp +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry true +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path 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11.553550 10.080629 2.907680 +A07C 11.951313 9.154998 3.904959 +A08N 12.278214 8.369073 4.708701 +A09C 13.044264 11.748861 3.819832 +A10N 13.893640 12.071936 4.556150 +A11N 9.040236 13.179923 1.285161 +A12S 7.516734 12.548574 1.063005 +A13C 8.017762 10.896023 1.326998 +A14C 7.127464 9.808786 1.334031 +A15N 6.382597 8.907757 1.365681 +A01S 18.511427 14.221672 -4.315925 +A02C 17.529625 12.778579 -4.530684 +A03C 18.039909 11.453429 -4.568640 +A04S 19.766287 11.063576 -4.374495 +A05C 20.206840 12.307889 -3.186103 +A06C 19.692804 13.575521 -3.155545 +A07C 20.090567 14.501152 -2.158266 +A08N 20.417468 15.287077 -1.354524 +A09C 21.183518 11.907289 -2.243393 +A10N 22.032894 11.584214 -1.507075 +A11N 17.179490 10.476227 -4.778064 +A12S 15.655988 11.107576 -5.000220 +A13C 16.157016 12.760127 -4.736227 +A14C 15.266718 13.847364 -4.729194 +A15N 14.521851 14.748393 -4.697544 +A01S 13.632627 17.601122 -1.747300 +A02C 14.614429 16.158029 -1.532541 +A03C 14.104145 14.832879 -1.494585 +A04S 12.377767 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19.519027 -4.736227 +A14C 15.266718 20.606264 -4.729194 +A15N 14.521851 21.507293 -4.697544 +A01S 13.632627 24.360022 -1.747300 +A02C 14.614429 22.916929 -1.532541 +A03C 14.104145 21.591779 -1.494585 +A04S 12.377767 21.201926 -1.688730 +A05C 11.937214 22.446239 -2.877122 +A06C 12.451250 23.713871 -2.907680 +A07C 12.053487 24.639502 -3.904959 +A08N 11.726586 25.425427 -4.708701 +A09C 10.960536 22.045639 -3.819832 +A10N 10.111160 21.722564 -4.556150 +A11N 14.964564 20.614577 -1.285161 +A12S 16.488066 21.245926 -1.063005 +A13C 15.987038 22.898477 -1.326998 +A14C 16.877336 23.985714 -1.334031 +A15N 17.622203 24.886743 -1.365681 +A01S 1.217266 19.572828 16.442375 +A02C 2.199068 21.015921 16.657134 +A03C 1.688784 22.341071 16.695090 +A04S -0.037594 22.730924 16.500945 +A05C -0.478147 21.486611 15.312553 +A06C 0.035889 20.218979 15.281995 +A07C -0.361874 19.293348 14.284716 +A08N -0.688775 18.507423 13.480974 +A09C -1.454825 21.887211 14.369843 +A10N -2.304201 22.210286 13.633525 +A11N 2.549203 23.318273 16.904514 +A12S 4.072705 22.686924 17.126670 +A13C 3.571677 21.034373 16.862677 +A14C 4.461975 19.947136 16.855644 +A15N 5.206842 19.046107 16.823994 +A01S 6.096066 16.193378 13.873750 +A02C 5.114264 17.636471 13.658991 +A03C 5.624548 18.961621 13.621035 +A04S 7.350926 19.351474 13.815180 +A05C 7.791479 18.107161 15.003572 +A06C 7.277443 16.839529 15.034130 +A07C 7.675206 15.913898 16.031409 +A08N 8.002107 15.127973 16.835151 +A09C 8.768157 18.507761 15.946282 +A10N 9.617533 18.830836 16.682600 +A11N 4.764129 19.938823 13.411611 +A12S 3.240627 19.307474 13.189455 +A13C 3.741655 17.654923 13.453448 +A14C 2.851357 16.567686 13.460481 +A15N 2.106490 15.666657 13.492131 +A01S 14.235319 20.980572 7.810525 +A02C 13.253518 19.537479 7.595766 +A03C 13.763802 18.212329 7.557810 +A04S 15.490180 17.822477 7.751955 +A05C 15.930733 19.066790 8.940347 +A06C 15.416696 20.334422 8.970905 +A07C 15.814458 21.260053 9.968184 +A08N 16.141359 22.045978 10.771926 +A09C 16.907410 18.666191 9.883058 +A10N 17.756786 18.343116 10.619376 +A11N 12.903384 17.235127 7.348386 +A12S 11.379882 17.866475 7.126230 +A13C 11.880909 19.519026 7.390223 +A14C 10.990610 20.606263 7.397255 +A15N 10.245743 21.507291 7.428905 +A01S 9.356520 24.360022 10.379150 +A02C 10.338321 22.916929 10.593909 +A03C 9.828037 21.591779 10.631865 +A04S 8.101659 21.201927 10.437720 +A05C 7.661106 22.446240 9.249328 +A06C 8.175143 23.713872 9.218770 +A07C 7.777381 24.639503 8.221491 +A08N 7.450480 25.425428 7.417749 +A09C 6.684429 22.045641 8.306617 +A10N 5.835053 21.722566 7.570299 +A11N 10.688455 20.614577 10.841289 +A12S 12.211957 21.245925 11.063445 +A13C 11.710930 22.898476 10.799452 +A14C 12.601229 23.985713 10.792420 +A15N 13.346096 24.886741 10.760770 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 -4.083322 1.747300 + A02C -2.612029 -2.640229 1.532541 + A03C -2.101745 -1.315079 1.494585 + A04S -0.375367 -0.925226 1.688730 + A05C 0.065186 -2.169539 2.877122 + A06C -0.448850 -3.437171 2.907680 + A07C -0.051087 -4.362802 3.904959 + A08N 0.275814 -5.148727 4.708701 + A09C 1.041864 -1.768939 3.819832 + A10N 1.891240 -1.445864 4.556150 + A11N -2.962164 -0.337877 1.285161 + A12S -4.485666 -0.969226 1.063005 + A13C -3.984638 -2.621777 1.326998 + A14C -4.874936 -3.709014 1.334031 + A15N -5.619803 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 0.703872 -4.315925 + A02C 5.527225 -0.739221 -4.530684 + A03C 6.037509 -2.064371 -4.568640 + A04S 7.763887 -2.454224 -4.374495 + A05C 8.204440 -1.209911 -3.186103 + A06C 7.690404 0.057721 -3.155545 + A07C 8.088167 0.983352 -2.158266 + A08N 8.415068 1.769277 -1.354524 + A09C 9.181118 -1.610511 -2.243393 + A10N 10.030494 -1.933586 -1.507075 + A11N 5.177090 -3.041573 -4.778064 + A12S 3.653588 -2.410224 -5.000220 + A13C 4.154616 -0.757673 -4.736227 + A14C 3.264318 0.329564 -4.729194 + A15N 2.519451 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 + PAIRWISE POLARIZATION ENERGY -0.0000179945 + PAIRWISE DISPERSION ENERGY -0.0000258013 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0001957633 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 4.083322 -1.747300 + A02C 2.612029 2.640229 -1.532541 + A03C 2.101745 1.315079 -1.494585 + A04S 0.375367 0.925226 -1.688730 + A05C -0.065186 2.169539 -2.877122 + A06C 0.448850 3.437171 -2.907680 + A07C 0.051087 4.362802 -3.904959 + A08N -0.275814 5.148727 -4.708701 + A09C -1.041864 1.768939 -3.819832 + A10N -1.891240 1.445864 -4.556150 + A11N 2.962164 0.337877 -1.285161 + A12S 4.485666 0.969226 -1.063005 + A13C 3.984638 2.621777 -1.326998 + A14C 4.874936 3.709014 -1.334031 + A15N 5.619803 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064007 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068511 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 -0.703872 16.442375 + A02C -9.803332 0.739221 16.657134 + A03C -10.313616 2.064371 16.695090 + A04S -12.039994 2.454224 16.500945 + A05C -12.480547 1.209911 15.312553 + A06C -11.966511 -0.057721 15.281995 + A07C -12.364274 -0.983352 14.284716 + A08N -12.691175 -1.769277 13.480974 + A09C -13.457225 1.610511 14.369843 + A10N -14.306601 1.933586 13.633525 + A11N -9.453197 3.041573 16.904514 + A12S -7.929695 2.410224 17.126670 + A13C -8.430723 0.757673 16.862677 + A14C -7.540425 -0.329564 16.855644 + A15N -6.795558 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 -4.083322 13.873750 + A02C -6.888136 -2.640229 13.658991 + A03C -6.377852 -1.315079 13.621035 + A04S -4.651474 -0.925226 13.815180 + A05C -4.210921 -2.169539 15.003572 + A06C -4.724957 -3.437171 15.034130 + A07C -4.327194 -4.362802 16.031409 + A08N -4.000293 -5.148727 16.835151 + A09C -3.234243 -1.768939 15.946282 + A10N -2.384867 -1.445864 16.682600 + A11N -7.238271 -0.337877 13.411611 + A12S -8.761773 -0.969226 13.189455 + A13C -8.260745 -2.621777 13.453448 + A14C -9.151043 -3.709014 13.460481 + A15N -9.895910 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 0.703872 7.810525 + A02C 1.251118 -0.739221 7.595766 + A03C 1.761402 -2.064371 7.557810 + A04S 3.487780 -2.454223 7.751955 + A05C 3.928333 -1.209910 8.940347 + A06C 3.414296 0.057722 8.970905 + A07C 3.812058 0.983353 9.968184 + A08N 4.138959 1.769278 10.771926 + A09C 4.905010 -1.610509 9.883058 + A10N 5.754386 -1.933584 10.619376 + A11N 0.900984 -3.041573 7.348386 + A12S -0.622518 -2.410225 7.126230 + A13C -0.121491 -0.757674 7.390223 + A14C -1.011790 0.329563 7.397255 + A15N -1.756657 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 4.083322 10.379150 + A02C -1.664079 2.640229 10.593909 + A03C -2.174363 1.315079 10.631865 + A04S -3.900741 0.925227 10.437720 + A05C -4.341294 2.169540 9.249328 + A06C -3.827257 3.437172 9.218770 + A07C -4.225019 4.362803 8.221491 + A08N -4.551920 5.148728 7.417749 + A09C -5.317971 1.768941 8.306617 + A10N -6.167347 1.445866 7.570299 + A11N -1.313945 0.337877 10.841289 + A12S 0.209557 0.969225 11.063445 + A13C -0.291470 2.621776 10.799452 + A14C 0.598829 3.709013 10.792420 + A15N 1.343696 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 + PAIRWISE POLARIZATION ENERGY -0.0006619368 + PAIRWISE DISPERSION ENERGY -0.0102862849 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382206 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 6.055028 4.315925 + A02C -5.527225 7.498121 4.530684 + A03C -6.037509 8.823271 4.568640 + A04S -7.763887 9.213124 4.374495 + A05C -8.204440 7.968811 3.186103 + A06C -7.690404 6.701179 3.155545 + A07C -8.088167 5.775548 2.158266 + A08N -8.415068 4.989623 1.354524 + A09C -9.181118 8.369411 2.243393 + A10N -10.030494 8.692486 1.507075 + A11N -5.177090 9.800473 4.778064 + A12S -3.653588 9.169124 5.000220 + A13C -4.154616 7.516573 4.736227 + A14C -3.264318 6.429336 4.729194 + A15N -2.519451 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 2.675578 1.747300 + A02C -2.612029 4.118671 1.532541 + A03C -2.101745 5.443821 1.494585 + A04S -0.375367 5.833674 1.688730 + A05C 0.065186 4.589361 2.877122 + A06C -0.448850 3.321729 2.907680 + A07C -0.051087 2.396098 3.904959 + A08N 0.275814 1.610173 4.708701 + A09C 1.041864 4.989961 3.819832 + A10N 1.891240 5.313036 4.556150 + A11N -2.962164 6.421023 1.285161 + A12S -4.485666 5.789674 1.063005 + A13C -3.984638 4.137123 1.326998 + A14C -4.874936 3.049886 1.334031 + A15N -5.619803 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 7.462772 -4.315925 + A02C 5.527225 6.019679 -4.530684 + A03C 6.037509 4.694529 -4.568640 + A04S 7.763887 4.304676 -4.374495 + A05C 8.204440 5.548989 -3.186103 + A06C 7.690404 6.816621 -3.155545 + A07C 8.088167 7.742252 -2.158266 + A08N 8.415068 8.528177 -1.354524 + A09C 9.181118 5.148389 -2.243393 + A10N 10.030494 4.825314 -1.507075 + A11N 5.177090 3.717327 -4.778064 + A12S 3.653588 4.348676 -5.000220 + A13C 4.154616 6.001227 -4.736227 + A14C 3.264318 7.088464 -4.729194 + A15N 2.519451 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 + PAIRWISE POLARIZATION ENERGY -0.0000012778 + PAIRWISE DISPERSION ENERGY -0.0000182021 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000439388 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 10.842222 -1.747300 + A02C 2.612029 9.399129 -1.532541 + A03C 2.101745 8.073979 -1.494585 + A04S 0.375367 7.684126 -1.688730 + A05C -0.065186 8.928439 -2.877122 + A06C 0.448850 10.196071 -2.907680 + A07C 0.051087 11.121702 -3.904959 + A08N -0.275814 11.907627 -4.708701 + A09C -1.041864 8.527839 -3.819832 + A10N -1.891240 8.204764 -4.556150 + A11N 2.962164 7.096777 -1.285161 + A12S 4.485666 7.728126 -1.063005 + A13C 3.984638 9.380677 -1.326998 + A14C 4.874936 10.467914 -1.334031 + A15N 5.619803 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 6.055028 16.442375 + A02C -9.803332 7.498121 16.657134 + A03C -10.313616 8.823271 16.695090 + A04S -12.039994 9.213124 16.500945 + A05C -12.480547 7.968811 15.312553 + A06C -11.966511 6.701179 15.281995 + A07C -12.364274 5.775548 14.284716 + A08N -12.691175 4.989623 13.480974 + A09C -13.457225 8.369411 14.369843 + A10N -14.306601 8.692486 13.633525 + A11N -9.453197 9.800473 16.904514 + A12S -7.929695 9.169124 17.126670 + A13C -8.430723 7.516573 16.862677 + A14C -7.540425 6.429336 16.855644 + A15N -6.795558 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 2.675578 13.873750 + A02C -6.888136 4.118671 13.658991 + A03C -6.377852 5.443821 13.621035 + A04S -4.651474 5.833674 13.815180 + A05C -4.210921 4.589361 15.003572 + A06C -4.724957 3.321729 15.034130 + A07C -4.327194 2.396098 16.031409 + A08N -4.000293 1.610173 16.835151 + A09C -3.234243 4.989961 15.946282 + A10N -2.384867 5.313036 16.682600 + A11N -7.238271 6.421023 13.411611 + A12S -8.761773 5.789674 13.189455 + A13C -8.260745 4.137123 13.453448 + A14C -9.151043 3.049886 13.460481 + A15N -9.895910 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 7.462772 7.810525 + A02C 1.251118 6.019679 7.595766 + A03C 1.761402 4.694529 7.557810 + A04S 3.487780 4.304677 7.751955 + A05C 3.928333 5.548990 8.940347 + A06C 3.414296 6.816622 8.970905 + A07C 3.812058 7.742253 9.968184 + A08N 4.138959 8.528178 10.771926 + A09C 4.905010 5.148391 9.883058 + A10N 5.754386 4.825316 10.619376 + A11N 0.900984 3.717327 7.348386 + A12S -0.622518 4.348675 7.126230 + A13C -0.121491 6.001226 7.390223 + A14C -1.011790 7.088463 7.397255 + A15N -1.756657 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 10.842222 10.379150 + A02C -1.664079 9.399129 10.593909 + A03C -2.174363 8.073979 10.631865 + A04S -3.900741 7.684127 10.437720 + A05C -4.341294 8.928440 9.249328 + A06C -3.827257 10.196072 9.218770 + A07C -4.225019 11.121703 8.221491 + A08N -4.551920 11.907628 7.417749 + A09C -5.317971 8.527841 8.306617 + A10N -6.167347 8.204766 7.570299 + A11N -1.313945 7.096777 10.841289 + A12S 0.209557 7.728125 11.063445 + A13C -0.291470 9.380676 10.799452 + A14C 0.598829 10.467913 10.792420 + A15N 1.343696 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 12.813928 4.315925 + A02C -5.527225 14.257021 4.530684 + A03C -6.037509 15.582171 4.568640 + A04S -7.763887 15.972024 4.374495 + A05C -8.204440 14.727711 3.186103 + A06C -7.690404 13.460079 3.155545 + A07C -8.088167 12.534448 2.158266 + A08N -8.415068 11.748523 1.354524 + A09C -9.181118 15.128311 2.243393 + A10N -10.030494 15.451386 1.507075 + A11N -5.177090 16.559373 4.778064 + A12S -3.653588 15.928024 5.000220 + A13C -4.154616 14.275473 4.736227 + A14C -3.264318 13.188236 4.729194 + A15N -2.519451 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 9.434478 1.747300 + A02C -2.612029 10.877571 1.532541 + A03C -2.101745 12.202721 1.494585 + A04S -0.375367 12.592574 1.688730 + A05C 0.065186 11.348261 2.877122 + A06C -0.448850 10.080629 2.907680 + A07C -0.051087 9.154998 3.904959 + A08N 0.275814 8.369073 4.708701 + A09C 1.041864 11.748861 3.819832 + A10N 1.891240 12.071936 4.556150 + A11N -2.962164 13.179923 1.285161 + A12S -4.485666 12.548574 1.063005 + A13C -3.984638 10.896023 1.326998 + A14C -4.874936 9.808786 1.334031 + A15N -5.619803 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 14.221672 -4.315925 + A02C 5.527225 12.778579 -4.530684 + A03C 6.037509 11.453429 -4.568640 + A04S 7.763887 11.063576 -4.374495 + A05C 8.204440 12.307889 -3.186103 + A06C 7.690404 13.575521 -3.155545 + A07C 8.088167 14.501152 -2.158266 + A08N 8.415068 15.287077 -1.354524 + A09C 9.181118 11.907289 -2.243393 + A10N 10.030494 11.584214 -1.507075 + A11N 5.177090 10.476227 -4.778064 + A12S 3.653588 11.107576 -5.000220 + A13C 4.154616 12.760127 -4.736227 + A14C 3.264318 13.847364 -4.729194 + A15N 2.519451 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 17.601122 -1.747300 + A02C 2.612029 16.158029 -1.532541 + A03C 2.101745 14.832879 -1.494585 + A04S 0.375367 14.443026 -1.688730 + A05C -0.065186 15.687339 -2.877122 + A06C 0.448850 16.954971 -2.907680 + A07C 0.051087 17.880602 -3.904959 + A08N -0.275814 18.666527 -4.708701 + A09C -1.041864 15.286739 -3.819832 + A10N -1.891240 14.963664 -4.556150 + A11N 2.962164 13.855677 -1.285161 + A12S 4.485666 14.487026 -1.063005 + A13C 3.984638 16.139577 -1.326998 + A14C 4.874936 17.226814 -1.334031 + A15N 5.619803 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 12.813928 16.442375 + A02C -9.803332 14.257021 16.657134 + A03C -10.313616 15.582171 16.695090 + A04S -12.039994 15.972024 16.500945 + A05C -12.480547 14.727711 15.312553 + A06C -11.966511 13.460079 15.281995 + A07C -12.364274 12.534448 14.284716 + A08N -12.691175 11.748523 13.480974 + A09C -13.457225 15.128311 14.369843 + A10N -14.306601 15.451386 13.633525 + A11N -9.453197 16.559373 16.904514 + A12S -7.929695 15.928024 17.126670 + A13C -8.430723 14.275473 16.862677 + A14C -7.540425 13.188236 16.855644 + A15N -6.795558 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 9.434478 13.873750 + A02C -6.888136 10.877571 13.658991 + A03C -6.377852 12.202721 13.621035 + A04S -4.651474 12.592574 13.815180 + A05C -4.210921 11.348261 15.003572 + A06C -4.724957 10.080629 15.034130 + A07C -4.327194 9.154998 16.031409 + A08N -4.000293 8.369073 16.835151 + A09C -3.234243 11.748861 15.946282 + A10N -2.384867 12.071936 16.682600 + A11N -7.238271 13.179923 13.411611 + A12S -8.761773 12.548574 13.189455 + A13C -8.260745 10.896023 13.453448 + A14C -9.151043 9.808786 13.460481 + A15N -9.895910 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 14.221672 7.810525 + A02C 1.251118 12.778579 7.595766 + A03C 1.761402 11.453429 7.557810 + A04S 3.487780 11.063577 7.751955 + A05C 3.928333 12.307890 8.940347 + A06C 3.414296 13.575522 8.970905 + A07C 3.812058 14.501153 9.968184 + A08N 4.138959 15.287078 10.771926 + A09C 4.905010 11.907291 9.883058 + A10N 5.754386 11.584216 10.619376 + A11N 0.900984 10.476227 7.348386 + A12S -0.622518 11.107575 7.126230 + A13C -0.121491 12.760126 7.390223 + A14C -1.011790 13.847363 7.397255 + A15N -1.756657 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 17.601122 10.379150 + A02C -1.664079 16.158029 10.593909 + A03C -2.174363 14.832879 10.631865 + A04S -3.900741 14.443027 10.437720 + A05C -4.341294 15.687340 9.249328 + A06C -3.827257 16.954972 9.218770 + A07C -4.225019 17.880603 8.221491 + A08N -4.551920 18.666528 7.417749 + A09C -5.317971 15.286741 8.306617 + A10N -6.167347 14.963666 7.570299 + A11N -1.313945 13.855677 10.841289 + A12S 0.209557 14.487025 11.063445 + A13C -0.291470 16.139576 10.799452 + A14C 0.598829 17.226813 10.792420 + A15N 1.343696 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 19.572828 4.315925 + A02C -5.527225 21.015921 4.530684 + A03C -6.037509 22.341071 4.568640 + A04S -7.763887 22.730924 4.374495 + A05C -8.204440 21.486611 3.186103 + A06C -7.690404 20.218979 3.155545 + A07C -8.088167 19.293348 2.158266 + A08N -8.415068 18.507423 1.354524 + A09C -9.181118 21.887211 2.243393 + A10N -10.030494 22.210286 1.507075 + A11N -5.177090 23.318273 4.778064 + A12S -3.653588 22.686924 5.000220 + A13C -4.154616 21.034373 4.736227 + A14C -3.264318 19.947136 4.729194 + A15N -2.519451 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 16.193378 1.747300 + A02C -2.612029 17.636471 1.532541 + A03C -2.101745 18.961621 1.494585 + A04S -0.375367 19.351474 1.688730 + A05C 0.065186 18.107161 2.877122 + A06C -0.448850 16.839529 2.907680 + A07C -0.051087 15.913898 3.904959 + A08N 0.275814 15.127973 4.708701 + A09C 1.041864 18.507761 3.819832 + A10N 1.891240 18.830836 4.556150 + A11N -2.962164 19.938823 1.285161 + A12S -4.485666 19.307474 1.063005 + A13C -3.984638 17.654923 1.326998 + A14C -4.874936 16.567686 1.334031 + A15N -5.619803 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 20.980572 -4.315925 + A02C 5.527225 19.537479 -4.530684 + A03C 6.037509 18.212329 -4.568640 + A04S 7.763887 17.822476 -4.374495 + A05C 8.204440 19.066789 -3.186103 + A06C 7.690404 20.334421 -3.155545 + A07C 8.088167 21.260052 -2.158266 + A08N 8.415068 22.045977 -1.354524 + A09C 9.181118 18.666189 -2.243393 + A10N 10.030494 18.343114 -1.507075 + A11N 5.177090 17.235127 -4.778064 + A12S 3.653588 17.866476 -5.000220 + A13C 4.154616 19.519027 -4.736227 + A14C 3.264318 20.606264 -4.729194 + A15N 2.519451 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 + PAIRWISE POLARIZATION ENERGY -0.0000052238 + PAIRWISE DISPERSION ENERGY -0.0000119700 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000730222 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 24.360022 -1.747300 + A02C 2.612029 22.916929 -1.532541 + A03C 2.101745 21.591779 -1.494585 + A04S 0.375367 21.201926 -1.688730 + A05C -0.065186 22.446239 -2.877122 + A06C 0.448850 23.713871 -2.907680 + A07C 0.051087 24.639502 -3.904959 + A08N -0.275814 25.425427 -4.708701 + A09C -1.041864 22.045639 -3.819832 + A10N -1.891240 21.722564 -4.556150 + A11N 2.962164 20.614577 -1.285161 + A12S 4.485666 21.245926 -1.063005 + A13C 3.984638 22.898477 -1.326998 + A14C 4.874936 23.985714 -1.334031 + A15N 5.619803 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 19.572828 16.442375 + A02C -9.803332 21.015921 16.657134 + A03C -10.313616 22.341071 16.695090 + A04S -12.039994 22.730924 16.500945 + A05C -12.480547 21.486611 15.312553 + A06C -11.966511 20.218979 15.281995 + A07C -12.364274 19.293348 14.284716 + A08N -12.691175 18.507423 13.480974 + A09C -13.457225 21.887211 14.369843 + A10N -14.306601 22.210286 13.633525 + A11N -9.453197 23.318273 16.904514 + A12S -7.929695 22.686924 17.126670 + A13C -8.430723 21.034373 16.862677 + A14C -7.540425 19.947136 16.855644 + A15N -6.795558 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 16.193378 13.873750 + A02C -6.888136 17.636471 13.658991 + A03C -6.377852 18.961621 13.621035 + A04S -4.651474 19.351474 13.815180 + A05C -4.210921 18.107161 15.003572 + A06C -4.724957 16.839529 15.034130 + A07C -4.327194 15.913898 16.031409 + A08N -4.000293 15.127973 16.835151 + A09C -3.234243 18.507761 15.946282 + A10N -2.384867 18.830836 16.682600 + A11N -7.238271 19.938823 13.411611 + A12S -8.761773 19.307474 13.189455 + A13C -8.260745 17.654923 13.453448 + A14C -9.151043 16.567686 13.460481 + A15N -9.895910 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 20.980572 7.810525 + A02C 1.251118 19.537479 7.595766 + A03C 1.761402 18.212329 7.557810 + A04S 3.487780 17.822477 7.751955 + A05C 3.928333 19.066790 8.940347 + A06C 3.414296 20.334422 8.970905 + A07C 3.812058 21.260053 9.968184 + A08N 4.138959 22.045978 10.771926 + A09C 4.905010 18.666191 9.883058 + A10N 5.754386 18.343116 10.619376 + A11N 0.900984 17.235127 7.348386 + A12S -0.622518 17.866475 7.126230 + A13C -0.121491 19.519026 7.390223 + A14C -1.011790 20.606263 7.397255 + A15N -1.756657 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 24.360022 10.379150 + A02C -1.664079 22.916929 10.593909 + A03C -2.174363 21.591779 10.631865 + A04S -3.900741 21.201927 10.437720 + A05C -4.341294 22.446240 9.249328 + A06C -3.827257 23.713872 9.218770 + A07C -4.225019 24.639503 8.221491 + A08N -4.551920 25.425428 7.417749 + A09C -5.317971 22.045641 8.306617 + A10N -6.167347 21.722566 7.570299 + A11N -1.313945 20.614577 10.841289 + A12S 0.209557 21.245925 11.063445 + A13C -0.291470 22.898476 10.799452 + A14C 0.598829 23.985713 10.792420 + A15N 1.343696 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 + PAIRWISE POLARIZATION ENERGY -0.0010313923 + PAIRWISE DISPERSION ENERGY -0.0036105593 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487114 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 -0.703872 4.315925 + A02C 6.475175 0.739221 4.530684 + A03C 5.964891 2.064371 4.568640 + A04S 4.238513 2.454224 4.374495 + A05C 3.797960 1.209911 3.186103 + A06C 4.311996 -0.057721 3.155545 + A07C 3.914233 -0.983352 2.158266 + A08N 3.587332 -1.769277 1.354524 + A09C 2.821282 1.610511 2.243393 + A10N 1.971906 1.933586 1.507075 + A11N 6.825310 3.041573 4.778064 + A12S 8.348812 2.410224 5.000220 + A13C 7.847784 0.757673 4.736227 + A14C 8.738082 -0.329564 4.729194 + A15N 9.482949 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 -4.083322 1.747300 + A02C 9.390371 -2.640229 1.532541 + A03C 9.900655 -1.315079 1.494585 + A04S 11.627033 -0.925226 1.688730 + A05C 12.067586 -2.169539 2.877122 + A06C 11.553550 -3.437171 2.907680 + A07C 11.951313 -4.362802 3.904959 + A08N 12.278214 -5.148727 4.708701 + A09C 13.044264 -1.768939 3.819832 + A10N 13.893640 -1.445864 4.556150 + A11N 9.040236 -0.337877 1.285161 + A12S 7.516734 -0.969226 1.063005 + A13C 8.017762 -2.621777 1.326998 + A14C 7.127464 -3.709014 1.334031 + A15N 6.382597 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 0.703872 -4.315925 + A02C 17.529625 -0.739221 -4.530684 + A03C 18.039909 -2.064371 -4.568640 + A04S 19.766287 -2.454224 -4.374495 + A05C 20.206840 -1.209911 -3.186103 + A06C 19.692804 0.057721 -3.155545 + A07C 20.090567 0.983352 -2.158266 + A08N 20.417468 1.769277 -1.354524 + A09C 21.183518 -1.610511 -2.243393 + A10N 22.032894 -1.933586 -1.507075 + A11N 17.179490 -3.041573 -4.778064 + A12S 15.655988 -2.410224 -5.000220 + A13C 16.157016 -0.757673 -4.736227 + A14C 15.266718 0.329564 -4.729194 + A15N 14.521851 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 4.083322 -1.747300 + A02C 14.614429 2.640229 -1.532541 + A03C 14.104145 1.315079 -1.494585 + A04S 12.377767 0.925226 -1.688730 + A05C 11.937214 2.169539 -2.877122 + A06C 12.451250 3.437171 -2.907680 + A07C 12.053487 4.362802 -3.904959 + A08N 11.726586 5.148727 -4.708701 + A09C 10.960536 1.768939 -3.819832 + A10N 10.111160 1.445864 -4.556150 + A11N 14.964564 0.337877 -1.285161 + A12S 16.488066 0.969226 -1.063005 + A13C 15.987038 2.621777 -1.326998 + A14C 16.877336 3.709014 -1.334031 + A15N 17.622203 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 + PAIRWISE POLARIZATION ENERGY -0.0006619356 + PAIRWISE DISPERSION ENERGY -0.0102862817 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382180 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 -0.703872 16.442375 + A02C 2.199068 0.739221 16.657134 + A03C 1.688784 2.064371 16.695090 + A04S -0.037594 2.454224 16.500945 + A05C -0.478147 1.209911 15.312553 + A06C 0.035889 -0.057721 15.281995 + A07C -0.361874 -0.983352 14.284716 + A08N -0.688775 -1.769277 13.480974 + A09C -1.454825 1.610511 14.369843 + A10N -2.304201 1.933586 13.633525 + A11N 2.549203 3.041573 16.904514 + A12S 4.072705 2.410224 17.126670 + A13C 3.571677 0.757673 16.862677 + A14C 4.461975 -0.329564 16.855644 + A15N 5.206842 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 -4.083322 13.873750 + A02C 5.114264 -2.640229 13.658991 + A03C 5.624548 -1.315079 13.621035 + A04S 7.350926 -0.925226 13.815180 + A05C 7.791479 -2.169539 15.003572 + A06C 7.277443 -3.437171 15.034130 + A07C 7.675206 -4.362802 16.031409 + A08N 8.002107 -5.148727 16.835151 + A09C 8.768157 -1.768939 15.946282 + A10N 9.617533 -1.445864 16.682600 + A11N 4.764129 -0.337877 13.411611 + A12S 3.240627 -0.969226 13.189455 + A13C 3.741655 -2.621777 13.453448 + A14C 2.851357 -3.709014 13.460481 + A15N 2.106490 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 0.703872 7.810525 + A02C 13.253518 -0.739221 7.595766 + A03C 13.763802 -2.064371 7.557810 + A04S 15.490180 -2.454223 7.751955 + A05C 15.930733 -1.209910 8.940347 + A06C 15.416696 0.057722 8.970905 + A07C 15.814458 0.983353 9.968184 + A08N 16.141359 1.769278 10.771926 + A09C 16.907410 -1.610509 9.883058 + A10N 17.756786 -1.933584 10.619376 + A11N 12.903384 -3.041573 7.348386 + A12S 11.379882 -2.410225 7.126230 + A13C 11.880909 -0.757674 7.390223 + A14C 10.990610 0.329563 7.397255 + A15N 10.245743 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 4.083322 10.379150 + A02C 10.338321 2.640229 10.593909 + A03C 9.828037 1.315079 10.631865 + A04S 8.101659 0.925227 10.437720 + A05C 7.661106 2.169540 9.249328 + A06C 8.175143 3.437172 9.218770 + A07C 7.777381 4.362803 8.221491 + A08N 7.450480 5.148728 7.417749 + A09C 6.684429 1.768941 8.306617 + A10N 5.835053 1.445866 7.570299 + A11N 10.688455 0.337877 10.841289 + A12S 12.211957 0.969225 11.063445 + A13C 11.710930 2.621776 10.799452 + A14C 12.601229 3.709013 10.792420 + A15N 13.346096 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064008 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068512 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 6.055028 4.315925 + A02C 6.475175 7.498121 4.530684 + A03C 5.964891 8.823271 4.568640 + A04S 4.238513 9.213124 4.374495 + A05C 3.797960 7.968811 3.186103 + A06C 4.311996 6.701179 3.155545 + A07C 3.914233 5.775548 2.158266 + A08N 3.587332 4.989623 1.354524 + A09C 2.821282 8.369411 2.243393 + A10N 1.971906 8.692486 1.507075 + A11N 6.825310 9.800473 4.778064 + A12S 8.348812 9.169124 5.000220 + A13C 7.847784 7.516573 4.736227 + A14C 8.738082 6.429336 4.729194 + A15N 9.482949 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 2.675578 1.747300 + A02C 9.390371 4.118671 1.532541 + A03C 9.900655 5.443821 1.494585 + A04S 11.627033 5.833674 1.688730 + A05C 12.067586 4.589361 2.877122 + A06C 11.553550 3.321729 2.907680 + A07C 11.951313 2.396098 3.904959 + A08N 12.278214 1.610173 4.708701 + A09C 13.044264 4.989961 3.819832 + A10N 13.893640 5.313036 4.556150 + A11N 9.040236 6.421023 1.285161 + A12S 7.516734 5.789674 1.063005 + A13C 8.017762 4.137123 1.326998 + A14C 7.127464 3.049886 1.334031 + A15N 6.382597 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 7.462772 -4.315925 + A02C 17.529625 6.019679 -4.530684 + A03C 18.039909 4.694529 -4.568640 + A04S 19.766287 4.304676 -4.374495 + A05C 20.206840 5.548989 -3.186103 + A06C 19.692804 6.816621 -3.155545 + A07C 20.090567 7.742252 -2.158266 + A08N 20.417468 8.528177 -1.354524 + A09C 21.183518 5.148389 -2.243393 + A10N 22.032894 4.825314 -1.507075 + A11N 17.179490 3.717327 -4.778064 + A12S 15.655988 4.348676 -5.000220 + A13C 16.157016 6.001227 -4.736227 + A14C 15.266718 7.088464 -4.729194 + A15N 14.521851 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 10.842222 -1.747300 + A02C 14.614429 9.399129 -1.532541 + A03C 14.104145 8.073979 -1.494585 + A04S 12.377767 7.684126 -1.688730 + A05C 11.937214 8.928439 -2.877122 + A06C 12.451250 10.196071 -2.907680 + A07C 12.053487 11.121702 -3.904959 + A08N 11.726586 11.907627 -4.708701 + A09C 10.960536 8.527839 -3.819832 + A10N 10.111160 8.204764 -4.556150 + A11N 14.964564 7.096777 -1.285161 + A12S 16.488066 7.728126 -1.063005 + A13C 15.987038 9.380677 -1.326998 + A14C 16.877336 10.467914 -1.334031 + A15N 17.622203 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 6.055028 16.442375 + A02C 2.199068 7.498121 16.657134 + A03C 1.688784 8.823271 16.695090 + A04S -0.037594 9.213124 16.500945 + A05C -0.478147 7.968811 15.312553 + A06C 0.035889 6.701179 15.281995 + A07C -0.361874 5.775548 14.284716 + A08N -0.688775 4.989623 13.480974 + A09C -1.454825 8.369411 14.369843 + A10N -2.304201 8.692486 13.633525 + A11N 2.549203 9.800473 16.904514 + A12S 4.072705 9.169124 17.126670 + A13C 3.571677 7.516573 16.862677 + A14C 4.461975 6.429336 16.855644 + A15N 5.206842 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 2.675578 13.873750 + A02C 5.114264 4.118671 13.658991 + A03C 5.624548 5.443821 13.621035 + A04S 7.350926 5.833674 13.815180 + A05C 7.791479 4.589361 15.003572 + A06C 7.277443 3.321729 15.034130 + A07C 7.675206 2.396098 16.031409 + A08N 8.002107 1.610173 16.835151 + A09C 8.768157 4.989961 15.946282 + A10N 9.617533 5.313036 16.682600 + A11N 4.764129 6.421023 13.411611 + A12S 3.240627 5.789674 13.189455 + A13C 3.741655 4.137123 13.453448 + A14C 2.851357 3.049886 13.460481 + A15N 2.106490 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 7.462772 7.810525 + A02C 13.253518 6.019679 7.595766 + A03C 13.763802 4.694529 7.557810 + A04S 15.490180 4.304677 7.751955 + A05C 15.930733 5.548990 8.940347 + A06C 15.416696 6.816622 8.970905 + A07C 15.814458 7.742253 9.968184 + A08N 16.141359 8.528178 10.771926 + A09C 16.907410 5.148391 9.883058 + A10N 17.756786 4.825316 10.619376 + A11N 12.903384 3.717327 7.348386 + A12S 11.379882 4.348675 7.126230 + A13C 11.880909 6.001226 7.390223 + A14C 10.990610 7.088463 7.397255 + A15N 10.245743 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 10.842222 10.379150 + A02C 10.338321 9.399129 10.593909 + A03C 9.828037 8.073979 10.631865 + A04S 8.101659 7.684127 10.437720 + A05C 7.661106 8.928440 9.249328 + A06C 8.175143 10.196072 9.218770 + A07C 7.777381 11.121703 8.221491 + A08N 7.450480 11.907628 7.417749 + A09C 6.684429 8.527841 8.306617 + A10N 5.835053 8.204766 7.570299 + A11N 10.688455 7.096777 10.841289 + A12S 12.211957 7.728125 11.063445 + A13C 11.710930 9.380676 10.799452 + A14C 12.601229 10.467913 10.792420 + A15N 13.346096 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 12.813928 4.315925 + A02C 6.475175 14.257021 4.530684 + A03C 5.964891 15.582171 4.568640 + A04S 4.238513 15.972024 4.374495 + A05C 3.797960 14.727711 3.186103 + A06C 4.311996 13.460079 3.155545 + A07C 3.914233 12.534448 2.158266 + A08N 3.587332 11.748523 1.354524 + A09C 2.821282 15.128311 2.243393 + A10N 1.971906 15.451386 1.507075 + A11N 6.825310 16.559373 4.778064 + A12S 8.348812 15.928024 5.000220 + A13C 7.847784 14.275473 4.736227 + A14C 8.738082 13.188236 4.729194 + A15N 9.482949 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 9.434478 1.747300 + A02C 9.390371 10.877571 1.532541 + A03C 9.900655 12.202721 1.494585 + A04S 11.627033 12.592574 1.688730 + A05C 12.067586 11.348261 2.877122 + A06C 11.553550 10.080629 2.907680 + A07C 11.951313 9.154998 3.904959 + A08N 12.278214 8.369073 4.708701 + A09C 13.044264 11.748861 3.819832 + A10N 13.893640 12.071936 4.556150 + A11N 9.040236 13.179923 1.285161 + A12S 7.516734 12.548574 1.063005 + A13C 8.017762 10.896023 1.326998 + A14C 7.127464 9.808786 1.334031 + A15N 6.382597 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 14.221672 -4.315925 + A02C 17.529625 12.778579 -4.530684 + A03C 18.039909 11.453429 -4.568640 + A04S 19.766287 11.063576 -4.374495 + A05C 20.206840 12.307889 -3.186103 + A06C 19.692804 13.575521 -3.155545 + A07C 20.090567 14.501152 -2.158266 + A08N 20.417468 15.287077 -1.354524 + A09C 21.183518 11.907289 -2.243393 + A10N 22.032894 11.584214 -1.507075 + A11N 17.179490 10.476227 -4.778064 + A12S 15.655988 11.107576 -5.000220 + A13C 16.157016 12.760127 -4.736227 + A14C 15.266718 13.847364 -4.729194 + A15N 14.521851 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 17.601122 -1.747300 + A02C 14.614429 16.158029 -1.532541 + A03C 14.104145 14.832879 -1.494585 + A04S 12.377767 14.443026 -1.688730 + A05C 11.937214 15.687339 -2.877122 + A06C 12.451250 16.954971 -2.907680 + A07C 12.053487 17.880602 -3.904959 + A08N 11.726586 18.666527 -4.708701 + A09C 10.960536 15.286739 -3.819832 + A10N 10.111160 14.963664 -4.556150 + A11N 14.964564 13.855677 -1.285161 + A12S 16.488066 14.487026 -1.063005 + A13C 15.987038 16.139577 -1.326998 + A14C 16.877336 17.226814 -1.334031 + A15N 17.622203 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 12.813928 16.442375 + A02C 2.199068 14.257021 16.657134 + A03C 1.688784 15.582171 16.695090 + A04S -0.037594 15.972024 16.500945 + A05C -0.478147 14.727711 15.312553 + A06C 0.035889 13.460079 15.281995 + A07C -0.361874 12.534448 14.284716 + A08N -0.688775 11.748523 13.480974 + A09C -1.454825 15.128311 14.369843 + A10N -2.304201 15.451386 13.633525 + A11N 2.549203 16.559373 16.904514 + A12S 4.072705 15.928024 17.126670 + A13C 3.571677 14.275473 16.862677 + A14C 4.461975 13.188236 16.855644 + A15N 5.206842 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 9.434478 13.873750 + A02C 5.114264 10.877571 13.658991 + A03C 5.624548 12.202721 13.621035 + A04S 7.350926 12.592574 13.815180 + A05C 7.791479 11.348261 15.003572 + A06C 7.277443 10.080629 15.034130 + A07C 7.675206 9.154998 16.031409 + A08N 8.002107 8.369073 16.835151 + A09C 8.768157 11.748861 15.946282 + A10N 9.617533 12.071936 16.682600 + A11N 4.764129 13.179923 13.411611 + A12S 3.240627 12.548574 13.189455 + A13C 3.741655 10.896023 13.453448 + A14C 2.851357 9.808786 13.460481 + A15N 2.106490 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 14.221672 7.810525 + A02C 13.253518 12.778579 7.595766 + A03C 13.763802 11.453429 7.557810 + A04S 15.490180 11.063577 7.751955 + A05C 15.930733 12.307890 8.940347 + A06C 15.416696 13.575522 8.970905 + A07C 15.814458 14.501153 9.968184 + A08N 16.141359 15.287078 10.771926 + A09C 16.907410 11.907291 9.883058 + A10N 17.756786 11.584216 10.619376 + A11N 12.903384 10.476227 7.348386 + A12S 11.379882 11.107575 7.126230 + A13C 11.880909 12.760126 7.390223 + A14C 10.990610 13.847363 7.397255 + A15N 10.245743 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 17.601122 10.379150 + A02C 10.338321 16.158029 10.593909 + A03C 9.828037 14.832879 10.631865 + A04S 8.101659 14.443027 10.437720 + A05C 7.661106 15.687340 9.249328 + A06C 8.175143 16.954972 9.218770 + A07C 7.777381 17.880603 8.221491 + A08N 7.450480 18.666528 7.417749 + A09C 6.684429 15.286741 8.306617 + A10N 5.835053 14.963666 7.570299 + A11N 10.688455 13.855677 10.841289 + A12S 12.211957 14.487025 11.063445 + A13C 11.710930 16.139576 10.799452 + A14C 12.601229 17.226813 10.792420 + A15N 13.346096 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 19.572828 4.315925 + A02C 6.475175 21.015921 4.530684 + A03C 5.964891 22.341071 4.568640 + A04S 4.238513 22.730924 4.374495 + A05C 3.797960 21.486611 3.186103 + A06C 4.311996 20.218979 3.155545 + A07C 3.914233 19.293348 2.158266 + A08N 3.587332 18.507423 1.354524 + A09C 2.821282 21.887211 2.243393 + A10N 1.971906 22.210286 1.507075 + A11N 6.825310 23.318273 4.778064 + A12S 8.348812 22.686924 5.000220 + A13C 7.847784 21.034373 4.736227 + A14C 8.738082 19.947136 4.729194 + A15N 9.482949 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 16.193378 1.747300 + A02C 9.390371 17.636471 1.532541 + A03C 9.900655 18.961621 1.494585 + A04S 11.627033 19.351474 1.688730 + A05C 12.067586 18.107161 2.877122 + A06C 11.553550 16.839529 2.907680 + A07C 11.951313 15.913898 3.904959 + A08N 12.278214 15.127973 4.708701 + A09C 13.044264 18.507761 3.819832 + A10N 13.893640 18.830836 4.556150 + A11N 9.040236 19.938823 1.285161 + A12S 7.516734 19.307474 1.063005 + A13C 8.017762 17.654923 1.326998 + A14C 7.127464 16.567686 1.334031 + A15N 6.382597 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 20.980572 -4.315925 + A02C 17.529625 19.537479 -4.530684 + A03C 18.039909 18.212329 -4.568640 + A04S 19.766287 17.822476 -4.374495 + A05C 20.206840 19.066789 -3.186103 + A06C 19.692804 20.334421 -3.155545 + A07C 20.090567 21.260052 -2.158266 + A08N 20.417468 22.045977 -1.354524 + A09C 21.183518 18.666189 -2.243393 + A10N 22.032894 18.343114 -1.507075 + A11N 17.179490 17.235127 -4.778064 + A12S 15.655988 17.866476 -5.000220 + A13C 16.157016 19.519027 -4.736227 + A14C 15.266718 20.606264 -4.729194 + A15N 14.521851 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 24.360022 -1.747300 + A02C 14.614429 22.916929 -1.532541 + A03C 14.104145 21.591779 -1.494585 + A04S 12.377767 21.201926 -1.688730 + A05C 11.937214 22.446239 -2.877122 + A06C 12.451250 23.713871 -2.907680 + A07C 12.053487 24.639502 -3.904959 + A08N 11.726586 25.425427 -4.708701 + A09C 10.960536 22.045639 -3.819832 + A10N 10.111160 21.722564 -4.556150 + A11N 14.964564 20.614577 -1.285161 + A12S 16.488066 21.245926 -1.063005 + A13C 15.987038 22.898477 -1.326998 + A14C 16.877336 23.985714 -1.334031 + A15N 17.622203 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 + PAIRWISE POLARIZATION ENERGY -0.0010314033 + PAIRWISE DISPERSION ENERGY -0.0036105715 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487565 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 19.572828 16.442375 + A02C 2.199068 21.015921 16.657134 + A03C 1.688784 22.341071 16.695090 + A04S -0.037594 22.730924 16.500945 + A05C -0.478147 21.486611 15.312553 + A06C 0.035889 20.218979 15.281995 + A07C -0.361874 19.293348 14.284716 + A08N -0.688775 18.507423 13.480974 + A09C -1.454825 21.887211 14.369843 + A10N -2.304201 22.210286 13.633525 + A11N 2.549203 23.318273 16.904514 + A12S 4.072705 22.686924 17.126670 + A13C 3.571677 21.034373 16.862677 + A14C 4.461975 19.947136 16.855644 + A15N 5.206842 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 16.193378 13.873750 + A02C 5.114264 17.636471 13.658991 + A03C 5.624548 18.961621 13.621035 + A04S 7.350926 19.351474 13.815180 + A05C 7.791479 18.107161 15.003572 + A06C 7.277443 16.839529 15.034130 + A07C 7.675206 15.913898 16.031409 + A08N 8.002107 15.127973 16.835151 + A09C 8.768157 18.507761 15.946282 + A10N 9.617533 18.830836 16.682600 + A11N 4.764129 19.938823 13.411611 + A12S 3.240627 19.307474 13.189455 + A13C 3.741655 17.654923 13.453448 + A14C 2.851357 16.567686 13.460481 + A15N 2.106490 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 20.980572 7.810525 + A02C 13.253518 19.537479 7.595766 + A03C 13.763802 18.212329 7.557810 + A04S 15.490180 17.822477 7.751955 + A05C 15.930733 19.066790 8.940347 + A06C 15.416696 20.334422 8.970905 + A07C 15.814458 21.260053 9.968184 + A08N 16.141359 22.045978 10.771926 + A09C 16.907410 18.666191 9.883058 + A10N 17.756786 18.343116 10.619376 + A11N 12.903384 17.235127 7.348386 + A12S 11.379882 17.866475 7.126230 + A13C 11.880909 19.519026 7.390223 + A14C 10.990610 20.606263 7.397255 + A15N 10.245743 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 24.360022 10.379150 + A02C 10.338321 22.916929 10.593909 + A03C 9.828037 21.591779 10.631865 + A04S 8.101659 21.201927 10.437720 + A05C 7.661106 22.446240 9.249328 + A06C 8.175143 23.713872 9.218770 + A07C 7.777381 24.639503 8.221491 + A08N 7.450480 25.425428 7.417749 + A09C 6.684429 22.045641 8.306617 + A10N 5.835053 21.722566 7.570299 + A11N 10.688455 20.614577 10.841289 + A12S 12.211957 21.245925 11.063445 + A13C 11.710930 22.898476 10.799452 + A14C 12.601229 23.985713 10.792420 + A15N 13.346096 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0314930783 + LATTICE POLARIZATION ENERGY -0.0042380789 + LATTICE DISPERSION ENERGY -0.0468152806 + LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0771695994 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2pw_printout.out.y b/tests/symm_2pw_printout.out.y new file mode 100644 index 00000000..f173956c --- /dev/null +++ b/tests/symm_2pw_printout.out.y @@ -0,0 +1,3892 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:37 2025 + +SIMULATION SETTINGS + +run_type sp +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 11 +xr_cutoff 11 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy -2.46943 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand 0 +enable_pairwise true +print_pbc false +symmetry true +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +SINGLE POINT ENERGY JOB + + + GEOMETRY (ANGSTROMS) + +A01S -6.509027 -0.703872 4.315925 +A02C -5.527225 0.739221 4.530684 +A03C -6.037509 2.064371 4.568640 +A04S -7.763887 2.454224 4.374495 +A05C -8.204440 1.209911 3.186103 +A06C -7.690404 -0.057721 3.155545 +A07C -8.088167 -0.983352 2.158266 +A08N -8.415068 -1.769277 1.354524 +A09C -9.181118 1.610511 2.243393 +A10N -10.030494 1.933586 1.507075 +A11N -5.177090 3.041573 4.778064 +A12S -3.653588 2.410224 5.000220 +A13C -4.154616 0.757673 4.736227 +A14C -3.264318 -0.329564 4.729194 +A15N -2.519451 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+A09C -1.454825 15.128311 14.369843 +A10N -2.304201 15.451386 13.633525 +A11N 2.549203 16.559373 16.904514 +A12S 4.072705 15.928024 17.126670 +A13C 3.571677 14.275473 16.862677 +A14C 4.461975 13.188236 16.855644 +A15N 5.206842 12.287207 16.823994 +A01S 6.096066 9.434478 13.873750 +A02C 5.114264 10.877571 13.658991 +A03C 5.624548 12.202721 13.621035 +A04S 7.350926 12.592574 13.815180 +A05C 7.791479 11.348261 15.003572 +A06C 7.277443 10.080629 15.034130 +A07C 7.675206 9.154998 16.031409 +A08N 8.002107 8.369073 16.835151 +A09C 8.768157 11.748861 15.946282 +A10N 9.617533 12.071936 16.682600 +A11N 4.764129 13.179923 13.411611 +A12S 3.240627 12.548574 13.189455 +A13C 3.741655 10.896023 13.453448 +A14C 2.851357 9.808786 13.460481 +A15N 2.106490 8.907757 13.492131 +A01S 14.235319 14.221672 7.810525 +A02C 13.253518 12.778579 7.595766 +A03C 13.763802 11.453429 7.557810 +A04S 15.490180 11.063577 7.751955 +A05C 15.930733 12.307890 8.940347 +A06C 15.416696 13.575522 8.970905 +A07C 15.814458 14.501153 9.968184 +A08N 16.141359 15.287078 10.771926 +A09C 16.907410 11.907291 9.883058 +A10N 17.756786 11.584216 10.619376 +A11N 12.903384 10.476227 7.348386 +A12S 11.379882 11.107575 7.126230 +A13C 11.880909 12.760126 7.390223 +A14C 10.990610 13.847363 7.397255 +A15N 10.245743 14.748391 7.428905 +A01S 9.356520 17.601122 10.379150 +A02C 10.338321 16.158029 10.593909 +A03C 9.828037 14.832879 10.631865 +A04S 8.101659 14.443027 10.437720 +A05C 7.661106 15.687340 9.249328 +A06C 8.175143 16.954972 9.218770 +A07C 7.777381 17.880603 8.221491 +A08N 7.450480 18.666528 7.417749 +A09C 6.684429 15.286741 8.306617 +A10N 5.835053 14.963666 7.570299 +A11N 10.688455 13.855677 10.841289 +A12S 12.211957 14.487025 11.063445 +A13C 11.710930 16.139576 10.799452 +A14C 12.601229 17.226813 10.792420 +A15N 13.346096 18.127841 10.760770 +A01S 5.493373 19.572828 4.315925 +A02C 6.475175 21.015921 4.530684 +A03C 5.964891 22.341071 4.568640 +A04S 4.238513 22.730924 4.374495 +A05C 3.797960 21.486611 3.186103 +A06C 4.311996 20.218979 3.155545 +A07C 3.914233 19.293348 2.158266 +A08N 3.587332 18.507423 1.354524 +A09C 2.821282 21.887211 2.243393 +A10N 1.971906 22.210286 1.507075 +A11N 6.825310 23.318273 4.778064 +A12S 8.348812 22.686924 5.000220 +A13C 7.847784 21.034373 4.736227 +A14C 8.738082 19.947136 4.729194 +A15N 9.482949 19.046107 4.697544 +A01S 10.372173 16.193378 1.747300 +A02C 9.390371 17.636471 1.532541 +A03C 9.900655 18.961621 1.494585 +A04S 11.627033 19.351474 1.688730 +A05C 12.067586 18.107161 2.877122 +A06C 11.553550 16.839529 2.907680 +A07C 11.951313 15.913898 3.904959 +A08N 12.278214 15.127973 4.708701 +A09C 13.044264 18.507761 3.819832 +A10N 13.893640 18.830836 4.556150 +A11N 9.040236 19.938823 1.285161 +A12S 7.516734 19.307474 1.063005 +A13C 8.017762 17.654923 1.326998 +A14C 7.127464 16.567686 1.334031 +A15N 6.382597 15.666657 1.365681 +A01S 18.511427 20.980572 -4.315925 +A02C 17.529625 19.537479 -4.530684 +A03C 18.039909 18.212329 -4.568640 +A04S 19.766287 17.822476 -4.374495 +A05C 20.206840 19.066789 -3.186103 +A06C 19.692804 20.334421 -3.155545 +A07C 20.090567 21.260052 -2.158266 +A08N 20.417468 22.045977 -1.354524 +A09C 21.183518 18.666189 -2.243393 +A10N 22.032894 18.343114 -1.507075 +A11N 17.179490 17.235127 -4.778064 +A12S 15.655988 17.866476 -5.000220 +A13C 16.157016 19.519027 -4.736227 +A14C 15.266718 20.606264 -4.729194 +A15N 14.521851 21.507293 -4.697544 +A01S 13.632627 24.360022 -1.747300 +A02C 14.614429 22.916929 -1.532541 +A03C 14.104145 21.591779 -1.494585 +A04S 12.377767 21.201926 -1.688730 +A05C 11.937214 22.446239 -2.877122 +A06C 12.451250 23.713871 -2.907680 +A07C 12.053487 24.639502 -3.904959 +A08N 11.726586 25.425427 -4.708701 +A09C 10.960536 22.045639 -3.819832 +A10N 10.111160 21.722564 -4.556150 +A11N 14.964564 20.614577 -1.285161 +A12S 16.488066 21.245926 -1.063005 +A13C 15.987038 22.898477 -1.326998 +A14C 16.877336 23.985714 -1.334031 +A15N 17.622203 24.886743 -1.365681 +A01S 1.217266 19.572828 16.442375 +A02C 2.199068 21.015921 16.657134 +A03C 1.688784 22.341071 16.695090 +A04S -0.037594 22.730924 16.500945 +A05C -0.478147 21.486611 15.312553 +A06C 0.035889 20.218979 15.281995 +A07C -0.361874 19.293348 14.284716 +A08N -0.688775 18.507423 13.480974 +A09C -1.454825 21.887211 14.369843 +A10N -2.304201 22.210286 13.633525 +A11N 2.549203 23.318273 16.904514 +A12S 4.072705 22.686924 17.126670 +A13C 3.571677 21.034373 16.862677 +A14C 4.461975 19.947136 16.855644 +A15N 5.206842 19.046107 16.823994 +A01S 6.096066 16.193378 13.873750 +A02C 5.114264 17.636471 13.658991 +A03C 5.624548 18.961621 13.621035 +A04S 7.350926 19.351474 13.815180 +A05C 7.791479 18.107161 15.003572 +A06C 7.277443 16.839529 15.034130 +A07C 7.675206 15.913898 16.031409 +A08N 8.002107 15.127973 16.835151 +A09C 8.768157 18.507761 15.946282 +A10N 9.617533 18.830836 16.682600 +A11N 4.764129 19.938823 13.411611 +A12S 3.240627 19.307474 13.189455 +A13C 3.741655 17.654923 13.453448 +A14C 2.851357 16.567686 13.460481 +A15N 2.106490 15.666657 13.492131 +A01S 14.235319 20.980572 7.810525 +A02C 13.253518 19.537479 7.595766 +A03C 13.763802 18.212329 7.557810 +A04S 15.490180 17.822477 7.751955 +A05C 15.930733 19.066790 8.940347 +A06C 15.416696 20.334422 8.970905 +A07C 15.814458 21.260053 9.968184 +A08N 16.141359 22.045978 10.771926 +A09C 16.907410 18.666191 9.883058 +A10N 17.756786 18.343116 10.619376 +A11N 12.903384 17.235127 7.348386 +A12S 11.379882 17.866475 7.126230 +A13C 11.880909 19.519026 7.390223 +A14C 10.990610 20.606263 7.397255 +A15N 10.245743 21.507291 7.428905 +A01S 9.356520 24.360022 10.379150 +A02C 10.338321 22.916929 10.593909 +A03C 9.828037 21.591779 10.631865 +A04S 8.101659 21.201927 10.437720 +A05C 7.661106 22.446240 9.249328 +A06C 8.175143 23.713872 9.218770 +A07C 7.777381 24.639503 8.221491 +A08N 7.450480 25.425428 7.417749 +A09C 6.684429 22.045641 8.306617 +A10N 5.835053 21.722566 7.570299 +A11N 10.688455 20.614577 10.841289 +A12S 12.211957 21.245925 11.063445 +A13C 11.710930 22.898476 10.799452 +A14C 12.601229 23.985713 10.792420 +A15N 13.346096 24.886741 10.760770 + + + ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ + + PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 -4.083322 1.747300 + A02C -2.612029 -2.640229 1.532541 + A03C -2.101745 -1.315079 1.494585 + A04S -0.375367 -0.925226 1.688730 + A05C 0.065186 -2.169539 2.877122 + A06C -0.448850 -3.437171 2.907680 + A07C -0.051087 -4.362802 3.904959 + A08N 0.275814 -5.148727 4.708701 + A09C 1.041864 -1.768939 3.819832 + A10N 1.891240 -1.445864 4.556150 + A11N -2.962164 -0.337877 1.285161 + A12S -4.485666 -0.969226 1.063005 + A13C -3.984638 -2.621777 1.326998 + A14C -4.874936 -3.709014 1.334031 + A15N -5.619803 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 0.703872 -4.315925 + A02C 5.527225 -0.739221 -4.530684 + A03C 6.037509 -2.064371 -4.568640 + A04S 7.763887 -2.454224 -4.374495 + A05C 8.204440 -1.209911 -3.186103 + A06C 7.690404 0.057721 -3.155545 + A07C 8.088167 0.983352 -2.158266 + A08N 8.415068 1.769277 -1.354524 + A09C 9.181118 -1.610511 -2.243393 + A10N 10.030494 -1.933586 -1.507075 + A11N 5.177090 -3.041573 -4.778064 + A12S 3.653588 -2.410224 -5.000220 + A13C 4.154616 -0.757673 -4.736227 + A14C 3.264318 0.329564 -4.729194 + A15N 2.519451 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 + PAIRWISE POLARIZATION ENERGY -0.0000179945 + PAIRWISE DISPERSION ENERGY -0.0000258013 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0001957633 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 4.083322 -1.747300 + A02C 2.612029 2.640229 -1.532541 + A03C 2.101745 1.315079 -1.494585 + A04S 0.375367 0.925226 -1.688730 + A05C -0.065186 2.169539 -2.877122 + A06C 0.448850 3.437171 -2.907680 + A07C 0.051087 4.362802 -3.904959 + A08N -0.275814 5.148727 -4.708701 + A09C -1.041864 1.768939 -3.819832 + A10N -1.891240 1.445864 -4.556150 + A11N 2.962164 0.337877 -1.285161 + A12S 4.485666 0.969226 -1.063005 + A13C 3.984638 2.621777 -1.326998 + A14C 4.874936 3.709014 -1.334031 + A15N 5.619803 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064007 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068511 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 -0.703872 16.442375 + A02C -9.803332 0.739221 16.657134 + A03C -10.313616 2.064371 16.695090 + A04S -12.039994 2.454224 16.500945 + A05C -12.480547 1.209911 15.312553 + A06C -11.966511 -0.057721 15.281995 + A07C -12.364274 -0.983352 14.284716 + A08N -12.691175 -1.769277 13.480974 + A09C -13.457225 1.610511 14.369843 + A10N -14.306601 1.933586 13.633525 + A11N -9.453197 3.041573 16.904514 + A12S -7.929695 2.410224 17.126670 + A13C -8.430723 0.757673 16.862677 + A14C -7.540425 -0.329564 16.855644 + A15N -6.795558 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 -4.083322 13.873750 + A02C -6.888136 -2.640229 13.658991 + A03C -6.377852 -1.315079 13.621035 + A04S -4.651474 -0.925226 13.815180 + A05C -4.210921 -2.169539 15.003572 + A06C -4.724957 -3.437171 15.034130 + A07C -4.327194 -4.362802 16.031409 + A08N -4.000293 -5.148727 16.835151 + A09C -3.234243 -1.768939 15.946282 + A10N -2.384867 -1.445864 16.682600 + A11N -7.238271 -0.337877 13.411611 + A12S -8.761773 -0.969226 13.189455 + A13C -8.260745 -2.621777 13.453448 + A14C -9.151043 -3.709014 13.460481 + A15N -9.895910 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 0.703872 7.810525 + A02C 1.251118 -0.739221 7.595766 + A03C 1.761402 -2.064371 7.557810 + A04S 3.487780 -2.454223 7.751955 + A05C 3.928333 -1.209910 8.940347 + A06C 3.414296 0.057722 8.970905 + A07C 3.812058 0.983353 9.968184 + A08N 4.138959 1.769278 10.771926 + A09C 4.905010 -1.610509 9.883058 + A10N 5.754386 -1.933584 10.619376 + A11N 0.900984 -3.041573 7.348386 + A12S -0.622518 -2.410225 7.126230 + A13C -0.121491 -0.757674 7.390223 + A14C -1.011790 0.329563 7.397255 + A15N -1.756657 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 4.083322 10.379150 + A02C -1.664079 2.640229 10.593909 + A03C -2.174363 1.315079 10.631865 + A04S -3.900741 0.925227 10.437720 + A05C -4.341294 2.169540 9.249328 + A06C -3.827257 3.437172 9.218770 + A07C -4.225019 4.362803 8.221491 + A08N -4.551920 5.148728 7.417749 + A09C -5.317971 1.768941 8.306617 + A10N -6.167347 1.445866 7.570299 + A11N -1.313945 0.337877 10.841289 + A12S 0.209557 0.969225 11.063445 + A13C -0.291470 2.621776 10.799452 + A14C 0.598829 3.709013 10.792420 + A15N 1.343696 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 + PAIRWISE POLARIZATION ENERGY -0.0006619368 + PAIRWISE DISPERSION ENERGY -0.0102862849 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382206 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 6.055028 4.315925 + A02C -5.527225 7.498121 4.530684 + A03C -6.037509 8.823271 4.568640 + A04S -7.763887 9.213124 4.374495 + A05C -8.204440 7.968811 3.186103 + A06C -7.690404 6.701179 3.155545 + A07C -8.088167 5.775548 2.158266 + A08N -8.415068 4.989623 1.354524 + A09C -9.181118 8.369411 2.243393 + A10N -10.030494 8.692486 1.507075 + A11N -5.177090 9.800473 4.778064 + A12S -3.653588 9.169124 5.000220 + A13C -4.154616 7.516573 4.736227 + A14C -3.264318 6.429336 4.729194 + A15N -2.519451 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 2.675578 1.747300 + A02C -2.612029 4.118671 1.532541 + A03C -2.101745 5.443821 1.494585 + A04S -0.375367 5.833674 1.688730 + A05C 0.065186 4.589361 2.877122 + A06C -0.448850 3.321729 2.907680 + A07C -0.051087 2.396098 3.904959 + A08N 0.275814 1.610173 4.708701 + A09C 1.041864 4.989961 3.819832 + A10N 1.891240 5.313036 4.556150 + A11N -2.962164 6.421023 1.285161 + A12S -4.485666 5.789674 1.063005 + A13C -3.984638 4.137123 1.326998 + A14C -4.874936 3.049886 1.334031 + A15N -5.619803 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 + PAIRWISE POLARIZATION ENERGY -0.0000071418 + PAIRWISE DISPERSION ENERGY -0.0003825748 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0005066355 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 7.462772 -4.315925 + A02C 5.527225 6.019679 -4.530684 + A03C 6.037509 4.694529 -4.568640 + A04S 7.763887 4.304676 -4.374495 + A05C 8.204440 5.548989 -3.186103 + A06C 7.690404 6.816621 -3.155545 + A07C 8.088167 7.742252 -2.158266 + A08N 8.415068 8.528177 -1.354524 + A09C 9.181118 5.148389 -2.243393 + A10N 10.030494 4.825314 -1.507075 + A11N 5.177090 3.717327 -4.778064 + A12S 3.653588 4.348676 -5.000220 + A13C 4.154616 6.001227 -4.736227 + A14C 3.264318 7.088464 -4.729194 + A15N 2.519451 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 + PAIRWISE POLARIZATION ENERGY -0.0000012778 + PAIRWISE DISPERSION ENERGY -0.0000182021 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000439388 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 10.842222 -1.747300 + A02C 2.612029 9.399129 -1.532541 + A03C 2.101745 8.073979 -1.494585 + A04S 0.375367 7.684126 -1.688730 + A05C -0.065186 8.928439 -2.877122 + A06C 0.448850 10.196071 -2.907680 + A07C 0.051087 11.121702 -3.904959 + A08N -0.275814 11.907627 -4.708701 + A09C -1.041864 8.527839 -3.819832 + A10N -1.891240 8.204764 -4.556150 + A11N 2.962164 7.096777 -1.285161 + A12S 4.485666 7.728126 -1.063005 + A13C 3.984638 9.380677 -1.326998 + A14C 4.874936 10.467914 -1.334031 + A15N 5.619803 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 6.055028 16.442375 + A02C -9.803332 7.498121 16.657134 + A03C -10.313616 8.823271 16.695090 + A04S -12.039994 9.213124 16.500945 + A05C -12.480547 7.968811 15.312553 + A06C -11.966511 6.701179 15.281995 + A07C -12.364274 5.775548 14.284716 + A08N -12.691175 4.989623 13.480974 + A09C -13.457225 8.369411 14.369843 + A10N -14.306601 8.692486 13.633525 + A11N -9.453197 9.800473 16.904514 + A12S -7.929695 9.169124 17.126670 + A13C -8.430723 7.516573 16.862677 + A14C -7.540425 6.429336 16.855644 + A15N -6.795558 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 2.675578 13.873750 + A02C -6.888136 4.118671 13.658991 + A03C -6.377852 5.443821 13.621035 + A04S -4.651474 5.833674 13.815180 + A05C -4.210921 4.589361 15.003572 + A06C -4.724957 3.321729 15.034130 + A07C -4.327194 2.396098 16.031409 + A08N -4.000293 1.610173 16.835151 + A09C -3.234243 4.989961 15.946282 + A10N -2.384867 5.313036 16.682600 + A11N -7.238271 6.421023 13.411611 + A12S -8.761773 5.789674 13.189455 + A13C -8.260745 4.137123 13.453448 + A14C -9.151043 3.049886 13.460481 + A15N -9.895910 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 + PAIRWISE POLARIZATION ENERGY -0.0000019679 + PAIRWISE DISPERSION ENERGY -0.0000102120 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000181419 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 7.462772 7.810525 + A02C 1.251118 6.019679 7.595766 + A03C 1.761402 4.694529 7.557810 + A04S 3.487780 4.304677 7.751955 + A05C 3.928333 5.548990 8.940347 + A06C 3.414296 6.816622 8.970905 + A07C 3.812058 7.742253 9.968184 + A08N 4.138959 8.528178 10.771926 + A09C 4.905010 5.148391 9.883058 + A10N 5.754386 4.825316 10.619376 + A11N 0.900984 3.717327 7.348386 + A12S -0.622518 4.348675 7.126230 + A13C -0.121491 6.001226 7.390223 + A14C -1.011790 7.088463 7.397255 + A15N -1.756657 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 10.842222 10.379150 + A02C -1.664079 9.399129 10.593909 + A03C -2.174363 8.073979 10.631865 + A04S -3.900741 7.684127 10.437720 + A05C -4.341294 8.928440 9.249328 + A06C -3.827257 10.196072 9.218770 + A07C -4.225019 11.121703 8.221491 + A08N -4.551920 11.907628 7.417749 + A09C -5.317971 8.527841 8.306617 + A10N -6.167347 8.204766 7.570299 + A11N -1.313945 7.096777 10.841289 + A12S 0.209557 7.728125 11.063445 + A13C -0.291470 9.380676 10.799452 + A14C 0.598829 10.467913 10.792420 + A15N 1.343696 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 12.813928 4.315925 + A02C -5.527225 14.257021 4.530684 + A03C -6.037509 15.582171 4.568640 + A04S -7.763887 15.972024 4.374495 + A05C -8.204440 14.727711 3.186103 + A06C -7.690404 13.460079 3.155545 + A07C -8.088167 12.534448 2.158266 + A08N -8.415068 11.748523 1.354524 + A09C -9.181118 15.128311 2.243393 + A10N -10.030494 15.451386 1.507075 + A11N -5.177090 16.559373 4.778064 + A12S -3.653588 15.928024 5.000220 + A13C -4.154616 14.275473 4.736227 + A14C -3.264318 13.188236 4.729194 + A15N -2.519451 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 9.434478 1.747300 + A02C -2.612029 10.877571 1.532541 + A03C -2.101745 12.202721 1.494585 + A04S -0.375367 12.592574 1.688730 + A05C 0.065186 11.348261 2.877122 + A06C -0.448850 10.080629 2.907680 + A07C -0.051087 9.154998 3.904959 + A08N 0.275814 8.369073 4.708701 + A09C 1.041864 11.748861 3.819832 + A10N 1.891240 12.071936 4.556150 + A11N -2.962164 13.179923 1.285161 + A12S -4.485666 12.548574 1.063005 + A13C -3.984638 10.896023 1.326998 + A14C -4.874936 9.808786 1.334031 + A15N -5.619803 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 14.221672 -4.315925 + A02C 5.527225 12.778579 -4.530684 + A03C 6.037509 11.453429 -4.568640 + A04S 7.763887 11.063576 -4.374495 + A05C 8.204440 12.307889 -3.186103 + A06C 7.690404 13.575521 -3.155545 + A07C 8.088167 14.501152 -2.158266 + A08N 8.415068 15.287077 -1.354524 + A09C 9.181118 11.907289 -2.243393 + A10N 10.030494 11.584214 -1.507075 + A11N 5.177090 10.476227 -4.778064 + A12S 3.653588 11.107576 -5.000220 + A13C 4.154616 12.760127 -4.736227 + A14C 3.264318 13.847364 -4.729194 + A15N 2.519451 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 17.601122 -1.747300 + A02C 2.612029 16.158029 -1.532541 + A03C 2.101745 14.832879 -1.494585 + A04S 0.375367 14.443026 -1.688730 + A05C -0.065186 15.687339 -2.877122 + A06C 0.448850 16.954971 -2.907680 + A07C 0.051087 17.880602 -3.904959 + A08N -0.275814 18.666527 -4.708701 + A09C -1.041864 15.286739 -3.819832 + A10N -1.891240 14.963664 -4.556150 + A11N 2.962164 13.855677 -1.285161 + A12S 4.485666 14.487026 -1.063005 + A13C 3.984638 16.139577 -1.326998 + A14C 4.874936 17.226814 -1.334031 + A15N 5.619803 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 12.813928 16.442375 + A02C -9.803332 14.257021 16.657134 + A03C -10.313616 15.582171 16.695090 + A04S -12.039994 15.972024 16.500945 + A05C -12.480547 14.727711 15.312553 + A06C -11.966511 13.460079 15.281995 + A07C -12.364274 12.534448 14.284716 + A08N -12.691175 11.748523 13.480974 + A09C -13.457225 15.128311 14.369843 + A10N -14.306601 15.451386 13.633525 + A11N -9.453197 16.559373 16.904514 + A12S -7.929695 15.928024 17.126670 + A13C -8.430723 14.275473 16.862677 + A14C -7.540425 13.188236 16.855644 + A15N -6.795558 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 9.434478 13.873750 + A02C -6.888136 10.877571 13.658991 + A03C -6.377852 12.202721 13.621035 + A04S -4.651474 12.592574 13.815180 + A05C -4.210921 11.348261 15.003572 + A06C -4.724957 10.080629 15.034130 + A07C -4.327194 9.154998 16.031409 + A08N -4.000293 8.369073 16.835151 + A09C -3.234243 11.748861 15.946282 + A10N -2.384867 12.071936 16.682600 + A11N -7.238271 13.179923 13.411611 + A12S -8.761773 12.548574 13.189455 + A13C -8.260745 10.896023 13.453448 + A14C -9.151043 9.808786 13.460481 + A15N -9.895910 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 14.221672 7.810525 + A02C 1.251118 12.778579 7.595766 + A03C 1.761402 11.453429 7.557810 + A04S 3.487780 11.063577 7.751955 + A05C 3.928333 12.307890 8.940347 + A06C 3.414296 13.575522 8.970905 + A07C 3.812058 14.501153 9.968184 + A08N 4.138959 15.287078 10.771926 + A09C 4.905010 11.907291 9.883058 + A10N 5.754386 11.584216 10.619376 + A11N 0.900984 10.476227 7.348386 + A12S -0.622518 11.107575 7.126230 + A13C -0.121491 12.760126 7.390223 + A14C -1.011790 13.847363 7.397255 + A15N -1.756657 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 17.601122 10.379150 + A02C -1.664079 16.158029 10.593909 + A03C -2.174363 14.832879 10.631865 + A04S -3.900741 14.443027 10.437720 + A05C -4.341294 15.687340 9.249328 + A06C -3.827257 16.954972 9.218770 + A07C -4.225019 17.880603 8.221491 + A08N -4.551920 18.666528 7.417749 + A09C -5.317971 15.286741 8.306617 + A10N -6.167347 14.963666 7.570299 + A11N -1.313945 13.855677 10.841289 + A12S 0.209557 14.487025 11.063445 + A13C -0.291470 16.139576 10.799452 + A14C 0.598829 17.226813 10.792420 + A15N 1.343696 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -6.509027 19.572828 4.315925 + A02C -5.527225 21.015921 4.530684 + A03C -6.037509 22.341071 4.568640 + A04S -7.763887 22.730924 4.374495 + A05C -8.204440 21.486611 3.186103 + A06C -7.690404 20.218979 3.155545 + A07C -8.088167 19.293348 2.158266 + A08N -8.415068 18.507423 1.354524 + A09C -9.181118 21.887211 2.243393 + A10N -10.030494 22.210286 1.507075 + A11N -5.177090 23.318273 4.778064 + A12S -3.653588 22.686924 5.000220 + A13C -4.154616 21.034373 4.736227 + A14C -3.264318 19.947136 4.729194 + A15N -2.519451 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 + PAIRWISE POLARIZATION ENERGY -0.0004115679 + PAIRWISE DISPERSION ENERGY -0.0090620393 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0128738257 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -1.630227 16.193378 1.747300 + A02C -2.612029 17.636471 1.532541 + A03C -2.101745 18.961621 1.494585 + A04S -0.375367 19.351474 1.688730 + A05C 0.065186 18.107161 2.877122 + A06C -0.448850 16.839529 2.907680 + A07C -0.051087 15.913898 3.904959 + A08N 0.275814 15.127973 4.708701 + A09C 1.041864 18.507761 3.819832 + A10N 1.891240 18.830836 4.556150 + A11N -2.962164 19.938823 1.285161 + A12S -4.485666 19.307474 1.063005 + A13C -3.984638 17.654923 1.326998 + A14C -4.874936 16.567686 1.334031 + A15N -5.619803 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 6.509027 20.980572 -4.315925 + A02C 5.527225 19.537479 -4.530684 + A03C 6.037509 18.212329 -4.568640 + A04S 7.763887 17.822476 -4.374495 + A05C 8.204440 19.066789 -3.186103 + A06C 7.690404 20.334421 -3.155545 + A07C 8.088167 21.260052 -2.158266 + A08N 8.415068 22.045977 -1.354524 + A09C 9.181118 18.666189 -2.243393 + A10N 10.030494 18.343114 -1.507075 + A11N 5.177090 17.235127 -4.778064 + A12S 3.653588 17.866476 -5.000220 + A13C 4.154616 19.519027 -4.736227 + A14C 3.264318 20.606264 -4.729194 + A15N 2.519451 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 + PAIRWISE POLARIZATION ENERGY -0.0000052238 + PAIRWISE DISPERSION ENERGY -0.0000119700 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000730222 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 1.630227 24.360022 -1.747300 + A02C 2.612029 22.916929 -1.532541 + A03C 2.101745 21.591779 -1.494585 + A04S 0.375367 21.201926 -1.688730 + A05C -0.065186 22.446239 -2.877122 + A06C 0.448850 23.713871 -2.907680 + A07C 0.051087 24.639502 -3.904959 + A08N -0.275814 25.425427 -4.708701 + A09C -1.041864 22.045639 -3.819832 + A10N -1.891240 21.722564 -4.556150 + A11N 2.962164 20.614577 -1.285161 + A12S 4.485666 21.245926 -1.063005 + A13C 3.984638 22.898477 -1.326998 + A14C 4.874936 23.985714 -1.334031 + A15N 5.619803 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -10.785134 19.572828 16.442375 + A02C -9.803332 21.015921 16.657134 + A03C -10.313616 22.341071 16.695090 + A04S -12.039994 22.730924 16.500945 + A05C -12.480547 21.486611 15.312553 + A06C -11.966511 20.218979 15.281995 + A07C -12.364274 19.293348 14.284716 + A08N -12.691175 18.507423 13.480974 + A09C -13.457225 21.887211 14.369843 + A10N -14.306601 22.210286 13.633525 + A11N -9.453197 23.318273 16.904514 + A12S -7.929695 22.686924 17.126670 + A13C -8.430723 21.034373 16.862677 + A14C -7.540425 19.947136 16.855644 + A15N -6.795558 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S -5.906334 16.193378 13.873750 + A02C -6.888136 17.636471 13.658991 + A03C -6.377852 18.961621 13.621035 + A04S -4.651474 19.351474 13.815180 + A05C -4.210921 18.107161 15.003572 + A06C -4.724957 16.839529 15.034130 + A07C -4.327194 15.913898 16.031409 + A08N -4.000293 15.127973 16.835151 + A09C -3.234243 18.507761 15.946282 + A10N -2.384867 18.830836 16.682600 + A11N -7.238271 19.938823 13.411611 + A12S -8.761773 19.307474 13.189455 + A13C -8.260745 17.654923 13.453448 + A14C -9.151043 16.567686 13.460481 + A15N -9.895910 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 2.232919 20.980572 7.810525 + A02C 1.251118 19.537479 7.595766 + A03C 1.761402 18.212329 7.557810 + A04S 3.487780 17.822477 7.751955 + A05C 3.928333 19.066790 8.940347 + A06C 3.414296 20.334422 8.970905 + A07C 3.812058 21.260053 9.968184 + A08N 4.138959 22.045978 10.771926 + A09C 4.905010 18.666191 9.883058 + A10N 5.754386 18.343116 10.619376 + A11N 0.900984 17.235127 7.348386 + A12S -0.622518 17.866475 7.126230 + A13C -0.121491 19.519026 7.390223 + A14C -1.011790 20.606263 7.397255 + A15N -1.756657 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S -2.645880 24.360022 10.379150 + A02C -1.664079 22.916929 10.593909 + A03C -2.174363 21.591779 10.631865 + A04S -3.900741 21.201927 10.437720 + A05C -4.341294 22.446240 9.249328 + A06C -3.827257 23.713872 9.218770 + A07C -4.225019 24.639503 8.221491 + A08N -4.551920 25.425428 7.417749 + A09C -5.317971 22.045641 8.306617 + A10N -6.167347 21.722566 7.570299 + A11N -1.313945 20.614577 10.841289 + A12S 0.209557 21.245925 11.063445 + A13C -0.291470 22.898476 10.799452 + A14C 0.598829 23.985713 10.792420 + A15N 1.343696 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 + PAIRWISE POLARIZATION ENERGY -0.0010313923 + PAIRWISE DISPERSION ENERGY -0.0036105593 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487114 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 -0.703872 4.315925 + A02C 6.475175 0.739221 4.530684 + A03C 5.964891 2.064371 4.568640 + A04S 4.238513 2.454224 4.374495 + A05C 3.797960 1.209911 3.186103 + A06C 4.311996 -0.057721 3.155545 + A07C 3.914233 -0.983352 2.158266 + A08N 3.587332 -1.769277 1.354524 + A09C 2.821282 1.610511 2.243393 + A10N 1.971906 1.933586 1.507075 + A11N 6.825310 3.041573 4.778064 + A12S 8.348812 2.410224 5.000220 + A13C 7.847784 0.757673 4.736227 + A14C 8.738082 -0.329564 4.729194 + A15N 9.482949 -1.230593 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 -4.083322 1.747300 + A02C 9.390371 -2.640229 1.532541 + A03C 9.900655 -1.315079 1.494585 + A04S 11.627033 -0.925226 1.688730 + A05C 12.067586 -2.169539 2.877122 + A06C 11.553550 -3.437171 2.907680 + A07C 11.951313 -4.362802 3.904959 + A08N 12.278214 -5.148727 4.708701 + A09C 13.044264 -1.768939 3.819832 + A10N 13.893640 -1.445864 4.556150 + A11N 9.040236 -0.337877 1.285161 + A12S 7.516734 -0.969226 1.063005 + A13C 8.017762 -2.621777 1.326998 + A14C 7.127464 -3.709014 1.334031 + A15N 6.382597 -4.610043 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 0.703872 -4.315925 + A02C 17.529625 -0.739221 -4.530684 + A03C 18.039909 -2.064371 -4.568640 + A04S 19.766287 -2.454224 -4.374495 + A05C 20.206840 -1.209911 -3.186103 + A06C 19.692804 0.057721 -3.155545 + A07C 20.090567 0.983352 -2.158266 + A08N 20.417468 1.769277 -1.354524 + A09C 21.183518 -1.610511 -2.243393 + A10N 22.032894 -1.933586 -1.507075 + A11N 17.179490 -3.041573 -4.778064 + A12S 15.655988 -2.410224 -5.000220 + A13C 16.157016 -0.757673 -4.736227 + A14C 15.266718 0.329564 -4.729194 + A15N 14.521851 1.230593 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 4.083322 -1.747300 + A02C 14.614429 2.640229 -1.532541 + A03C 14.104145 1.315079 -1.494585 + A04S 12.377767 0.925226 -1.688730 + A05C 11.937214 2.169539 -2.877122 + A06C 12.451250 3.437171 -2.907680 + A07C 12.053487 4.362802 -3.904959 + A08N 11.726586 5.148727 -4.708701 + A09C 10.960536 1.768939 -3.819832 + A10N 10.111160 1.445864 -4.556150 + A11N 14.964564 0.337877 -1.285161 + A12S 16.488066 0.969226 -1.063005 + A13C 15.987038 2.621777 -1.326998 + A14C 16.877336 3.709014 -1.334031 + A15N 17.622203 4.610043 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 + PAIRWISE POLARIZATION ENERGY -0.0006619356 + PAIRWISE DISPERSION ENERGY -0.0102862817 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0150382180 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 -0.703872 16.442375 + A02C 2.199068 0.739221 16.657134 + A03C 1.688784 2.064371 16.695090 + A04S -0.037594 2.454224 16.500945 + A05C -0.478147 1.209911 15.312553 + A06C 0.035889 -0.057721 15.281995 + A07C -0.361874 -0.983352 14.284716 + A08N -0.688775 -1.769277 13.480974 + A09C -1.454825 1.610511 14.369843 + A10N -2.304201 1.933586 13.633525 + A11N 2.549203 3.041573 16.904514 + A12S 4.072705 2.410224 17.126670 + A13C 3.571677 0.757673 16.862677 + A14C 4.461975 -0.329564 16.855644 + A15N 5.206842 -1.230593 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 -4.083322 13.873750 + A02C 5.114264 -2.640229 13.658991 + A03C 5.624548 -1.315079 13.621035 + A04S 7.350926 -0.925226 13.815180 + A05C 7.791479 -2.169539 15.003572 + A06C 7.277443 -3.437171 15.034130 + A07C 7.675206 -4.362802 16.031409 + A08N 8.002107 -5.148727 16.835151 + A09C 8.768157 -1.768939 15.946282 + A10N 9.617533 -1.445864 16.682600 + A11N 4.764129 -0.337877 13.411611 + A12S 3.240627 -0.969226 13.189455 + A13C 3.741655 -2.621777 13.453448 + A14C 2.851357 -3.709014 13.460481 + A15N 2.106490 -4.610043 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 0.703872 7.810525 + A02C 13.253518 -0.739221 7.595766 + A03C 13.763802 -2.064371 7.557810 + A04S 15.490180 -2.454223 7.751955 + A05C 15.930733 -1.209910 8.940347 + A06C 15.416696 0.057722 8.970905 + A07C 15.814458 0.983353 9.968184 + A08N 16.141359 1.769278 10.771926 + A09C 16.907410 -1.610509 9.883058 + A10N 17.756786 -1.933584 10.619376 + A11N 12.903384 -3.041573 7.348386 + A12S 11.379882 -2.410225 7.126230 + A13C 11.880909 -0.757674 7.390223 + A14C 10.990610 0.329563 7.397255 + A15N 10.245743 1.230591 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 4.083322 10.379150 + A02C 10.338321 2.640229 10.593909 + A03C 9.828037 1.315079 10.631865 + A04S 8.101659 0.925227 10.437720 + A05C 7.661106 2.169540 9.249328 + A06C 8.175143 3.437172 9.218770 + A07C 7.777381 4.362803 8.221491 + A08N 7.450480 5.148728 7.417749 + A09C 6.684429 1.768941 8.306617 + A10N 5.835053 1.445866 7.570299 + A11N 10.688455 0.337877 10.841289 + A12S 12.211957 0.969225 11.063445 + A13C 11.710930 2.621776 10.799452 + A14C 12.601229 3.709013 10.792420 + A15N 13.346096 4.610041 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 + PAIRWISE POLARIZATION ENERGY 0.0000024710 + PAIRWISE DISPERSION ENERGY -0.0000064008 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000068512 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 6.055028 4.315925 + A02C 6.475175 7.498121 4.530684 + A03C 5.964891 8.823271 4.568640 + A04S 4.238513 9.213124 4.374495 + A05C 3.797960 7.968811 3.186103 + A06C 4.311996 6.701179 3.155545 + A07C 3.914233 5.775548 2.158266 + A08N 3.587332 4.989623 1.354524 + A09C 2.821282 8.369411 2.243393 + A10N 1.971906 8.692486 1.507075 + A11N 6.825310 9.800473 4.778064 + A12S 8.348812 9.169124 5.000220 + A13C 7.847784 7.516573 4.736227 + A14C 8.738082 6.429336 4.729194 + A15N 9.482949 5.528307 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 2.675578 1.747300 + A02C 9.390371 4.118671 1.532541 + A03C 9.900655 5.443821 1.494585 + A04S 11.627033 5.833674 1.688730 + A05C 12.067586 4.589361 2.877122 + A06C 11.553550 3.321729 2.907680 + A07C 11.951313 2.396098 3.904959 + A08N 12.278214 1.610173 4.708701 + A09C 13.044264 4.989961 3.819832 + A10N 13.893640 5.313036 4.556150 + A11N 9.040236 6.421023 1.285161 + A12S 7.516734 5.789674 1.063005 + A13C 8.017762 4.137123 1.326998 + A14C 7.127464 3.049886 1.334031 + A15N 6.382597 2.148857 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 + PAIRWISE POLARIZATION ENERGY 0.0000049121 + PAIRWISE DISPERSION ENERGY -0.0000178991 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000552323 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 7.462772 -4.315925 + A02C 17.529625 6.019679 -4.530684 + A03C 18.039909 4.694529 -4.568640 + A04S 19.766287 4.304676 -4.374495 + A05C 20.206840 5.548989 -3.186103 + A06C 19.692804 6.816621 -3.155545 + A07C 20.090567 7.742252 -2.158266 + A08N 20.417468 8.528177 -1.354524 + A09C 21.183518 5.148389 -2.243393 + A10N 22.032894 4.825314 -1.507075 + A11N 17.179490 3.717327 -4.778064 + A12S 15.655988 4.348676 -5.000220 + A13C 16.157016 6.001227 -4.736227 + A14C 15.266718 7.088464 -4.729194 + A15N 14.521851 7.989493 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 10.842222 -1.747300 + A02C 14.614429 9.399129 -1.532541 + A03C 14.104145 8.073979 -1.494585 + A04S 12.377767 7.684126 -1.688730 + A05C 11.937214 8.928439 -2.877122 + A06C 12.451250 10.196071 -2.907680 + A07C 12.053487 11.121702 -3.904959 + A08N 11.726586 11.907627 -4.708701 + A09C 10.960536 8.527839 -3.819832 + A10N 10.111160 8.204764 -4.556150 + A11N 14.964564 7.096777 -1.285161 + A12S 16.488066 7.728126 -1.063005 + A13C 15.987038 9.380677 -1.326998 + A14C 16.877336 10.467914 -1.334031 + A15N 17.622203 11.368943 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 6.055028 16.442375 + A02C 2.199068 7.498121 16.657134 + A03C 1.688784 8.823271 16.695090 + A04S -0.037594 9.213124 16.500945 + A05C -0.478147 7.968811 15.312553 + A06C 0.035889 6.701179 15.281995 + A07C -0.361874 5.775548 14.284716 + A08N -0.688775 4.989623 13.480974 + A09C -1.454825 8.369411 14.369843 + A10N -2.304201 8.692486 13.633525 + A11N 2.549203 9.800473 16.904514 + A12S 4.072705 9.169124 17.126670 + A13C 3.571677 7.516573 16.862677 + A14C 4.461975 6.429336 16.855644 + A15N 5.206842 5.528307 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 2.675578 13.873750 + A02C 5.114264 4.118671 13.658991 + A03C 5.624548 5.443821 13.621035 + A04S 7.350926 5.833674 13.815180 + A05C 7.791479 4.589361 15.003572 + A06C 7.277443 3.321729 15.034130 + A07C 7.675206 2.396098 16.031409 + A08N 8.002107 1.610173 16.835151 + A09C 8.768157 4.989961 15.946282 + A10N 9.617533 5.313036 16.682600 + A11N 4.764129 6.421023 13.411611 + A12S 3.240627 5.789674 13.189455 + A13C 3.741655 4.137123 13.453448 + A14C 2.851357 3.049886 13.460481 + A15N 2.106490 2.148857 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 + PAIRWISE POLARIZATION ENERGY -0.0000000235 + PAIRWISE DISPERSION ENERGY -0.0000000269 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000000438 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 7.462772 7.810525 + A02C 13.253518 6.019679 7.595766 + A03C 13.763802 4.694529 7.557810 + A04S 15.490180 4.304677 7.751955 + A05C 15.930733 5.548990 8.940347 + A06C 15.416696 6.816622 8.970905 + A07C 15.814458 7.742253 9.968184 + A08N 16.141359 8.528178 10.771926 + A09C 16.907410 5.148391 9.883058 + A10N 17.756786 4.825316 10.619376 + A11N 12.903384 3.717327 7.348386 + A12S 11.379882 4.348675 7.126230 + A13C 11.880909 6.001226 7.390223 + A14C 10.990610 7.088463 7.397255 + A15N 10.245743 7.989491 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 10.842222 10.379150 + A02C 10.338321 9.399129 10.593909 + A03C 9.828037 8.073979 10.631865 + A04S 8.101659 7.684127 10.437720 + A05C 7.661106 8.928440 9.249328 + A06C 8.175143 10.196072 9.218770 + A07C 7.777381 11.121703 8.221491 + A08N 7.450480 11.907628 7.417749 + A09C 6.684429 8.527841 8.306617 + A10N 5.835053 8.204766 7.570299 + A11N 10.688455 7.096777 10.841289 + A12S 12.211957 7.728125 11.063445 + A13C 11.710930 9.380676 10.799452 + A14C 12.601229 10.467913 10.792420 + A15N 13.346096 11.368941 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 12.813928 4.315925 + A02C 6.475175 14.257021 4.530684 + A03C 5.964891 15.582171 4.568640 + A04S 4.238513 15.972024 4.374495 + A05C 3.797960 14.727711 3.186103 + A06C 4.311996 13.460079 3.155545 + A07C 3.914233 12.534448 2.158266 + A08N 3.587332 11.748523 1.354524 + A09C 2.821282 15.128311 2.243393 + A10N 1.971906 15.451386 1.507075 + A11N 6.825310 16.559373 4.778064 + A12S 8.348812 15.928024 5.000220 + A13C 7.847784 14.275473 4.736227 + A14C 8.738082 13.188236 4.729194 + A15N 9.482949 12.287207 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 9.434478 1.747300 + A02C 9.390371 10.877571 1.532541 + A03C 9.900655 12.202721 1.494585 + A04S 11.627033 12.592574 1.688730 + A05C 12.067586 11.348261 2.877122 + A06C 11.553550 10.080629 2.907680 + A07C 11.951313 9.154998 3.904959 + A08N 12.278214 8.369073 4.708701 + A09C 13.044264 11.748861 3.819832 + A10N 13.893640 12.071936 4.556150 + A11N 9.040236 13.179923 1.285161 + A12S 7.516734 12.548574 1.063005 + A13C 8.017762 10.896023 1.326998 + A14C 7.127464 9.808786 1.334031 + A15N 6.382597 8.907757 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 14.221672 -4.315925 + A02C 17.529625 12.778579 -4.530684 + A03C 18.039909 11.453429 -4.568640 + A04S 19.766287 11.063576 -4.374495 + A05C 20.206840 12.307889 -3.186103 + A06C 19.692804 13.575521 -3.155545 + A07C 20.090567 14.501152 -2.158266 + A08N 20.417468 15.287077 -1.354524 + A09C 21.183518 11.907289 -2.243393 + A10N 22.032894 11.584214 -1.507075 + A11N 17.179490 10.476227 -4.778064 + A12S 15.655988 11.107576 -5.000220 + A13C 16.157016 12.760127 -4.736227 + A14C 15.266718 13.847364 -4.729194 + A15N 14.521851 14.748393 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 17.601122 -1.747300 + A02C 14.614429 16.158029 -1.532541 + A03C 14.104145 14.832879 -1.494585 + A04S 12.377767 14.443026 -1.688730 + A05C 11.937214 15.687339 -2.877122 + A06C 12.451250 16.954971 -2.907680 + A07C 12.053487 17.880602 -3.904959 + A08N 11.726586 18.666527 -4.708701 + A09C 10.960536 15.286739 -3.819832 + A10N 10.111160 14.963664 -4.556150 + A11N 14.964564 13.855677 -1.285161 + A12S 16.488066 14.487026 -1.063005 + A13C 15.987038 16.139577 -1.326998 + A14C 16.877336 17.226814 -1.334031 + A15N 17.622203 18.127843 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 12.813928 16.442375 + A02C 2.199068 14.257021 16.657134 + A03C 1.688784 15.582171 16.695090 + A04S -0.037594 15.972024 16.500945 + A05C -0.478147 14.727711 15.312553 + A06C 0.035889 13.460079 15.281995 + A07C -0.361874 12.534448 14.284716 + A08N -0.688775 11.748523 13.480974 + A09C -1.454825 15.128311 14.369843 + A10N -2.304201 15.451386 13.633525 + A11N 2.549203 16.559373 16.904514 + A12S 4.072705 15.928024 17.126670 + A13C 3.571677 14.275473 16.862677 + A14C 4.461975 13.188236 16.855644 + A15N 5.206842 12.287207 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 9.434478 13.873750 + A02C 5.114264 10.877571 13.658991 + A03C 5.624548 12.202721 13.621035 + A04S 7.350926 12.592574 13.815180 + A05C 7.791479 11.348261 15.003572 + A06C 7.277443 10.080629 15.034130 + A07C 7.675206 9.154998 16.031409 + A08N 8.002107 8.369073 16.835151 + A09C 8.768157 11.748861 15.946282 + A10N 9.617533 12.071936 16.682600 + A11N 4.764129 13.179923 13.411611 + A12S 3.240627 12.548574 13.189455 + A13C 3.741655 10.896023 13.453448 + A14C 2.851357 9.808786 13.460481 + A15N 2.106490 8.907757 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 14.221672 7.810525 + A02C 13.253518 12.778579 7.595766 + A03C 13.763802 11.453429 7.557810 + A04S 15.490180 11.063577 7.751955 + A05C 15.930733 12.307890 8.940347 + A06C 15.416696 13.575522 8.970905 + A07C 15.814458 14.501153 9.968184 + A08N 16.141359 15.287078 10.771926 + A09C 16.907410 11.907291 9.883058 + A10N 17.756786 11.584216 10.619376 + A11N 12.903384 10.476227 7.348386 + A12S 11.379882 11.107575 7.126230 + A13C 11.880909 12.760126 7.390223 + A14C 10.990610 13.847363 7.397255 + A15N 10.245743 14.748391 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 17.601122 10.379150 + A02C 10.338321 16.158029 10.593909 + A03C 9.828037 14.832879 10.631865 + A04S 8.101659 14.443027 10.437720 + A05C 7.661106 15.687340 9.249328 + A06C 8.175143 16.954972 9.218770 + A07C 7.777381 17.880603 8.221491 + A08N 7.450480 18.666528 7.417749 + A09C 6.684429 15.286741 8.306617 + A10N 5.835053 14.963666 7.570299 + A11N 10.688455 13.855677 10.841289 + A12S 12.211957 14.487025 11.063445 + A13C 11.710930 16.139576 10.799452 + A14C 12.601229 17.226813 10.792420 + A15N 13.346096 18.127841 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 5.493373 19.572828 4.315925 + A02C 6.475175 21.015921 4.530684 + A03C 5.964891 22.341071 4.568640 + A04S 4.238513 22.730924 4.374495 + A05C 3.797960 21.486611 3.186103 + A06C 4.311996 20.218979 3.155545 + A07C 3.914233 19.293348 2.158266 + A08N 3.587332 18.507423 1.354524 + A09C 2.821282 21.887211 2.243393 + A10N 1.971906 22.210286 1.507075 + A11N 6.825310 23.318273 4.778064 + A12S 8.348812 22.686924 5.000220 + A13C 7.847784 21.034373 4.736227 + A14C 8.738082 19.947136 4.729194 + A15N 9.482949 19.046107 4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 10.372173 16.193378 1.747300 + A02C 9.390371 17.636471 1.532541 + A03C 9.900655 18.961621 1.494585 + A04S 11.627033 19.351474 1.688730 + A05C 12.067586 18.107161 2.877122 + A06C 11.553550 16.839529 2.907680 + A07C 11.951313 15.913898 3.904959 + A08N 12.278214 15.127973 4.708701 + A09C 13.044264 18.507761 3.819832 + A10N 13.893640 18.830836 4.556150 + A11N 9.040236 19.938823 1.285161 + A12S 7.516734 19.307474 1.063005 + A13C 8.017762 17.654923 1.326998 + A14C 7.127464 16.567686 1.334031 + A15N 6.382597 15.666657 1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 18.511427 20.980572 -4.315925 + A02C 17.529625 19.537479 -4.530684 + A03C 18.039909 18.212329 -4.568640 + A04S 19.766287 17.822476 -4.374495 + A05C 20.206840 19.066789 -3.186103 + A06C 19.692804 20.334421 -3.155545 + A07C 20.090567 21.260052 -2.158266 + A08N 20.417468 22.045977 -1.354524 + A09C 21.183518 18.666189 -2.243393 + A10N 22.032894 18.343114 -1.507075 + A11N 17.179490 17.235127 -4.778064 + A12S 15.655988 17.866476 -5.000220 + A13C 16.157016 19.519027 -4.736227 + A14C 15.266718 20.606264 -4.729194 + A15N 14.521851 21.507293 -4.697544 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 13.632627 24.360022 -1.747300 + A02C 14.614429 22.916929 -1.532541 + A03C 14.104145 21.591779 -1.494585 + A04S 12.377767 21.201926 -1.688730 + A05C 11.937214 22.446239 -2.877122 + A06C 12.451250 23.713871 -2.907680 + A07C 12.053487 24.639502 -3.904959 + A08N 11.726586 25.425427 -4.708701 + A09C 10.960536 22.045639 -3.819832 + A10N 10.111160 21.722564 -4.556150 + A11N 14.964564 20.614577 -1.285161 + A12S 16.488066 21.245926 -1.063005 + A13C 15.987038 22.898477 -1.326998 + A14C 16.877336 23.985714 -1.334031 + A15N 17.622203 24.886743 -1.365681 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 + PAIRWISE POLARIZATION ENERGY -0.0010314033 + PAIRWISE DISPERSION ENERGY -0.0036105715 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0100487565 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 1.217266 19.572828 16.442375 + A02C 2.199068 21.015921 16.657134 + A03C 1.688784 22.341071 16.695090 + A04S -0.037594 22.730924 16.500945 + A05C -0.478147 21.486611 15.312553 + A06C 0.035889 20.218979 15.281995 + A07C -0.361874 19.293348 14.284716 + A08N -0.688775 18.507423 13.480974 + A09C -1.454825 21.887211 14.369843 + A10N -2.304201 22.210286 13.633525 + A11N 2.549203 23.318273 16.904514 + A12S 4.072705 22.686924 17.126670 + A13C 3.571677 21.034373 16.862677 + A14C 4.461975 19.947136 16.855644 + A15N 5.206842 19.046107 16.823994 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_1_L + A01S 6.096066 16.193378 13.873750 + A02C 5.114264 17.636471 13.658991 + A03C 5.624548 18.961621 13.621035 + A04S 7.350926 19.351474 13.815180 + A05C 7.791479 18.107161 15.003572 + A06C 7.277443 16.839529 15.034130 + A07C 7.675206 15.913898 16.031409 + A08N 8.002107 15.127973 16.835151 + A09C 8.768157 18.507761 15.946282 + A10N 9.617533 18.830836 16.682600 + A11N 4.764129 19.938823 13.411611 + A12S 3.240627 19.307474 13.189455 + A13C 3.741655 17.654923 13.453448 + A14C 2.851357 16.567686 13.460481 + A15N 2.106490 15.666657 13.492131 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 14.235319 20.980572 7.810525 + A02C 13.253518 19.537479 7.595766 + A03C 13.763802 18.212329 7.557810 + A04S 15.490180 17.822477 7.751955 + A05C 15.930733 19.066790 8.940347 + A06C 15.416696 20.334422 8.970905 + A07C 15.814458 21.260053 9.968184 + A08N 16.141359 22.045978 10.771926 + A09C 16.907410 18.666191 9.883058 + A10N 17.756786 18.343116 10.619376 + A11N 12.903384 17.235127 7.348386 + A12S 11.379882 17.866475 7.126230 + A13C 11.880909 19.519026 7.390223 + A14C 10.990610 20.606263 7.397255 + A15N 10.245743 21.507291 7.428905 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 + PAIRWISE POLARIZATION ENERGY 0.0000000000 + PAIRWISE DISPERSION ENERGY 0.0000000000 + PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY 0.0000000000 + + --------------------------------------------------------- + PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) +fragment XXII_exp_N2_2_L + A01S 9.356520 24.360022 10.379150 + A02C 10.338321 22.916929 10.593909 + A03C 9.828037 21.591779 10.631865 + A04S 8.101659 21.201927 10.437720 + A05C 7.661106 22.446240 9.249328 + A06C 8.175143 23.713872 9.218770 + A07C 7.777381 24.639503 8.221491 + A08N 7.450480 25.425428 7.417749 + A09C 6.684429 22.045641 8.306617 + A10N 5.835053 21.722566 7.570299 + A11N 10.688455 20.614577 10.841289 + A12S 12.211957 21.245925 11.063445 + A13C 11.710930 22.898476 10.799452 + A14C 12.601229 23.985713 10.792420 + A15N 13.346096 24.886741 10.760770 + +fragment XXII_exp_N2_1_L + A01S -6.509027 -0.703872 4.315925 + A02C -5.527225 0.739221 4.530684 + A03C -6.037509 2.064371 4.568640 + A04S -7.763887 2.454224 4.374495 + A05C -8.204440 1.209911 3.186103 + A06C -7.690404 -0.057721 3.155545 + A07C -8.088167 -0.983352 2.158266 + A08N -8.415068 -1.769277 1.354524 + A09C -9.181118 1.610511 2.243393 + A10N -10.030494 1.933586 1.507075 + A11N -5.177090 3.041573 4.778064 + A12S -3.653588 2.410224 5.000220 + A13C -4.154616 0.757673 4.736227 + A14C -3.264318 -0.329564 4.729194 + A15N -2.519451 -1.230593 4.697544 + + PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) + PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 + PAIRWISE POLARIZATION ENERGY -0.0000001393 + PAIRWISE DISPERSION ENERGY -0.0000036522 + PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 + PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 + PAIRWISE TOTAL ENERGY -0.0000049209 + + --------------------------------------------------------- + LATTICE ENERGY COMPONENTS (ATOMIC UNITS) + LATTICE ELECTROSTATIC ENERGY -0.0314930783 + LATTICE POLARIZATION ENERGY -0.0042380789 + LATTICE DISPERSION ENERGY -0.0468152806 + LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 + LATTICE CHARGE PENETRATION ENERGY 0.0000000000 + LATTICE TOTAL ENERGY -0.0771695994 + + + ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -1.0077783658 + POLARIZATION ENERGY -0.1356187024 + DISPERSION ENERGY -1.4980889525 + EXCHANGE REPULSION ENERGY 0.1720592008 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -2.4694268199 + + +SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:37 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_1.out.x b/tests/torch_efp_1.out.x new file mode 100644 index 00000000..3d8235ca --- /dev/null +++ b/tests/torch_efp_1.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_1.out.y b/tests/torch_efp_1.out.y new file mode 100644 index 00000000..e994fbae --- /dev/null +++ b/tests/torch_efp_1.out.y @@ -0,0 +1,2030 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:38 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717119 0.013446 -0.000001 +A02O2 0.678635 -0.063043 -0.000001 +A03H3 -1.094134 0.520396 0.883227 +A04H4 -1.094993 -0.998593 -0.000048 +A05H5 -1.094156 0.520490 -0.883163 +A06H6 1.051482 0.798141 0.100000 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0058236599 + POLARIZATION ENERGY -0.0006268233 + DISPERSION ENERGY -0.0023411920 + EXCHANGE REPULSION ENERGY 0.0061976931 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006309743 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6797036886 + + TOTAL ENERGY -115.6712813253 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0079958818 + MAXIMUM GRADIENT 0.0210249823 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717627 0.017593 0.000806 +A02O2 0.681255 -0.080822 -0.000294 +A03H3 -1.099421 0.523555 0.889534 +A04H4 -1.096715 -1.005345 0.000005 +A05H5 -1.098759 0.523538 -0.889782 +A06H6 1.056544 0.814084 0.101190 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0059188550 + POLARIZATION ENERGY -0.0006332689 + DISPERSION ENERGY -0.0023519636 + EXCHANGE REPULSION ENERGY 0.0062394766 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006346618 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6803671070 + + TOTAL ENERGY -115.6718286697 + + + ENERGY CHANGE -0.0005473445 + RMS GRADIENT 0.0050754256 + MAXIMUM GRADIENT 0.0119786059 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step 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L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.720440 0.016764 0.000972 +A02O2 0.688096 -0.074461 0.003113 +A03H3 -1.103833 0.525824 0.893737 +A04H4 -1.098087 -1.007460 0.000181 +A05H5 -1.101981 0.525351 -0.893781 +A06H6 1.054230 0.809413 0.099599 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0058925365 + POLARIZATION ENERGY -0.0006374112 + DISPERSION ENERGY -0.0023512502 + EXCHANGE REPULSION ENERGY 0.0062402111 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006353459 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6806390881 + + TOTAL ENERGY -115.6721303478 + + + ENERGY CHANGE -0.0000611936 + RMS GRADIENT 0.0009370962 + MAXIMUM GRADIENT 0.0021077706 + + + + L-BFGS-B 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optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 36 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.374278 0.232978 0.263142 +A02O2 -0.198768 0.829839 0.771151 +A03H3 -2.280608 0.759198 0.590417 +A04H4 -1.409253 -0.779430 0.670813 +A05H5 -1.372634 0.161275 -0.831486 +A06H6 -0.138594 1.728234 0.429988 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0017134085 + POLARIZATION ENERGY -0.0003033263 + DISPERSION ENERGY -0.0012303074 + EXCHANGE REPULSION ENERGY 0.0035141350 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003223177 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807060960 + + TOTAL ENERGY -115.6773345039 + + + ENERGY CHANGE -0.0000165463 + RMS GRADIENT 0.0006825716 + MAXIMUM GRADIENT 0.0020853410 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 37 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.393336 0.241029 0.274734 +A02O2 -0.236187 0.866873 0.794365 +A03H3 -2.316866 0.757083 0.576664 +A04H4 -1.419186 -0.766177 0.696627 +A05H5 -1.369372 0.152538 -0.820874 +A06H6 -0.184868 1.760881 0.438868 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016836344 + POLARIZATION ENERGY -0.0003000317 + DISPERSION ENERGY -0.0012165938 + EXCHANGE REPULSION ENERGY 0.0035075215 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003216701 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807060737 + + TOTAL ENERGY -115.6773532135 + + + ENERGY CHANGE -0.0000187096 + RMS GRADIENT 0.0006315735 + MAXIMUM GRADIENT 0.0014345429 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 38 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.399986 0.244971 0.280576 +A02O2 -0.249142 0.879980 0.801894 +A03H3 -2.329686 0.755344 0.569653 +A04H4 -1.421118 -0.761202 0.705132 +A05H5 -1.368836 0.150315 -0.815412 +A06H6 -0.200723 1.770870 0.441693 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016759695 + POLARIZATION ENERGY -0.0002988864 + DISPERSION ENERGY -0.0012120461 + EXCHANGE REPULSION ENERGY 0.0035055451 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003214766 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807128068 + + TOTAL ENERGY 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0.0000000000 + + ML ENERGY -115.6807171104 + + TOTAL ENERGY -115.6773713953 + + + ENERGY CHANGE -0.0000018065 + RMS GRADIENT 0.0002980318 + MAXIMUM GRADIENT 0.0005758198 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 41 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.420581 0.255853 0.293961 +A02O2 -0.297325 0.924703 0.829647 +A03H3 -2.370340 0.747654 0.550878 +A04H4 -1.428616 -0.742956 0.736223 +A05H5 -1.364036 0.143427 -0.797549 +A06H6 -0.253615 1.807592 0.449380 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016533820 + POLARIZATION ENERGY -0.0002949243 + DISPERSION ENERGY -0.0011969815 + EXCHANGE REPULSION ENERGY 0.0034993565 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003208684 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807165945 + + TOTAL ENERGY -115.6773766301 + + + ENERGY CHANGE -0.0000052348 + RMS GRADIENT 0.0003065977 + MAXIMUM GRADIENT 0.0008289916 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 42 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.433253 0.261361 0.301110 +A02O2 -0.325669 0.950649 0.845385 +A03H3 -2.390924 0.742973 0.540954 +A04H4 -1.432872 -0.731927 0.754940 +A05H5 -1.360259 0.138919 -0.788628 +A06H6 -0.284554 1.829889 0.454437 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016428062 + POLARIZATION ENERGY -0.0002928684 + DISPERSION ENERGY -0.0011887983 + EXCHANGE REPULSION ENERGY 0.0034963849 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003205743 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807166917 + + TOTAL ENERGY -115.6773797417 + + + ENERGY CHANGE -0.0000031116 + RMS GRADIENT 0.0003084738 + MAXIMUM GRADIENT 0.0009182471 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 43 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.435570 0.262988 0.302705 +A02O2 -0.332671 0.957010 0.849232 +A03H3 -2.395918 0.742192 0.538306 +A04H4 -1.433087 -0.729387 0.759421 +A05H5 -1.359714 0.137882 -0.786096 +A06H6 -0.292115 1.834586 0.455583 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016409394 + POLARIZATION ENERGY -0.0002923645 + DISPERSION ENERGY -0.0011869135 + EXCHANGE REPULSION ENERGY 0.0034957241 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003205084 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807176363 + + TOTAL ENERGY -115.6773807593 + + + ENERGY CHANGE -0.0000010176 + RMS GRADIENT 0.0001664017 + MAXIMUM GRADIENT 0.0004097375 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -1.437493 0.264367 0.304484 +A02O2 -0.339139 0.962791 0.852498 +A03H3 -2.400117 0.741461 0.535922 +A04H4 -1.433221 -0.726724 0.763677 +A05H5 -1.358755 0.136729 -0.783934 +A06H6 -0.299595 1.839327 0.456819 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0016394515 + POLARIZATION ENERGY -0.0002919351 + DISPERSION ENERGY -0.0011852294 + EXCHANGE REPULSION ENERGY 0.0034951462 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003204507 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807179496 + + TOTAL ENERGY -115.6773809671 + + + ENERGY CHANGE -0.0000002078 + RMS GRADIENT 0.0001309330 + MAXIMUM GRADIENT 0.0003003676 + + + +OPTIMIZATION CONVERGED IN 44 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:38 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_2.out.x b/tests/torch_efp_2.out.x new file mode 100644 index 00000000..b4eaecd5 --- /dev/null +++ b/tests/torch_efp_2.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 2 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani2.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_2.out.y b/tests/torch_efp_2.out.y new file mode 100644 index 00000000..af7710b8 --- /dev/null +++ b/tests/torch_efp_2.out.y @@ -0,0 +1,8526 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:38 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 2 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani2.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani2.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI2x_saved.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 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0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -56.5286611023 + + TOTAL ENERGY -56.5225190713 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0096554884 + MAXIMUM GRADIENT 0.0176546346 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.864170 0.121329 0.142295 +A02H2 1.963213 0.664260 -0.711239 +A03H3 0.918742 0.285362 0.490774 +A04H4 1.909714 -0.862937 -0.124616 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 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-1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0153388757 + POLARIZATION ENERGY -0.0031786764 + DISPERSION ENERGY -0.0171915325 + EXCHANGE REPULSION ENERGY 0.0279787410 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -56.5293893593 + + TOTAL ENERGY -56.5371197028 + + + ENERGY CHANGE -0.0000004494 + RMS GRADIENT 0.0001489191 + MAXIMUM GRADIENT 0.0002894465 + + + +OPTIMIZATION CONVERGED IN 124 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:42 2025 +TOTAL RUN TIME IS 4 SECONDS diff --git a/tests/torch_efp_3.out.x b/tests/torch_efp_3.out.x new file mode 100644 index 00000000..cb2695fd --- /dev/null +++ b/tests/torch_efp_3.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 1 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_3.out.y b/tests/torch_efp_3.out.y new file mode 100644 index 00000000..6af63780 --- /dev/null +++ b/tests/torch_efp_3.out.y @@ -0,0 +1,3179 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:42 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 1 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717119 0.013446 -0.000001 +A02O2 0.678635 -0.063043 -0.000001 +A03H3 -1.094134 0.520396 0.883227 +A04H4 -1.094993 -0.998593 -0.000048 +A05H5 -1.094156 0.520490 -0.883163 +A06H6 1.051482 0.798141 0.100000 +A01O1 3.385297 -0.881097 -0.712522 +A02H2 3.508717 -0.111154 -0.187517 +A03H3 3.727102 -1.600315 -0.212951 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0111974555 + POLARIZATION ENERGY -0.0008904092 + DISPERSION ENERGY -0.0023411920 + EXCHANGE REPULSION ENERGY 0.0061976931 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006309743 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6797036886 + + TOTAL ENERGY -115.6661711155 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0070589947 + MAXIMUM GRADIENT 0.0218586641 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717877 0.018698 0.001026 +A02O2 0.681461 -0.084945 -0.000204 +A03H3 -1.100380 0.524274 0.890658 +A04H4 -1.097105 -1.006544 0.000119 +A05H5 -1.099597 0.524067 -0.891048 +A06H6 1.057513 0.816968 0.101336 +A01O1 3.387350 -0.874024 -0.714804 +A02H2 3.503889 -0.101186 -0.192487 +A03H3 3.726298 -1.589883 -0.208508 +A01O1 4.397242 -3.909628 -0.700363 +A02H2 4.541881 -3.145074 -0.172905 +A03H3 3.579274 -4.276283 -0.417227 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0109522772 + POLARIZATION ENERGY -0.0008582265 + DISPERSION ENERGY -0.0023266546 + EXCHANGE REPULSION ENERGY 0.0059286713 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006038137 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6802122609 + + TOTAL ENERGY -115.6671200072 + + + ENERGY CHANGE -0.0009488917 + RMS GRADIENT 0.0059854849 + MAXIMUM GRADIENT 0.0172823475 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.720317 0.017792 0.001010 +A02O2 0.687128 -0.080774 0.001713 +A03H3 -1.102796 0.525897 0.893410 +A04H4 -1.098034 -1.007657 0.000275 +A05H5 -1.101464 0.525318 -0.893655 +A06H6 1.055777 0.812989 0.100347 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1.053386 0.807761 0.097723 +A01O1 3.395104 -0.854505 -0.721871 +A02H2 3.493153 -0.074695 -0.206161 +A03H3 3.722860 -1.562342 -0.197260 +A01O1 4.406311 -3.936544 -0.701377 +A02H2 4.612724 -3.190011 -0.168688 +A03H3 3.577649 -4.258991 -0.396380 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0100254431 + POLARIZATION ENERGY -0.0007621589 + DISPERSION ENERGY -0.0022498643 + EXCHANGE REPULSION ENERGY 0.0051732377 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0005299466 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6805100278 + + TOTAL ENERGY -115.6688533167 + + + ENERGY CHANGE -0.0010579014 + RMS GRADIENT 0.0037197237 + MAXIMUM GRADIENT 0.0112054577 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.729034 0.018485 0.002788 +A02O2 0.695666 -0.070983 0.015636 +A03H3 -1.119179 0.532865 0.904445 +A04H4 -1.103105 -1.012953 0.001769 +A05H5 -1.111892 0.529304 -0.904463 +A06H6 1.052623 0.806795 0.094544 +A01O1 3.404894 -0.833671 -0.730021 +A02H2 3.483219 -0.046981 -0.221436 +A03H3 3.717894 -1.533456 -0.185957 +A01O1 4.416064 -3.965502 -0.702425 +A02H2 4.689674 -3.243536 -0.166163 +A03H3 3.579200 -4.238598 -0.372650 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0091182966 + POLARIZATION ENERGY -0.0006687295 + DISPERSION ENERGY -0.0021637922 + EXCHANGE REPULSION ENERGY 0.0045029121 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004628666 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6802255797 + + TOTAL ENERGY -115.6698997593 + + + ENERGY CHANGE -0.0010464426 + RMS GRADIENT 0.0051383390 + MAXIMUM GRADIENT 0.0169744617 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 5 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.742310 0.022099 0.008050 +A02O2 0.682219 -0.063671 0.038492 +A03H3 -1.140659 0.535805 0.905135 +A04H4 -1.108236 -1.009072 0.004842 +A05H5 -1.120239 0.527115 -0.905083 +A06H6 1.050724 0.808962 0.084564 +A01O1 3.437641 -0.776305 -0.754523 +A02H2 3.464341 0.026782 -0.266658 +A03H3 3.697339 -1.456548 -0.159963 +A01O1 4.442927 -4.044861 -0.704884 +A02H2 4.894326 -3.418377 -0.168759 +A03H3 3.604169 -4.182148 -0.303248 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0071305289 + POLARIZATION ENERGY -0.0004806682 + DISPERSION ENERGY -0.0019320583 + EXCHANGE REPULSION ENERGY 0.0032518968 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003336259 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6801721853 + + TOTAL ENERGY -115.6725361120 + + + ENERGY CHANGE -0.0026363527 + RMS GRADIENT 0.0054137812 + MAXIMUM GRADIENT 0.0166621533 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 6 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.737571 0.039475 0.008577 +A02O2 0.669453 -0.062545 0.061652 +A03H3 -1.166806 0.540525 0.901285 +A04H4 -1.121796 -1.014285 0.011895 +A05H5 -1.118465 0.522521 -0.891493 +A06H6 1.031139 0.812242 0.067801 +A01O1 3.483504 -0.734881 -0.781546 +A02H2 3.476014 0.067474 -0.291807 +A03H3 3.673057 -1.419561 -0.165950 +A01O1 4.461981 -4.102426 -0.705218 +A02H2 5.015004 -3.560162 -0.172498 +A03H3 3.637124 -4.160218 -0.258064 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0058641834 + POLARIZATION ENERGY -0.0003809175 + DISPERSION ENERGY -0.0017571216 + EXCHANGE REPULSION ENERGY 0.0025922654 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002609279 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6797342933 + + TOTAL ENERGY -115.6736768114 + + + ENERGY CHANGE -0.0011406994 + RMS GRADIENT 0.0073939527 + MAXIMUM GRADIENT 0.0204859442 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 7 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.755705 0.035533 0.024069 +A02O2 0.646260 -0.061129 0.095664 +A03H3 -1.199053 0.545134 0.895620 +A04H4 -1.130423 -1.001444 0.018766 +A05H5 -1.124500 0.521074 -0.888982 +A06H6 1.021940 0.824767 0.048547 +A01O1 3.542582 -0.660186 -0.818846 +A02H2 3.480302 0.157294 -0.358929 +A03H3 3.625609 -1.328054 -0.162544 +A01O1 4.497521 -4.201434 -0.705996 +A02H2 5.206804 -3.850189 -0.198828 +A03H3 3.728070 -4.130352 -0.170678 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0044558770 + POLARIZATION ENERGY -0.0002865519 + DISPERSION ENERGY -0.0015097088 + EXCHANGE REPULSION ENERGY 0.0018592852 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0001812015 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6805379161 + + TOTAL ENERGY -115.6762002160 + + + ENERGY CHANGE -0.0025234047 + RMS GRADIENT 0.0029441263 + MAXIMUM GRADIENT 0.0089250515 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 8 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.781057 0.035789 0.038925 +A02O2 0.620366 -0.052876 0.138817 +A03H3 -1.239948 0.551505 0.888421 +A04H4 -1.144162 -0.989377 0.029499 +A05H5 -1.127036 0.517089 -0.880945 +A06H6 1.003556 0.835103 0.024005 +A01O1 3.622640 -0.567489 -0.866500 +A02H2 3.506621 0.267999 -0.451561 +A03H3 3.551768 -1.213185 -0.186994 +A01O1 4.544373 -4.320289 -0.704685 +A02H2 5.363175 -4.235981 -0.250669 +A03H3 3.871088 -4.150041 -0.071142 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0030718757 + POLARIZATION ENERGY -0.0002262165 + DISPERSION ENERGY -0.0012503217 + EXCHANGE REPULSION ENERGY 0.0012279767 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0001143375 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6804044631 + + TOTAL ENERGY -115.6776954865 + + + ENERGY CHANGE -0.0014952705 + RMS GRADIENT 0.0033690678 + MAXIMUM GRADIENT 0.0110460740 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 9 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.808964 0.038894 0.061067 +A02O2 0.585998 -0.035271 0.196025 +A03H3 -1.299684 0.563860 0.883531 +A04H4 -1.168971 -0.983328 0.046494 +A05H5 -1.130307 0.514438 -0.876666 +A06H6 0.972116 0.845956 -0.006219 +A01O1 3.738360 -0.438273 -0.932063 +A02H2 3.578212 0.425561 -0.597671 +A03H3 3.432618 -1.037661 -0.275610 +A01O1 4.617967 -4.482172 -0.698777 +A02H2 5.444505 -4.767341 -0.353542 +A03H3 4.076859 -4.278868 0.042535 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0013627739 + POLARIZATION ENERGY -0.0001998553 + DISPERSION ENERGY -0.0009695675 + EXCHANGE REPULSION ENERGY 0.0007051583 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000628003 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6798848293 + + TOTAL ENERGY -115.6790491201 + + + ENERGY CHANGE -0.0013536336 + RMS GRADIENT 0.0056446564 + MAXIMUM GRADIENT 0.0174766003 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 10 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.859123 0.043611 0.076240 +A02O2 0.546686 -0.001173 0.257364 +A03H3 -1.370453 0.579755 0.879593 +A04H4 -1.200109 -0.977358 0.071185 +A05H5 -1.130200 0.506336 -0.867963 +A06H6 0.929033 0.854848 -0.026496 +A01O1 3.883701 -0.273928 -1.011335 +A02H2 3.730507 0.629651 -0.802165 +A03H3 3.285466 -0.773020 -0.485316 +A01O1 4.728279 -4.690846 -0.684730 +A02H2 5.381040 -5.346114 -0.516795 +A03H3 4.265852 -4.563845 0.123792 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0000888711 + POLARIZATION ENERGY -0.0002086764 + DISPERSION ENERGY -0.0007092054 + EXCHANGE REPULSION ENERGY 0.0004311024 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000374204 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6795843468 + + TOTAL ENERGY -115.6801974178 + + + ENERGY CHANGE -0.0011482977 + RMS GRADIENT 0.0051582724 + MAXIMUM GRADIENT 0.0127352507 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 11 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.860771 0.047328 0.090177 +A02O2 0.530364 0.020444 0.263651 +A03H3 -1.385536 0.583843 0.878068 +A04H4 -1.212107 -0.985038 0.080435 +A05H5 -1.134568 0.507350 -0.880013 +A06H6 0.909882 0.850783 -0.016241 +A01O1 3.926956 -0.228651 -1.034333 +A02H2 3.786333 0.684373 -0.860298 +A03H3 3.249951 -0.693216 -0.576602 +A01O1 4.761342 -4.751716 -0.679379 +A02H2 5.345795 -5.478509 -0.561647 +A03H3 4.294969 -4.652510 0.130763 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0002413000 + POLARIZATION ENERGY -0.0002060760 + DISPERSION ENERGY -0.0006513269 + EXCHANGE REPULSION ENERGY 0.0003917664 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000336180 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6797126699 + + TOTAL ENERGY -115.6804532242 + + + ENERGY CHANGE -0.0002558064 + RMS GRADIENT 0.0045216003 + MAXIMUM GRADIENT 0.0174838608 + + + + L-BFGS-B 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search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 69 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.627372 -0.019336 -0.002578 +A02O2 0.730082 0.343273 0.148837 +A03H3 -1.237477 0.245616 0.871433 +A04H4 -0.646831 -1.104191 -0.117431 +A05H5 -1.084554 0.426730 -0.895502 +A06H6 0.779407 1.301990 0.230852 +A01O1 3.239452 -1.207579 -0.797037 +A02H2 3.834226 -0.481661 -0.742616 +A03H3 2.409641 -0.894456 -0.485523 +A01O1 4.329781 -4.066879 -0.663014 +A02H2 5.250677 -3.886442 -0.718393 +A03H3 3.892853 -3.236642 -0.721970 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0162874697 + POLARIZATION ENERGY -0.0028566851 + DISPERSION ENERGY -0.0023374675 + EXCHANGE REPULSION ENERGY 0.0086441829 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0009260598 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6807053275 + + TOTAL ENERGY -115.6944688266 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0004367325 + MAXIMUM GRADIENT 0.0008502942 + + + +L-BFGS-B is unable to make an optimization step + +OPTIMIZATION HAS NOT CONVERGED +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:43 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_efp_4.out.x b/tests/torch_efp_4.out.x new file mode 100644 index 00000000..a416869c --- /dev/null +++ b/tests/torch_efp_4.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_4.out.y b/tests/torch_efp_4.out.y new file mode 100644 index 00000000..8fbfe73b --- /dev/null +++ b/tests/torch_efp_4.out.y @@ -0,0 +1,1805 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:43 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: Custom model using AEV + electrostatic potential +The location of NN potential is: ../nnlib/ +AEV loaded from: ../nnlib/aev_scripted.pt +Custom model loaded from: ../nnlib/custom_model_script.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717119 0.013446 -0.000001 +A02O2 0.678635 -0.063043 -0.000001 +A03H3 -1.094134 0.520396 0.883227 +A04H4 -1.094993 -0.998593 -0.000048 +A05H5 -1.094156 0.520490 -0.883163 +A06H6 1.051482 0.798141 0.100000 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024611876 + POLARIZATION ENERGY -0.0005119892 + DISPERSION ENERGY -0.0023411920 + EXCHANGE REPULSION ENERGY 0.0061976931 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006309743 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6613311768 + + TOTAL ENERGY -115.6561564515 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0236848083 + MAXIMUM GRADIENT 0.0506311109 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.737506 0.002251 -0.000263 +A02O2 0.729441 -0.072025 -0.001140 +A03H3 -1.096489 0.553138 0.918872 +A04H4 -1.098160 -1.040816 0.000337 +A05H5 -1.098532 0.551896 -0.918333 +A06H6 1.027451 0.797428 0.101350 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024611876 + POLARIZATION ENERGY -0.0005639556 + DISPERSION ENERGY -0.0023787432 + EXCHANGE REPULSION ENERGY 0.0063847571 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006528540 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6713638306 + + TOTAL ENERGY -115.6661134387 + + + ENERGY CHANGE -0.0099569872 + RMS GRADIENT 0.0097637582 + MAXIMUM GRADIENT 0.0253443500 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.738718 0.005193 -0.000701 +A02O2 0.729250 -0.095932 -0.003329 +A03H3 -1.087747 0.562617 0.920701 +A04H4 -1.093874 -1.050939 0.000591 +A05H5 -1.092729 0.560217 -0.919838 +A06H6 1.006089 0.811877 0.104309 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 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0.879051 +A04H4 -1.702669 -0.850197 0.122641 +A05H5 -1.398650 0.654442 -0.890603 +A06H6 0.161457 0.968463 0.347105 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024611876 + POLARIZATION ENERGY -0.0003173864 + DISPERSION ENERGY -0.0014751512 + EXCHANGE REPULSION ENERGY 0.0037420844 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003456060 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6926651001 + + TOTAL ENERGY -115.6885999716 + + + ENERGY CHANGE -0.0000137148 + RMS GRADIENT 0.0002235801 + MAXIMUM GRADIENT 0.0005555605 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 37 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -1.293611 0.166142 0.118400 +A02O2 0.071712 0.080430 0.426640 +A03H3 -1.796162 0.828977 0.877402 +A04H4 -1.718639 -0.845157 0.126595 +A05H5 -1.410777 0.656195 -0.890213 +A06H6 0.143232 0.972976 0.356670 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024611876 + POLARIZATION ENERGY -0.0003145144 + DISPERSION ENERGY -0.0014607844 + EXCHANGE REPULSION ENERGY 0.0037249406 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003437094 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6926727295 + + TOTAL ENERGY -115.6886056095 + + + ENERGY CHANGE -0.0000056378 + RMS GRADIENT 0.0002164325 + MAXIMUM GRADIENT 0.0004794220 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -1.293611 0.166142 0.118400 +A02O2 0.071712 0.080430 0.426640 +A03H3 -1.796162 0.828977 0.877402 +A04H4 -1.718639 -0.845157 0.126595 +A05H5 -1.410777 0.656195 -0.890213 +A06H6 0.143232 0.972976 0.356670 +A01O1 3.394000 -0.900000 -0.700000 +A02H2 3.517419 -0.130057 -0.174996 +A03H3 3.580284 -1.281411 -0.424198 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0024611876 + POLARIZATION ENERGY -0.0003145144 + DISPERSION ENERGY -0.0014607844 + EXCHANGE REPULSION ENERGY 0.0037249406 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003437094 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6926727295 + + TOTAL ENERGY -115.6886056095 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0002164325 + MAXIMUM GRADIENT 0.0004794220 + + + +OPTIMIZATION CONVERGED IN 38 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:43 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_5.out.x b/tests/torch_efp_5.out.x new file mode 100644 index 00000000..f644ba3b --- /dev/null +++ b/tests/torch_efp_5.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 1 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_5.out.y b/tests/torch_efp_5.out.y new file mode 100644 index 00000000..22d3236e --- /dev/null +++ b/tests/torch_efp_5.out.y @@ -0,0 +1,1862 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:43 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 50 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 1 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: Custom model using AEV + electrostatic potential +The location of NN potential is: ../nnlib/ +AEV loaded from: ../nnlib/aev_scripted.pt +Custom model loaded from: ../nnlib/custom_model_script.pt + +SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01C1 -0.717119 0.013446 -0.000001 +A02O2 0.678635 -0.063043 -0.000001 +A03H3 -1.094134 0.520396 0.883227 +A04H4 -1.094993 -0.998593 -0.000048 +A05H5 -1.094156 0.520490 -0.883163 +A06H6 1.051482 0.798141 0.100000 +A01O1 3.385297 -0.881097 -0.712522 +A02H2 3.508717 -0.111154 -0.187517 +A03H3 3.727102 -1.600315 -0.212951 +A01O1 4.394000 -3.900000 -0.700000 +A02H2 4.517419 -3.130057 -0.174996 +A03H3 3.580284 -4.281411 -0.424198 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0072203229 + POLARIZATION ENERGY -0.0007178228 + DISPERSION ENERGY -0.0023411920 + EXCHANGE REPULSION ENERGY 0.0061976931 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006309743 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6649093628 + + TOTAL ENERGY -115.6551813358 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0186107320 + MAXIMUM GRADIENT 0.0513860705 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.737732 0.000902 0.000009 +A02O2 0.732007 -0.071912 -0.001306 +A03H3 -1.096711 0.554051 0.920275 +A04H4 -1.098010 -1.040442 0.000365 +A05H5 -1.099228 0.552716 -0.920070 +A06H6 1.025755 0.796594 0.101579 +A01O1 3.387425 -0.873765 -0.714887 +A02H2 3.503714 -0.100822 -0.192671 +A03H3 3.726267 -1.589501 -0.208346 +A01O1 4.397361 -3.909980 -0.700376 +A02H2 4.542773 -3.145632 -0.172832 +A03H3 3.579244 -4.276096 -0.416971 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0068699733 + POLARIZATION ENERGY -0.0007215221 + DISPERSION ENERGY -0.0023528491 + EXCHANGE REPULSION ENERGY 0.0060689331 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0006218396 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6747970581 + + TOTAL ENERGY -115.6655543625 + + + ENERGY CHANGE -0.0103730267 + RMS GRADIENT 0.0088214873 + MAXIMUM GRADIENT 0.0268994210 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.736909 0.005692 -0.000796 +A02O2 0.731920 -0.096567 -0.003647 +A03H3 -1.087670 0.563590 0.922173 +A04H4 -1.094146 -1.051407 0.000681 +A05H5 -1.093506 0.560804 -0.921452 +A06H6 1.002426 0.810956 0.104811 +A01O1 3.390274 -0.867255 -0.717462 +A02H2 3.498817 -0.091509 -0.197740 +A03H3 3.725915 -1.579570 -0.204016 +A01O1 4.400502 -3.919299 -0.700742 +A02H2 4.567186 -3.160624 -0.171305 +A03H3 3.578355 -4.270232 -0.409890 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0065605908 + POLARIZATION ENERGY -0.0006895208 + DISPERSION ENERGY -0.0023397064 + EXCHANGE REPULSION ENERGY 0.0058360905 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0005977697 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6760177612 + + TOTAL ENERGY -115.6672480768 + + + ENERGY CHANGE -0.0016937143 + RMS GRADIENT 0.0089806419 + MAXIMUM GRADIENT 0.0238186653 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.733365 0.004756 -0.007200 +A02O2 0.697903 -0.101719 0.000998 +A03H3 -1.006349 0.591272 0.885555 +A04H4 -1.066548 -1.056883 0.002949 +A05H5 -1.035856 0.582316 -0.883590 +A06H6 0.837640 0.781549 0.109683 +A01O1 3.412726 -0.824284 -0.735669 +A02H2 3.470509 -0.031632 -0.233634 +A03H3 3.720243 -1.514997 -0.177079 +A01O1 4.421219 -3.980843 -0.703082 +A02H2 4.729121 -3.273175 -0.166354 +A03H3 3.581540 -4.227867 -0.360164 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0048822129 + POLARIZATION ENERGY -0.0004720582 + DISPERSION ENERGY -0.0021422103 + EXCHANGE REPULSION ENERGY 0.0042770036 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004392198 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6878204346 + + TOTAL ENERGY -115.6817147064 + + + ENERGY CHANGE -0.0144666296 + RMS GRADIENT 0.0160570016 + MAXIMUM GRADIENT 0.0485615439 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.725408 0.002141 -0.008274 +A02O2 0.687648 -0.101985 0.002620 +A03H3 -0.980574 0.601882 0.876199 +A04H4 -1.059327 -1.058644 0.003727 +A05H5 -1.017239 0.591454 -0.874031 +A06H6 0.778258 0.769317 0.110481 +A01O1 3.420778 -0.809499 -0.741977 +A02H2 3.461664 -0.011364 -0.247020 +A03H3 3.716949 -1.492773 -0.168309 +A01O1 4.428270 -4.001745 -0.703814 +A02H2 4.782701 -3.316789 -0.166332 +A03H3 3.586702 -4.213712 -0.342555 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0044466113 + POLARIZATION ENERGY -0.0004170066 + DISPERSION ENERGY -0.0020851427 + EXCHANGE REPULSION ENERGY 0.0039324179 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004038079 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6879730225 + + TOTAL ENERGY -115.6824999505 + + + ENERGY CHANGE -0.0007852441 + RMS GRADIENT 0.0156429490 + MAXIMUM GRADIENT 0.0469355635 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 5 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.713239 -0.004454 -0.005412 +A02O2 0.690215 -0.102071 0.000782 +A03H3 -0.995411 0.598062 0.885450 +A04H4 -1.067625 -1.052913 0.003551 +A05H5 -1.026249 0.589160 -0.883586 +A06H6 0.797842 0.775718 0.109438 +A01O1 3.419489 -0.813664 -0.740645 +A02H2 3.464480 -0.017359 -0.243103 +A03H3 3.717825 -1.499443 -0.171103 +A01O1 4.426358 -3.996117 -0.703620 +A02H2 4.769002 -3.304854 -0.166568 +A03H3 3.584962 -4.216659 -0.347125 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0045576919 + POLARIZATION ENERGY -0.0004291903 + DISPERSION ENERGY -0.0021092770 + EXCHANGE REPULSION ENERGY 0.0040661042 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004177960 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6911315918 + + TOTAL ENERGY -115.6854640590 + + + ENERGY CHANGE -0.0029641086 + RMS GRADIENT 0.0073317737 + MAXIMUM GRADIENT 0.0226810779 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step 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L-BFGS-B optimizer new step + STATE AFTER 7 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.682413 -0.010270 -0.002926 +A02O2 0.707925 -0.104554 0.000207 +A03H3 -1.015365 0.590973 0.907209 +A04H4 -1.089387 -1.035262 0.004441 +A05H5 -1.030369 0.585115 -0.899175 +A06H6 0.786517 0.779684 0.102476 +A01O1 3.429272 -0.807451 -0.746125 +A02H2 3.463393 -0.010786 -0.248293 +A03H3 3.715702 -1.492722 -0.169900 +A01O1 4.429753 -4.006408 -0.703958 +A02H2 4.798627 -3.327453 -0.168582 +A03H3 3.587280 -4.205020 -0.337263 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0043592357 + POLARIZATION ENERGY -0.0004130480 + DISPERSION ENERGY -0.0021135795 + EXCHANGE REPULSION ENERGY 0.0040747361 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004184408 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6929168701 + + TOTAL ENERGY -115.6874279666 + + + ENERGY CHANGE -0.0006219753 + RMS GRADIENT 0.0061156647 + MAXIMUM GRADIENT 0.0174258346 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 8 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.681601 -0.008561 -0.001772 +A02O2 0.713533 -0.108769 0.000988 +A03H3 -1.015677 0.587806 0.909473 +A04H4 -1.093398 -1.030492 0.004731 +A05H5 -1.027316 0.583847 -0.900326 +A06H6 0.776998 0.782991 0.100157 +A01O1 3.433948 -0.803737 -0.748871 +A02H2 3.462303 -0.006478 -0.251630 +A03H3 3.714505 -1.488190 -0.168797 +A01O1 4.431698 -4.012262 -0.704146 +A02H2 4.814631 -3.340563 -0.169489 +A03H3 3.589049 -4.199359 -0.331841 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0042529904 + POLARIZATION ENERGY -0.0004040518 + DISPERSION ENERGY -0.0021026901 + EXCHANGE REPULSION ENERGY 0.0040119963 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0004112357 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6930999756 + + TOTAL ENERGY -115.6877529665 + + + ENERGY CHANGE -0.0003249999 + RMS GRADIENT 0.0037202129 + MAXIMUM GRADIENT 0.0117697395 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 9 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.683062 -0.005489 0.000133 +A02O2 0.716136 -0.109735 0.003534 +A03H3 -1.015262 0.579485 0.909160 +A04H4 -1.098547 -1.020555 0.004997 +A05H5 -1.021603 0.579209 -0.898601 +A06H6 0.768306 0.785575 0.095564 +A01O1 3.441341 -0.799004 -0.752999 +A02H2 3.461478 -0.001377 -0.255948 +A03H3 3.712791 -1.482947 -0.168010 +A01O1 4.434271 -4.020053 -0.704386 +A02H2 4.836261 -3.358464 -0.171114 +A03H3 3.591637 -4.191138 -0.324423 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0041193380 + POLARIZATION ENERGY -0.0003884105 + DISPERSION ENERGY -0.0020775794 + EXCHANGE REPULSION ENERGY 0.0038813535 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003965392 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6931610107 + + TOTAL ENERGY -115.6880228484 + + + ENERGY CHANGE -0.0002698819 + RMS GRADIENT 0.0034535620 + MAXIMUM GRADIENT 0.0109722785 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 10 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.684275 -0.004034 0.002355 +A02O2 0.715931 -0.107863 0.008850 +A03H3 -1.016291 0.569067 0.912207 +A04H4 -1.107425 -1.009805 0.005002 +A05H5 -1.013539 0.574570 -0.898308 +A06H6 0.760740 0.789262 0.087216 +A01O1 3.453909 -0.791968 -0.759836 +A02H2 3.460901 0.005690 -0.262475 +A03H3 3.709733 -1.475885 -0.167817 +A01O1 4.438172 -4.031930 -0.704724 +A02H2 4.869112 -3.386641 -0.174095 +A03H3 3.596274 -4.178186 -0.312945 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0039315005 + POLARIZATION ENERGY -0.0003620394 + DISPERSION ENERGY -0.0020328539 + EXCHANGE REPULSION ENERGY 0.0036627053 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003721763 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6929931641 + + TOTAL ENERGY -115.6881660278 + + + ENERGY CHANGE -0.0001431793 + RMS GRADIENT 0.0035604894 + MAXIMUM GRADIENT 0.0102976750 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 11 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.693943 -0.002133 0.010016 +A02O2 0.715022 -0.100347 0.024836 +A03H3 -1.021093 0.551479 0.925526 +A04H4 -1.130582 -1.002156 0.003299 +A05H5 -0.996673 0.572307 -0.904252 +A06H6 0.753078 0.799247 0.064807 +A01O1 3.489042 -0.774471 -0.778560 +A02H2 3.460974 0.021699 -0.279561 +A03H3 3.699504 -1.460651 -0.171487 +A01O1 4.447949 -4.061878 -0.705432 +A02H2 4.949240 -3.462131 -0.183237 +A03H3 3.612052 -4.146073 -0.283696 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0035348545 + POLARIZATION ENERGY -0.0003015073 + DISPERSION ENERGY -0.0019127668 + EXCHANGE REPULSION ENERGY 0.0031296265 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0003124175 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6923065186 + + TOTAL ENERGY -115.6881687291 + + + ENERGY CHANGE -0.0000027013 + RMS GRADIENT 0.0047550265 + MAXIMUM GRADIENT 0.0140940560 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 12 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.693743 -0.001997 0.010364 +A02O2 0.714024 -0.100271 0.025695 +A03H3 -1.021068 0.550844 0.925963 +A04H4 -1.131487 -1.001845 0.003174 +A05H5 -0.995673 0.572363 -0.904235 +A06H6 0.751894 0.799759 0.063710 +A01O1 3.491236 -0.773238 -0.779756 +A02H2 3.460871 0.022888 -0.280821 +A03H3 3.698702 -1.459501 -0.171747 +A01O1 4.448612 -4.063897 -0.705473 +A02H2 4.954338 -3.467400 -0.183835 +A03H3 3.613331 -4.144194 -0.281761 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0035116539 + POLARIZATION 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search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 25 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695587 -0.006658 0.012105 +A02O2 0.702352 -0.097402 0.034262 +A03H3 -1.028565 0.559143 0.928288 +A04H4 -1.130030 -1.011460 -0.000238 +A05H5 -0.999688 0.581293 -0.902302 +A06H6 0.757757 0.797944 0.056837 +A01O1 3.514512 -0.763909 -0.792530 +A02H2 3.461116 0.027403 -0.287902 +A03H3 3.686870 -1.457059 -0.181375 +A01O1 4.453524 -4.079897 -0.705455 +A02H2 4.990264 -3.507193 -0.188159 +A03H3 3.623306 -4.132525 -0.267685 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033468913 + POLARIZATION ENERGY -0.0002610169 + DISPERSION ENERGY -0.0018319224 + EXCHANGE REPULSION ENERGY 0.0028061692 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002756677 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884381417 + + + ENERGY CHANGE -0.0000000066 + RMS GRADIENT 0.0019327715 + MAXIMUM GRADIENT 0.0051794010 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 26 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695587 -0.006657 0.012105 +A02O2 0.702352 -0.097402 0.034262 +A03H3 -1.028565 0.559143 0.928288 +A04H4 -1.130030 -1.011460 -0.000238 +A05H5 -0.999688 0.581293 -0.902302 +A06H6 0.757757 0.797944 0.056837 +A01O1 3.514512 -0.763909 -0.792530 +A02H2 3.461116 0.027403 -0.287902 +A03H3 3.686870 -1.457059 -0.181375 +A01O1 4.453524 -4.079897 -0.705455 +A02H2 4.990264 -3.507193 -0.188159 +A03H3 3.623306 -4.132525 -0.267685 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033468908 + POLARIZATION ENERGY -0.0002610167 + DISPERSION ENERGY -0.0018319222 + EXCHANGE REPULSION ENERGY 0.0028061683 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002756676 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884381427 + + + ENERGY CHANGE -0.0000000010 + RMS GRADIENT 0.0019327623 + MAXIMUM GRADIENT 0.0051793766 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 27 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695770 -0.006539 0.012168 +A02O2 0.702264 -0.097992 0.034347 +A03H3 -1.028711 0.559306 0.928092 +A04H4 -1.129843 -1.011629 -0.000293 +A05H5 -0.999856 0.581412 -0.902108 +A06H6 0.757867 0.798361 0.056818 +A01O1 3.514929 -0.763783 -0.792768 +A02H2 3.461128 0.027362 -0.287923 +A03H3 3.686559 -1.457168 -0.181675 +A01O1 4.453584 -4.080115 -0.705446 +A02H2 4.990651 -3.507676 -0.188196 +A03H3 3.623429 -4.132458 -0.267520 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033447806 + POLARIZATION ENERGY -0.0002605982 + DISPERSION ENERGY -0.0018310184 + EXCHANGE REPULSION ENERGY 0.0028024139 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002751961 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884422135 + + + ENERGY CHANGE -0.0000040707 + RMS GRADIENT 0.0015395119 + MAXIMUM GRADIENT 0.0049638497 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 28 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695776 -0.006534 0.012171 +A02O2 0.702260 -0.098006 0.034352 +A03H3 -1.028718 0.559314 0.928083 +A04H4 -1.129835 -1.011638 -0.000296 +A05H5 -0.999864 0.581418 -0.902099 +A06H6 0.757870 0.798367 0.056817 +A01O1 3.514950 -0.763777 -0.792780 +A02H2 3.461129 0.027360 -0.287924 +A03H3 3.686544 -1.457174 -0.181690 +A01O1 4.453587 -4.080126 -0.705445 +A02H2 4.990670 -3.507700 -0.188198 +A03H3 3.623436 -4.132455 -0.267512 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033446746 + POLARIZATION ENERGY -0.0002605751 + DISPERSION ENERGY -0.0018309694 + EXCHANGE REPULSION ENERGY 0.0028022193 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002751722 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884424179 + + + ENERGY CHANGE -0.0000002045 + RMS GRADIENT 0.0015356262 + MAXIMUM GRADIENT 0.0049639716 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 29 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695776 -0.006534 0.012171 +A02O2 0.702260 -0.098006 0.034352 +A03H3 -1.028719 0.559315 0.928083 +A04H4 -1.129834 -1.011638 -0.000296 +A05H5 -0.999864 0.581419 -0.902099 +A06H6 0.757870 0.798367 0.056817 +A01O1 3.514950 -0.763777 -0.792780 +A02H2 3.461129 0.027360 -0.287924 +A03H3 3.686543 -1.457174 -0.181691 +A01O1 4.453587 -4.080126 -0.705445 +A02H2 4.990670 -3.507700 -0.188198 +A03H3 3.623436 -4.132455 -0.267512 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033446724 + POLARIZATION ENERGY -0.0002605746 + DISPERSION ENERGY -0.0018309684 + EXCHANGE REPULSION ENERGY 0.0028022153 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002751717 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884424222 + + + ENERGY CHANGE -0.0000000043 + RMS GRADIENT 0.0015355770 + MAXIMUM GRADIENT 0.0049639742 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 30 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695776 -0.006534 0.012171 +A02O2 0.702260 -0.098006 0.034352 +A03H3 -1.028719 0.559315 0.928083 +A04H4 -1.129834 -1.011638 -0.000296 +A05H5 -0.999864 0.581419 -0.902099 +A06H6 0.757870 0.798367 0.056817 +A01O1 3.514950 -0.763777 -0.792780 +A02H2 3.461129 0.027360 -0.287924 +A03H3 3.686543 -1.457174 -0.181691 +A01O1 4.453587 -4.080126 -0.705445 +A02H2 4.990670 -3.507701 -0.188198 +A03H3 3.623436 -4.132455 -0.267512 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033446723 + POLARIZATION ENERGY -0.0002605745 + DISPERSION ENERGY -0.0018309683 + EXCHANGE REPULSION ENERGY 0.0028022151 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002751717 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884424223 + + + ENERGY CHANGE -0.0000000001 + RMS GRADIENT 0.0015355736 + MAXIMUM GRADIENT 0.0049639743 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 31 STEPS + + GEOMETRY (ANGSTROMS) + +A01C1 -0.695776 -0.006534 0.012171 +A02O2 0.702260 -0.098006 0.034352 +A03H3 -1.028719 0.559315 0.928083 +A04H4 -1.129834 -1.011638 -0.000296 +A05H5 -0.999864 0.581419 -0.902099 +A06H6 0.757870 0.798367 0.056817 +A01O1 3.514950 -0.763777 -0.792780 +A02H2 3.461129 0.027360 -0.287924 +A03H3 3.686543 -1.457174 -0.181691 +A01O1 4.453587 -4.080126 -0.705445 +A02H2 4.990670 -3.507701 -0.188198 +A03H3 3.623436 -4.132455 -0.267512 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0033446723 + POLARIZATION ENERGY -0.0002605745 + DISPERSION ENERGY -0.0018309683 + EXCHANGE REPULSION ENERGY 0.0028022151 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002751717 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -115.6922225952 + + TOTAL ENERGY -115.6884424223 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0015355736 + MAXIMUM GRADIENT 0.0049639743 + + + +L-BFGS-B is unable to make an optimization step + +OPTIMIZATION HAS NOT CONVERGED +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:44 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_gas_gtest.out.x b/tests/torch_gas_gtest.out.x new file mode 100644 index 00000000..5a16ed50 --- /dev/null +++ b/tests/torch_gas_gtest.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3884 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_gas_gtest.out.y b/tests/torch_gas_gtest.out.y new file mode 100644 index 00000000..6fe59dd8 --- /dev/null +++ b/tests/torch_gas_gtest.out.y @@ -0,0 +1,132 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:44 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3884 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3884295676 + + TOTAL ENERGY -76.3884295676 + + + REFERENCE ENERGY -76.3884295676 + COMPUTED ENERGY -76.3884295676 MATCH + + + COMPUTING NUMERICAL GRADIENT + + +TESTING GRADIENTS ON EFP FRAGMENTS + +TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS + +A A0001 -5.62770832E-03 -4.68052146E-03 -7.31447247E-03 +N A0001 -5.62570790E-03 -4.67995815E-03 -7.31268102E-03 MATCH + +A A0002 3.06776776E-04 3.91383924E-03 1.24481663E-03 +N A0002 3.09253763E-04 3.91212171E-03 1.24761100E-03 MATCH + +A A0003 5.32093154E-03 7.66682217E-04 6.06965585E-03 +N A0003 5.32138248E-03 7.69314939E-04 6.06507002E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:44 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_gas_opt.out.x b/tests/torch_gas_opt.out.x new file mode 100644 index 00000000..e3258eda --- /dev/null +++ b/tests/torch_gas_opt.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_gas_opt.out.y b/tests/torch_gas_opt.out.y new file mode 100644 index 00000000..e86847d5 --- /dev/null +++ b/tests/torch_gas_opt.out.y @@ -0,0 +1,295 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:44 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3884295676 + + TOTAL ENERGY -76.3884295676 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0045920528 + MAXIMUM GRADIENT 0.0073144725 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.810658 2.667782 0.005930 +A02H -1.617154 1.719557 0.000933 +A03H -2.469809 2.769809 -0.700415 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3884999243 + + TOTAL ENERGY -76.3884999243 + + + ENERGY CHANGE -0.0000703568 + RMS GRADIENT 0.0025530894 + MAXIMUM GRADIENT 0.0040036860 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.812211 2.667209 0.004077 +A02H -1.617392 1.720480 0.000882 +A03H -2.468017 2.769460 -0.698511 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3885283455 + + TOTAL ENERGY -76.3885283455 + + + ENERGY CHANGE -0.0000284212 + RMS GRADIENT 0.0004580387 + MAXIMUM GRADIENT 0.0007597421 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.812144 2.667339 0.004181 +A02H -1.617718 1.720774 0.000589 +A03H -2.467758 2.769036 -0.698322 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3885300703 + + TOTAL ENERGY -76.3885300703 + + + ENERGY CHANGE -0.0000017248 + RMS GRADIENT 0.0003481415 + MAXIMUM GRADIENT 0.0005848676 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.811781 2.668420 0.004834 +A02H -1.618818 1.721253 -0.000518 +A03H -2.467021 2.767476 -0.697867 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3885323381 + + TOTAL ENERGY -76.3885323381 + + + ENERGY CHANGE -0.0000022678 + RMS GRADIENT 0.0002777571 + MAXIMUM GRADIENT 0.0005255550 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.811668 2.668215 0.004911 +A02H -1.618897 1.721496 -0.000550 +A03H -2.467055 2.767438 -0.697913 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + ML ENERGY -76.3885325979 + + TOTAL ENERGY -76.3885325979 + + + ENERGY CHANGE -0.0000002598 + RMS GRADIENT 0.0000506026 + MAXIMUM GRADIENT 0.0000760749 + + + +OPTIMIZATION CONVERGED IN 5 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:45 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_mm_gtest_1.out.x b/tests/torch_mm_gtest_1.out.x new file mode 100644 index 00000000..9ed0818a --- /dev/null +++ b/tests/torch_mm_gtest_1.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3938 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_1.out.y b/tests/torch_mm_gtest_1.out.y new file mode 100644 index 00000000..7e7c6bc7 --- /dev/null +++ b/tests/torch_mm_gtest_1.out.y @@ -0,0 +1,1160 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:45 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3938 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 8.45443985E-04 -1.88866531E-03 2.11929555E-03 +TORQUE 6.35533920E-03 -9.87571897E-04 -4.96976710E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +TORQUE 5.65932528E-03 9.87571897E-04 1.76794342E-04 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0056201495 + LJ ENERGY 0.0002780347 + + ML ENERGY -76.3884295676 + + TOTAL ENERGY -76.3937716824 + + + REFERENCE ENERGY -76.3937716824 + COMPUTED ENERGY -76.3937716824 MATCH + + + COMPUTING NUMERICAL GRADIENT + + +TESTING GRADIENTS ON EFP FRAGMENTS + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.816220 5.663988 0.000000 +A02H -1.617905 4.722730 0.001942 +A03H -2.466495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.814220 5.663988 0.000000 +A02H -1.615905 4.722730 0.001942 +A03H -2.464495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.662988 0.000000 +A02H -1.616905 4.721730 0.001942 +A03H -2.465495 5.769431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.664988 0.000000 +A02H -1.616905 4.723730 0.001942 +A03H -2.465495 5.771431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 -0.001000 +A02H -1.616905 4.722730 0.000942 +A03H -2.465495 5.770431 -0.696494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.001000 +A02H -1.616905 4.722730 0.002942 +A03H -2.465495 5.770431 -0.694494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.814754 5.663733 0.000000 +A02H -1.625861 4.720538 0.001942 +A03H -2.463932 5.776673 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815688 5.664239 0.000000 +A02H -1.607971 4.725010 0.001942 +A03H -2.466995 5.764173 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815602 5.663908 0.000341 +A02H -1.617306 4.722646 0.002300 +A03H -2.459039 5.771779 -0.701266 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.814842 5.664067 -0.000345 +A02H -1.616508 4.722813 0.001580 +A03H -2.471895 5.769094 -0.689657 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815590 5.664438 -0.000306 +A02H -1.611054 4.724554 0.008843 +A03H -2.465472 5.761468 -0.697542 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.814852 5.663534 0.000302 +A02H -1.622778 4.720995 -0.004963 +A03H -2.465455 5.779378 -0.693381 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005628 -0.004681 -0.007314 + 1 0.000307 0.003914 0.001245 + 1 0.005321 0.000767 0.006070 +------------------------------------------------------------ + + Torch energy -76.388430 + +A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +N F0002 -8.45443414E-04 1.88866178E-03 -2.11929638E-03 MATCH +A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 +N D0002 1.76309133E-04 -1.90168475E-04 4.18507882E-03 MATCH + +TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS + GEOMETRY (ANGSTROMS) + +A01O -1.816220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.816220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.006190 -0.004432 -0.007899 + 1 0.000387 0.003690 0.001288 + 1 0.005803 0.000742 0.006610 +------------------------------------------------------------ + + Torch energy -76.388418 + + GEOMETRY (ANGSTROMS) + +A01O -1.814220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.814220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005067 -0.004927 -0.006733 + 1 0.000227 0.004137 0.001201 + 1 0.004840 0.000790 0.005532 +------------------------------------------------------------ + + Torch energy -76.388440 + + +Atom 0, coord 0 displacement, energies: -76.39375989 -76.39378244 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.662988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.662988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005376 -0.005734 -0.007284 + 1 0.000181 0.004851 0.001324 + 1 0.005195 0.000883 0.005960 +------------------------------------------------------------ + + Torch energy -76.388420 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.664988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.664988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005878 -0.003609 -0.007341 + 1 0.000438 0.002956 0.001167 + 1 0.005440 0.000654 0.006173 +------------------------------------------------------------ + + Torch energy -76.388437 + + +Atom 0, coord 1 displacement, energies: -76.39374750 -76.39379391 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.001000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 -0.001000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.006212 -0.004650 -0.007937 + 1 0.000374 0.003881 0.001305 + 1 0.005838 0.000769 0.006632 +------------------------------------------------------------ + + Torch energy -76.388415 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.001000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.001000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005046 -0.004709 -0.006693 + 1 0.000240 0.003945 0.001184 + 1 0.004806 0.000764 0.005509 +------------------------------------------------------------ + + Torch energy -76.388443 + + +Atom 0, coord 2 displacement, energies: -76.39376099 -76.39378123 + +A A0001 -5.96791078E-03 -1.22810860E-02 -5.35834036E-03 +N A0001 -5.96591078E-03 -1.22805222E-02 -5.35654803E-03 MATCH + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.617905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.617905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005548 -0.004803 -0.007248 + 1 0.000212 0.004120 0.001182 + 1 0.005336 0.000683 0.006065 +------------------------------------------------------------ + + Torch energy -76.388430 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.615905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.615905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005708 -0.004557 -0.007381 + 1 0.000403 0.003706 0.001308 + 1 0.005305 0.000850 0.006074 +------------------------------------------------------------ + + Torch energy -76.388429 + + +Atom 1, coord 0 displacement, energies: -76.39377174 -76.39377150 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.721730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.721730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005856 -0.003720 -0.007344 + 1 0.000524 0.002938 0.001259 + 1 0.005332 0.000782 0.006085 +------------------------------------------------------------ + + Torch energy -76.388436 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.723730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.723730 0.001942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005400 -0.005618 -0.007281 + 1 0.000097 0.004863 0.001233 + 1 0.005303 0.000755 0.006048 +------------------------------------------------------------ + + Torch energy -76.388421 + + +Atom 1, coord 1 displacement, energies: -76.39378165 -76.39375994 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.000942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.000942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005584 -0.004601 -0.007254 + 1 0.000244 0.003924 0.001182 + 1 0.005340 0.000676 0.006072 +------------------------------------------------------------ + + Torch energy -76.388432 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.002942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.002942 + 1 -2.465495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005671 -0.004759 -0.007375 + 1 0.000370 0.003902 0.001307 + 1 0.005302 0.000857 0.006067 +------------------------------------------------------------ + + Torch energy -76.388427 + + +Atom 1, coord 2 displacement, energies: -76.39377314 -76.39377015 + +A A0002 6.11352568E-05 5.74657343E-03 7.87570471E-04 +N A0002 6.36121764E-05 5.74485725E-03 7.90364750E-04 MATCH + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.466495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.466495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005147 -0.004804 -0.006800 + 1 0.000322 0.003930 0.001264 + 1 0.004824 0.000874 0.005536 +------------------------------------------------------------ + + Torch energy -76.388439 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.464495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.464495 2.770431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.006110 -0.004555 -0.007832 + 1 0.000291 0.003897 0.001226 + 1 0.005818 0.000659 0.006606 +------------------------------------------------------------ + + Torch energy -76.388419 + + +Atom 2, coord 0 displacement, energies: -76.39378399 -76.39375847 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.769431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.769431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005652 -0.004565 -0.007312 + 1 0.000223 0.003925 0.001154 + 1 0.005428 0.000640 0.006157 +------------------------------------------------------------ + + Torch energy -76.388431 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.771431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.771431 -0.695494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005603 -0.004796 -0.007317 + 1 0.000391 0.003902 0.001335 + 1 0.005213 0.000894 0.005981 +------------------------------------------------------------ + + Torch energy -76.388428 + + +Atom 2, coord 1 displacement, energies: -76.39378036 -76.39376279 + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.696494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.696494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.005090 -0.004789 -0.006754 + 1 0.000303 0.003934 0.001247 + 1 0.004787 0.000854 0.005507 +------------------------------------------------------------ + + Torch energy -76.388441 + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.694494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.663988 0.000000 + 1 -1.616905 1.722730 0.001942 + 1 -2.465495 2.770431 -0.694494 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.006168 -0.004571 -0.007877 + 1 0.000311 0.003893 0.001243 + 1 0.005857 0.000679 0.006634 +------------------------------------------------------------ + + Torch energy -76.388418 + + +Atom 2, coord 2 displacement, energies: -76.39378381 -76.39375855 + +A A0003 6.75221951E-03 4.64584723E-03 6.69006544E-03 +N A0003 6.75267036E-03 4.64848163E-03 6.68547966E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_gtest_2.out.x b/tests/torch_mm_gtest_2.out.x new file mode 100644 index 00000000..2c7b8f4f --- /dev/null +++ b/tests/torch_mm_gtest_2.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3761 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_2.out.y b/tests/torch_mm_gtest_2.out.y new file mode 100644 index 00000000..6d9cc867 --- /dev/null +++ b/tests/torch_mm_gtest_2.out.y @@ -0,0 +1,140 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:45 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3761 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: Custom model using AEV + electrostatic potential +The location of NN potential is: ../nnlib/ +AEV loaded from: ../nnlib/aev_scripted.pt +Custom model loaded from: ../nnlib/custom_model_script.pt + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0002780347 + + ML ENERGY -76.3763809204 + + TOTAL ENERGY -76.3761028857 + + + REFERENCE ENERGY -76.3761028857 + COMPUTED ENERGY -76.3761028857 MATCH + + + COMPUTING NUMERICAL GRADIENT + + +TESTING GRADIENTS ON EFP FRAGMENTS +A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +N F0002 7.76846310E-06 -4.23532724E-03 1.83598892E-06 DOES NOT MATCH +A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 +N D0002 -8.48820831E-04 7.26961017E-04 -1.93745435E-04 DOES NOT MATCH + +TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS + +A A0001 3.52228941E-02 4.86947112E-02 5.43569729E-02 +N A0001 3.43134096E-02 5.67428210E-02 5.24876709E-02 DOES NOT MATCH + +A A0002 1.15026542E-02 -6.02721083E-02 -1.80932036E-03 +N A0002 1.21120809E-02 -6.25816712E-02 -2.01864911E-03 DOES NOT MATCH + +A A0003 -4.58801043E-02 9.68873376E-03 -5.04283531E-02 +N A0003 -4.64332590E-02 8.05552662E-03 -5.04708577E-02 DOES NOT MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:45 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_gtest_3.out.x b/tests/torch_mm_gtest_3.out.x new file mode 100644 index 00000000..60019c45 --- /dev/null +++ b/tests/torch_mm_gtest_3.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3938 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_3.out.y b/tests/torch_mm_gtest_3.out.y new file mode 100644 index 00000000..f6f2211e --- /dev/null +++ b/tests/torch_mm_gtest_3.out.y @@ -0,0 +1,139 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:46 2025 + +SIMULATION SETTINGS + +run_type gtest +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -76.3938 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 +A01O -1.815220 5.663988 0.000000 +A02H -1.616905 4.722730 0.001942 +A03H -2.465495 5.770431 -0.695494 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0056201495 + LJ ENERGY 0.0002780347 + + ML ENERGY -76.3884295676 + + TOTAL ENERGY -76.3937716824 + + + REFERENCE ENERGY -76.3937716824 + COMPUTED ENERGY -76.3937716824 MATCH + + + COMPUTING NUMERICAL GRADIENT + + +TESTING GRADIENTS ON EFP FRAGMENTS +A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 +N F0002 -8.45443414E-04 1.88866178E-03 -2.11929638E-03 MATCH +A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 +N D0002 1.76309133E-04 -1.90168475E-04 4.18507882E-03 MATCH + +TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS + +A A0001 -4.79660461E-03 -8.30439319E-03 -3.14161553E-03 +N A0001 -5.96591078E-03 -1.22805222E-02 -5.35654803E-03 DOES NOT MATCH + +A A0002 -6.76513572E-04 3.46303741E-03 -5.57374877E-04 +N A0002 6.36121764E-05 5.74485725E-03 7.90364750E-04 DOES NOT MATCH + +A A0003 6.31856216E-03 2.95269046E-03 5.81828595E-03 +N A0003 6.75267036E-03 4.64848163E-03 6.68547966E-03 DOES NOT MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_1.out.x b/tests/torch_mm_opt_1.out.x new file mode 100644 index 00000000..17de0bb3 --- /dev/null +++ b/tests/torch_mm_opt_1.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 1 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_1.out.y b/tests/torch_mm_opt_1.out.y new file mode 100644 index 00000000..fbd362b9 --- /dev/null +++ b/tests/torch_mm_opt_1.out.y @@ -0,0 +1,2327 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:46 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 1 +enable_torch true +enable_elpot false +opt_special_frag 0 +torch_nn ani1.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani1.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI1x_saved2.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0058237165 + LJ ENERGY 0.0002791012 + + ML ENERGY -76.3883504657 + + TOTAL ENERGY -76.3938950811 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0101329175 + MAXIMUM GRADIENT 0.0169335900 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.820555 5.670795 -0.005344 +A02H -1.615353 4.717436 0.004110 +A03H -2.472434 5.737190 -0.710722 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0061159010 + LJ ENERGY 0.0002490076 + + ML ENERGY -76.3884210171 + + TOTAL ENERGY -76.3942879104 + + + ENERGY CHANGE -0.0003928294 + RMS GRADIENT 0.0019368427 + MAXIMUM GRADIENT 0.0041007198 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.819958 5.669844 -0.005804 +A02H -1.615028 4.716938 0.005902 +A03H -2.473013 5.737671 -0.711119 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0061216510 + LJ ENERGY 0.0002529581 + + ML ENERGY -76.3884429516 + + TOTAL ENERGY -76.3943116445 + + + ENERGY CHANGE -0.0000237340 + RMS GRADIENT 0.0015915609 + MAXIMUM GRADIENT 0.0037586558 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.816219 5.664377 -0.010639 +A02H -1.613592 4.712246 0.019645 +A03H -2.475240 5.739475 -0.712030 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0062208626 + LJ ENERGY 0.0002757613 + + ML ENERGY -76.3884608703 + + TOTAL ENERGY -76.3944059716 + + + ENERGY CHANGE -0.0000943272 + RMS GRADIENT 0.0013467635 + MAXIMUM GRADIENT 0.0020789874 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.810290 5.662336 -0.013492 +A02H -1.615781 4.707753 0.031348 +A03H -2.475576 5.736156 -0.711725 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0063320789 + LJ ENERGY 0.0002840139 + + ML ENERGY -76.3884229012 + + TOTAL ENERGY -76.3944709661 + + + ENERGY CHANGE -0.0000649945 + RMS GRADIENT 0.0018294971 + MAXIMUM GRADIENT 0.0029075111 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 5 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.776939 5.648520 -0.032253 +A02H -1.632784 4.687300 0.096710 +A03H -2.471611 5.711596 -0.704233 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0068747222 + LJ ENERGY 0.0003425693 + + ML ENERGY -76.3882056590 + + TOTAL ENERGY -76.3947378119 + + + ENERGY CHANGE -0.0002668458 + RMS GRADIENT 0.0032825033 + MAXIMUM GRADIENT 0.0049791382 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 6 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.750320 5.635626 -0.043637 +A02H -1.648637 4.676885 0.140251 +A03H -2.465266 5.686712 -0.693918 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0071287427 + LJ ENERGY 0.0004011678 + + ML ENERGY -76.3882249150 + + TOTAL ENERGY -76.3949524899 + + + ENERGY CHANGE -0.0002146780 + RMS GRADIENT 0.0031583735 + MAXIMUM GRADIENT 0.0048675094 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 7 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.715297 5.601650 -0.049722 +A02H -1.659781 4.663901 0.190467 +A03H -2.451584 5.641576 -0.665502 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0072752701 + LJ ENERGY 0.0005811040 + + ML ENERGY -76.3884804271 + + TOTAL ENERGY -76.3951745931 + + + ENERGY CHANGE -0.0002221033 + RMS GRADIENT 0.0036966656 + MAXIMUM GRADIENT 0.0066889458 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B 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ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0141532994 + LJ ENERGY 0.0026059397 + + ML ENERGY -76.3882052166 + + TOTAL ENERGY -76.3997525764 + + + ENERGY CHANGE -0.0000094028 + RMS GRADIENT 0.0009299237 + MAXIMUM GRADIENT 0.0014997160 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 53 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -0.392481 4.721233 1.146437 +A02H -0.854265 3.977637 0.703969 +A03H -0.987431 4.918503 1.879017 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142052728 + LJ ENERGY 0.0027033457 + + ML ENERGY -76.3882757941 + + TOTAL ENERGY -76.3997777212 + + + ENERGY CHANGE -0.0000251448 + RMS GRADIENT 0.0009978075 + MAXIMUM GRADIENT 0.0018990218 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 54 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -0.352126 4.665585 1.191918 +A02H -0.833671 3.950402 0.720620 +A03H -0.924431 4.827942 1.953879 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142579944 + LJ ENERGY 0.0027163296 + + ML ENERGY -76.3882474782 + + TOTAL ENERGY -76.3997891431 + + + ENERGY CHANGE -0.0000114219 + RMS GRADIENT 0.0006824253 + MAXIMUM GRADIENT 0.0013905961 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 55 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -0.350904 4.666597 1.192378 +A02H -0.828112 3.951028 0.717429 +A03H -0.931176 4.820348 1.948453 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142820494 + LJ ENERGY 0.0026853283 + + ML ENERGY -76.3882098351 + + TOTAL ENERGY -76.3998065562 + + + ENERGY CHANGE -0.0000174131 + RMS GRADIENT 0.0002737584 + MAXIMUM GRADIENT 0.0005535430 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 56 STEPS + + GEOMETRY (ANGSTROMS) + 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1.984459 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142546849 + LJ ENERGY 0.0026536962 + + ML ENERGY -76.3882212587 + + TOTAL ENERGY -76.3998222474 + + + ENERGY CHANGE -0.0000058820 + RMS GRADIENT 0.0004105647 + MAXIMUM GRADIENT 0.0007950684 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 58 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -0.319791 4.622055 1.229368 +A02H -0.791902 3.929094 0.718504 +A03H -0.899757 4.727294 1.994322 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142680119 + LJ ENERGY 0.0026592765 + + ML ENERGY -76.3882146053 + + TOTAL ENERGY -76.3998233408 + + + ENERGY CHANGE -0.0000010933 + RMS GRADIENT 0.0001253446 + MAXIMUM GRADIENT 0.0002338078 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.663988 -0.000000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -0.321756 4.624333 1.227168 +A02H -0.793029 3.930008 0.717339 +A03H -0.902616 4.731432 1.990984 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0142763041 + LJ ENERGY 0.0026671400 + + ML ENERGY -76.3882144255 + + TOTAL ENERGY -76.3998235897 + + + ENERGY CHANGE -0.0000002489 + RMS GRADIENT 0.0001777991 + MAXIMUM GRADIENT 0.0002905564 + + + +OPTIMIZATION CONVERGED IN 59 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:46 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_2.out.x b/tests/torch_mm_opt_2.out.x new file mode 100644 index 00000000..229df3bc --- /dev/null +++ b/tests/torch_mm_opt_2.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 1 +torch_nn ani2.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_2.out.y b/tests/torch_mm_opt_2.out.y new file mode 100644 index 00000000..94581acc --- /dev/null +++ b/tests/torch_mm_opt_2.out.y @@ -0,0 +1,1463 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:47 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot false +opt_special_frag 1 +torch_nn ani2.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: ani2.pt +The location of NN potential is: ../nnlib/ +Model loaded from: ../nnlib/ANI2x_saved.pt + +SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.863988 -0.300000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.815841 5.662265 -0.001087 +A02H -1.617526 4.721007 0.000855 +A03H -2.466117 5.768707 -0.696581 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0107342521 + LJ ENERGY 0.0016890975 + + ML ENERGY -76.3102273842 + + TOTAL ENERGY -76.3192725388 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.1297887655 + MAXIMUM GRADIENT 0.2892933839 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.707907 2.839325 -0.225700 +A02H -1.621015 1.765668 -0.006454 +A03H -2.580038 2.721602 -0.781028 +A01O -1.815587 5.662002 -0.000862 +A02H -1.617949 4.720601 0.001014 +A03H -2.465561 5.769008 -0.696551 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0104613459 + LJ ENERGY 0.0014696759 + + ML ENERGY -76.3696164409 + + TOTAL ENERGY -76.3786081108 + + + ENERGY CHANGE -0.0593355720 + RMS GRADIENT 0.0385866798 + MAXIMUM GRADIENT 0.0972499618 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.717366 2.809245 -0.227264 +A02H -1.620104 1.792339 -0.009879 +A03H -2.571884 2.725445 -0.776318 +A01O -1.815273 5.661627 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ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0127723579 + LJ ENERGY 0.0021765849 + + ML ENERGY -76.3882922331 + + TOTAL ENERGY -76.3988880062 + + + ENERGY CHANGE -0.0000002897 + RMS GRADIENT 0.0010100600 + MAXIMUM GRADIENT 0.0022059031 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 25 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.004442 2.865746 -0.386514 +A02H -1.439043 2.213771 0.045930 +A03H -2.678315 2.333792 -0.828502 +A01O -1.606884 5.560622 0.169642 +A02H -1.721064 4.612330 0.055604 +A03H -1.871088 5.936599 -0.671035 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0127805789 + LJ ENERGY 0.0021884609 + + ML ENERGY -76.3882960738 + + TOTAL ENERGY -76.3988881918 + + + ENERGY CHANGE -0.0000001856 + RMS GRADIENT 0.0007639765 + MAXIMUM GRADIENT 0.0015632202 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 26 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.006273 2.865927 -0.387923 +A02H -1.438565 2.217494 0.045891 +A03H -2.678453 2.331410 -0.828170 +A01O -1.605471 5.558988 0.170856 +A02H -1.722066 4.611142 0.055562 +A03H -1.865858 5.936519 -0.670316 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0127899693 + LJ ENERGY 0.0022002885 + + ML ENERGY -76.3882986358 + + TOTAL ENERGY -76.3988883167 + + + ENERGY CHANGE -0.0000001249 + RMS GRADIENT 0.0005473100 + MAXIMUM GRADIENT 0.0009384594 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 27 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.009095 2.866304 -0.390110 +A02H -1.437787 2.223072 0.045860 +A03H -2.678710 2.327500 -0.827688 +A01O -1.603283 5.556743 0.172755 +A02H -1.723992 4.609693 0.055168 +A03H -1.857561 5.937058 -0.669031 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0128048054 + LJ ENERGY 0.0022156856 + + ML ENERGY -76.3883002221 + + TOTAL ENERGY -76.3988893419 + + + ENERGY CHANGE -0.0000010252 + RMS GRADIENT 0.0003548117 + MAXIMUM GRADIENT 0.0005795977 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 28 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.022782 2.868525 -0.400952 +A02H -1.434010 2.250643 0.045644 +A03H -2.680156 2.307147 -0.825312 +A01O -1.592460 5.546190 0.182282 +A02H -1.735446 4.603966 0.051635 +A03H -1.814937 5.941591 -0.661555 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0128796994 + LJ ENERGY 0.0022864531 + + ML ENERGY -76.3882986381 + + TOTAL ENERGY -76.3988918844 + + + ENERGY CHANGE -0.0000025425 + RMS GRADIENT 0.0005229753 + MAXIMUM GRADIENT 0.0015267099 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 29 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.034863 2.871461 -0.410899 +A02H -1.431257 2.273381 0.045221 +A03H -2.680764 2.288137 -0.822576 +A01O -1.583055 5.538514 0.190665 +A02H -1.745194 4.601234 0.047430 +A03H -1.776894 5.947050 -0.653980 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0129475738 + LJ ENERGY 0.0023335324 + + ML ENERGY -76.3882987961 + + TOTAL ENERGY -76.3989128376 + + + ENERGY CHANGE -0.0000209532 + RMS GRADIENT 0.0005847338 + MAXIMUM GRADIENT 0.0014534961 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 30 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.041567 2.873435 -0.417007 +A02H -1.430475 2.289521 0.044250 +A03H -2.681430 2.274779 -0.820635 +A01O -1.576837 5.533049 0.196309 +A02H -1.752295 4.599592 0.044085 +A03H -1.750715 5.950409 -0.648367 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0129939758 + LJ ENERGY 0.0023735899 + + ML ENERGY -76.3882990581 + + TOTAL ENERGY -76.3989194440 + + + ENERGY CHANGE -0.0000066064 + RMS GRADIENT 0.0005278859 + MAXIMUM GRADIENT 0.0010131971 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 31 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.040981 2.873397 -0.416669 +A02H -1.430514 2.287210 0.044475 +A03H -2.681117 2.276273 -0.820592 +A01O -1.577631 5.533932 0.195665 +A02H -1.752356 4.600270 0.043851 +A03H -1.753436 5.951011 -0.648751 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0129918436 + LJ ENERGY 0.0023664987 + + ML ENERGY -76.3883008645 + + TOTAL ENERGY -76.3989262094 + + + ENERGY CHANGE -0.0000067655 + RMS GRADIENT 0.0001887714 + MAXIMUM GRADIENT 0.0003656509 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 32 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.039767 2.873324 -0.416071 +A02H -1.430927 2.284740 0.044520 +A03H -2.680839 2.277946 -0.820500 +A01O -1.578624 5.534824 0.194889 +A02H -1.752694 4.600979 0.043453 +A03H -1.756617 5.951705 -0.649166 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0129909001 + LJ ENERGY 0.0023624018 + + ML ENERGY -76.3883010425 + + TOTAL ENERGY -76.3989295408 + + + ENERGY CHANGE -0.0000033314 + RMS GRADIENT 0.0001703278 + MAXIMUM GRADIENT 0.0004035908 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 33 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.038918 2.873625 -0.416762 +A02H -1.431446 2.284004 0.044541 +A03H -2.680577 2.278057 -0.819672 +A01O -1.579127 5.534973 0.194789 +A02H -1.755943 4.601963 0.041399 +A03H -1.755981 5.954155 -0.648365 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0130019393 + LJ ENERGY 0.0023665426 + + ML ENERGY -76.3883007953 + + TOTAL ENERGY -76.3989361920 + + + ENERGY CHANGE -0.0000066512 + RMS GRADIENT 0.0001833905 + MAXIMUM GRADIENT 0.0004996325 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 34 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.037009 2.873651 -0.417928 +A02H -1.431650 2.283179 0.045156 +A03H -2.681154 2.279195 -0.818771 +A01O -1.580141 5.534432 0.194502 +A02H -1.760111 4.602391 0.038900 +A03H -1.755873 5.956253 -0.647570 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0130186249 + LJ ENERGY 0.0023804082 + + ML ENERGY -76.3883007948 + + TOTAL ENERGY -76.3989390114 + + + ENERGY CHANGE -0.0000028193 + RMS GRADIENT 0.0001584153 + MAXIMUM GRADIENT 0.0003639760 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + FINAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -2.037009 2.873651 -0.417928 +A02H -1.431650 2.283179 0.045156 +A03H -2.681154 2.279195 -0.818771 +A01O -1.580141 5.534432 0.194502 +A02H -1.760111 4.602391 0.038900 +A03H -1.755873 5.956253 -0.647570 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY -0.0130186249 + LJ ENERGY 0.0023804082 + + ML ENERGY -76.3883007948 + + TOTAL ENERGY -76.3989390114 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0001584153 + MAXIMUM GRADIENT 0.0003639760 + + + +OPTIMIZATION CONVERGED IN 35 STEPS +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:47 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_3.out.x b/tests/torch_mm_opt_3.out.x new file mode 100644 index 00000000..5db67c6d --- /dev/null +++ b/tests/torch_mm_opt_3.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 1 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_3.out.y b/tests/torch_mm_opt_3.out.y new file mode 100644 index 00000000..5f3315ca --- /dev/null +++ b/tests/torch_mm_opt_3.out.y @@ -0,0 +1,481 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:47 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 1 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +Chosen nn_type: Custom model using AEV + electrostatic potential +The location of NN potential is: ../nnlib/ +AEV loaded from: ../nnlib/aev_scripted.pt +Custom model loaded from: ../nnlib/custom_model_script.pt + +SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.863988 -0.300000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.815841 5.662265 -0.001087 +A02H -1.617526 4.721007 0.000855 +A03H -2.466117 5.768707 -0.696581 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0016890975 + + ML ENERGY -76.3293533325 + + TOTAL ENERGY -76.3276642350 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0621541957 + MAXIMUM GRADIENT 0.1592299767 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.795288 2.748644 -0.269330 +A02H -1.575713 1.770278 0.022617 +A03H -2.538181 2.807900 -0.766669 +A01O -1.815344 5.661751 -0.000648 +A02H -1.618353 4.720215 0.001165 +A03H -2.465031 5.769294 -0.696523 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0006712381 + + ML ENERGY -76.3678207397 + + TOTAL ENERGY -76.3671495016 + + + ENERGY CHANGE -0.0394852666 + RMS GRADIENT 0.0280660480 + MAXIMUM GRADIENT 0.0741839125 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 2 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.783124 2.690188 -0.252147 +A02H -1.578053 1.820133 0.013564 +A03H -2.548718 2.817814 -0.775296 +A01O -1.814729 5.660506 -0.000169 +A02H -1.616575 4.719217 0.002732 +A03H -2.463840 5.766589 -0.696805 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0003602243 + + ML ENERGY -76.3799743652 + + TOTAL ENERGY -76.3796141409 + + + ENERGY CHANGE -0.0124646393 + RMS GRADIENT 0.0120924435 + MAXIMUM GRADIENT 0.0257253133 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 3 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.787737 2.686790 -0.254462 +A02H -1.581000 1.828008 0.010440 +A03H -2.541580 2.814084 -0.770141 +A01O -1.814389 5.659821 0.000094 +A02H -1.615071 4.718780 0.003825 +A03H -2.463205 5.764575 -0.697017 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0003467216 + + ML ENERGY -76.3806381226 + + TOTAL ENERGY -76.3802914010 + + + ENERGY CHANGE -0.0006772601 + RMS GRADIENT 0.0074552480 + MAXIMUM GRADIENT 0.0225053257 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 4 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.788457 2.690706 -0.255456 +A02H -1.582242 1.826824 0.009801 +A03H -2.539751 2.811595 -0.768595 +A01O -1.814283 5.659599 0.000175 +A02H -1.614551 4.718647 0.004187 +A03H -2.463010 5.763887 -0.697089 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0003657608 + + ML ENERGY -76.3807754517 + + TOTAL ENERGY -76.3804096909 + + + ENERGY CHANGE -0.0001182899 + RMS GRADIENT 0.0053833164 + MAXIMUM GRADIENT 0.0108396362 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 5 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.785331 2.697223 -0.254079 +A02H -1.587401 1.828949 0.006088 +A03H -2.538290 2.804012 -0.766638 +A01O -1.813825 5.658623 0.000526 +A02H -1.612477 4.718021 0.005681 +A03H -2.462151 5.761071 -0.697383 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0004025561 + + ML ENERGY -76.3809814453 + + TOTAL ENERGY -76.3805788892 + + + ENERGY CHANGE -0.0001691983 + RMS GRADIENT 0.0034089343 + MAXIMUM GRADIENT 0.0060765211 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 6 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.781649 2.704347 -0.251874 +A02H -1.592924 1.835379 0.001494 +A03H -2.538106 2.793534 -0.765356 +A01O -1.812477 5.655770 0.001559 +A02H -1.606839 4.716120 0.009880 +A03H -2.459565 5.753266 -0.698206 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0004540343 + + ML ENERGY -76.3811492920 + + TOTAL ENERGY -76.3806952576 + + + ENERGY CHANGE -0.0001163684 + RMS GRADIENT 0.0022914307 + MAXIMUM GRADIENT 0.0060391135 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 7 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.780850 2.706819 -0.251424 +A02H -1.594271 1.837110 0.000350 +A03H -2.538131 2.790414 -0.765046 +A01O -1.812004 5.654760 0.001921 +A02H -1.605008 4.715417 0.011290 +A03H -2.458639 5.750664 -0.698483 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0004725711 + + ML ENERGY -76.3811721802 + + TOTAL ENERGY -76.3806996091 + + + ENERGY CHANGE -0.0000043514 + RMS GRADIENT 0.0022543658 + MAXIMUM GRADIENT 0.0063092303 + + + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer direction search + + L-BFGS-B optimizer new step + STATE AFTER 8 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.780850 2.706819 -0.251424 +A02H -1.594271 1.837110 0.000350 +A03H -2.538131 2.790414 -0.765046 +A01O -1.812004 5.654760 0.001921 +A02H -1.605008 4.715417 0.011290 +A03H -2.458639 5.750664 -0.698483 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0004725711 + + ML ENERGY -76.3811721802 + + TOTAL ENERGY -76.3806996091 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0022543658 + MAXIMUM GRADIENT 0.0063092303 + + + +L-BFGS-B is unable to make an optimization step + +OPTIMIZATION HAS NOT CONVERGED +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_mm_opt_4.out.x b/tests/torch_mm_opt_4.out.x new file mode 100644 index 00000000..b7162703 --- /dev/null +++ b/tests/torch_mm_opt_4.out.x @@ -0,0 +1,83 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + + + +JOB TERMINATED +PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_4.out.y b/tests/torch_mm_opt_4.out.y new file mode 100644 index 00000000..76facfe2 --- /dev/null +++ b/tests/torch_mm_opt_4.out.y @@ -0,0 +1,3980 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 + +SIMULATION SETTINGS + +run_type opt +coord atoms +terms qq lj +special_terms qq lj +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 200 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0005 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment 0 +enable_torch true +enable_elpot true +opt_special_frag 0 +torch_nn ani.pt +ml_path ../nnlib/ +userml_path . +custom_nn custom_model_script.pt +aev_nn aev_scripted.pt +atom_gradient mm +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 1 + + +Chosen nn_type: Custom model using AEV + electrostatic potential +The location of NN potential is: ../nnlib/ +AEV loaded from: ../nnlib/aev_scripted.pt +Custom model loaded from: ../nnlib/custom_model_script.pt + +SPECIAL FRAGMENT ENERGY MINIMIZATION JOB + + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.863988 -0.300000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 7.00482944E-04 -6.70593371E-04 6.21580831E-04 +TORQUE 2.93641035E-03 -3.28557608E-04 -4.47284794E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -7.00482944E-04 6.70593371E-04 -6.21580831E-04 +TORQUE 7.16434690E-04 6.81230656E-04 7.36800544E-04 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.815220 2.863988 -0.300000 + 1 -1.617480 1.725461 0.001936 + 1 -2.476026 2.736906 -0.714908 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 -0.026775 0.165652 -0.042620 + 1 -0.057586 -0.063621 -0.028217 + 1 0.084361 -0.102031 0.070837 +------------------------------------------------------------ + + Torch energy -76.329376 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0016644440 + + ML ENERGY -76.3293762207 + + TOTAL ENERGY -76.3277117767 + + + INITIAL STATE + + GEOMETRY (ANGSTROMS) + +A01O -1.815220 2.863988 -0.300000 +A02H -1.617480 1.725461 0.001936 +A03H -2.476026 2.736906 -0.714908 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0016644440 + + ML ENERGY -76.3293762207 + + TOTAL ENERGY -76.3277117767 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0802410071 + MAXIMUM GRADIENT 0.1592895958 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O -1.755572 2.513824 -0.207494 +A02H -1.490309 1.861236 0.065021 +A03H -2.664385 2.952768 -0.871866 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 1.68753866E-03 -1.74091676E-03 1.14688292E-03 +TORQUE 5.34234245E-03 -6.44742913E-04 -7.74212708E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -1.68753866E-03 1.74091676E-03 -1.14688292E-03 +TORQUE 2.02943187E-03 1.35652213E-03 -2.02435005E-03 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.755572 2.513824 -0.207494 + 1 -1.490309 1.861236 0.065021 + 1 -2.664385 2.952768 -0.871866 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.296640 0.051518 0.187662 + 1 -0.211741 0.046073 -0.146368 + 1 -0.084900 -0.097591 -0.041294 +------------------------------------------------------------ + + Torch energy -76.328049 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0001547543 + + ML ENERGY -76.3280487061 + + TOTAL ENERGY -76.3282034604 + + + + L-BFGS-B optimizer new step + STATE AFTER 1 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -1.755572 2.513824 -0.207494 +A02H -1.490309 1.861236 0.065021 +A03H -2.664385 2.952768 -0.871866 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0001547543 + + ML ENERGY -76.3280487061 + + TOTAL ENERGY -76.3282034604 + + + ENERGY CHANGE -0.0004916837 + RMS GRADIENT 0.1534201602 + MAXIMUM GRADIENT 0.2969112887 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O -1.845077 2.171584 -0.214230 +A02H -1.270743 1.962313 0.194192 +A03H -2.796677 3.196129 -0.996110 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 1.75236468E-03 1.25426163E-04 1.27540664E-03 +TORQUE 6.84249250E-03 -8.04612262E-04 -9.38058218E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -1.75236468E-03 -1.25426163E-04 -1.27540664E-03 +TORQUE 1.30182328E-03 1.39073075E-03 -1.86706658E-03 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.845077 2.171584 -0.214230 + 1 -1.270743 1.962313 0.194192 + 1 -2.796677 3.196129 -0.996110 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.101234 -0.148323 0.089281 + 1 0.002337 0.022637 -0.001983 + 1 -0.103571 0.125686 -0.087298 +------------------------------------------------------------ + + Torch energy -76.259384 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0003356647 + + ML ENERGY -76.2593841553 + + TOTAL ENERGY -76.2597198199 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O -1.781129 2.416101 -0.209417 +A02H -1.427614 1.890098 0.101904 +A03H -2.702160 3.022257 -0.907342 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 1.70224844E-03 -1.22258019E-03 1.18845549E-03 +TORQUE 5.73426637E-03 -6.81554927E-04 -8.15936810E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -1.70224844E-03 1.22258019E-03 -1.18845549E-03 +TORQUE 1.88279316E-03 1.35989432E-03 -2.05288088E-03 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.781129 2.416101 -0.209417 + 1 -1.427614 1.890098 0.101904 + 1 -2.702160 3.022257 -0.907342 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.163150 -0.353692 0.160106 + 1 -0.128409 0.292062 -0.128039 + 1 -0.034741 0.061630 -0.032066 +------------------------------------------------------------ + + Torch energy -76.348770 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0002668953 + + ML ENERGY -76.3487701416 + + TOTAL ENERGY -76.3490370369 + + + + L-BFGS-B optimizer direction search + GEOMETRY (ANGSTROMS) + +A01O -1.767992 2.466334 -0.208428 +A02H -1.459841 1.875262 0.082945 +A03H -2.682743 2.986538 -0.889106 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + GRADIENT ON FRAGMENT 1 (tip3p_mm_l) + +FORCE 1.69410383E-03 -1.49786776E-03 1.16710532E-03 +TORQUE 5.52894191E-03 -6.61647003E-04 -7.93983428E-03 + + GRADIENT ON FRAGMENT 2 (tip3p_mm_l) + +FORCE -1.69410383E-03 1.49786776E-03 -1.16710532E-03 +TORQUE 1.96413449E-03 1.35737384E-03 -2.04379140E-03 + + + + TORCH INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.767992 2.466334 -0.208428 + 1 -1.459841 1.875262 0.082945 + 1 -2.682743 2.986538 -0.889106 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.215150 -0.130114 0.161254 + 1 -0.200849 0.188322 -0.160516 + 1 -0.014301 -0.058208 -0.000738 +------------------------------------------------------------ + + Torch energy -76.349739 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0002189366 + + ML ENERGY -76.3497390747 + + TOTAL ENERGY -76.3499580113 + + + + L-BFGS-B optimizer new step + 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INFO +----------- + + Special fragment coordinates (Angstroms) +----------------------------------------------------------- + Atom X Y Z + 8 -1.955598 2.472580 -0.332460 + 1 -1.384141 1.852225 0.136893 + 1 -2.575041 3.008369 -0.822149 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.017798 0.039119 0.006460 + 1 -0.015308 -0.013494 -0.008370 + 1 -0.002490 -0.025625 0.001909 +------------------------------------------------------------ + + Torch energy -76.464951 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0002273629 + + ML ENERGY -76.4649505615 + + TOTAL ENERGY -76.4651779244 + + + + L-BFGS-B optimizer new 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-2.760513 2.780782 -0.946481 +----------------------------------------------------------- + + Special fragment atom gradients +----------------------------------------------------------- + Atom X Y Z + 8 0.001885 0.005542 0.000639 + 1 -0.000652 -0.002882 -0.000097 + 1 -0.001233 -0.002660 -0.000542 +------------------------------------------------------------ + + Torch energy -76.467979 + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0001970981 + + ML ENERGY -76.4679794312 + + TOTAL ENERGY -76.4681765292 + + + + L-BFGS-B optimizer new step + STATE AFTER 23 STEPS + + GEOMETRY (ANGSTROMS) + +A01O -2.028873 2.501099 -0.385501 +A02H -1.299752 2.210882 0.175027 +A03H -2.760513 2.780782 -0.946481 +A01O -1.815220 5.663988 -0.000000 +A02H -1.617480 4.725461 0.001936 +A03H -2.476026 5.736906 -0.714908 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000000000 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY -0.0001970981 + + ML ENERGY -76.4679794312 + + TOTAL ENERGY -76.4681765292 + + + ENERGY CHANGE 0.0000000000 + RMS GRADIENT 0.0009594780 + MAXIMUM GRADIENT 0.0017229911 + + + +L-BFGS-B is unable to make an optimization step + +OPTIMIZATION HAS NOT CONVERGED +ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_1a.out.x b/tests/total_1a.out.x new file mode 100644 index 00000000..71bee636 --- /dev/null +++ b/tests/total_1a.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00019229 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001922903 + + + REFERENCE ENERGY 0.0001922903 + COMPUTED ENERGY 0.0001922903 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 +N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH +A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 +N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH +A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 +N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH +A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_1a.out.y b/tests/total_1a.out.y new file mode 100644 index 00000000..ca3e5577 --- /dev/null +++ b/tests/total_1a.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00019229 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0002900482 + POLARIZATION ENERGY -0.0000123244 + DISPERSION ENERGY -0.0000989033 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001922903 + + + REFERENCE ENERGY 0.0001922903 + COMPUTED ENERGY 0.0001922903 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 +N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH +A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 +N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH +A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 +N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH +A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 +N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_2a.out.x b/tests/total_2a.out.x new file mode 100644 index 00000000..62b09790 --- /dev/null +++ b/tests/total_2a.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000744086 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY -0.0014688087 + EXCHANGE REPULSION ENERGY 0.0008442709 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0007439848 + + + REFERENCE ENERGY 0.0007440865 + COMPUTED ENERGY 0.0007439848 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.17546377E-04 -7.04872872E-04 -1.76890881E-03 +N F0001 -2.17546324E-04 -7.04872384E-04 -1.76890881E-03 MATCH +A D0001 -2.64725799E-03 5.49129688E-04 -2.64725799E-03 +N D0001 -2.64722081E-03 5.49051673E-04 -2.64722081E-03 MATCH +A F0002 -6.59584680E-04 1.12614370E-04 -4.84253527E-04 +N F0002 -6.59630793E-04 1.12634811E-04 -4.84252641E-04 MATCH +A D0002 1.93169948E-05 5.42796335E-04 -3.58482255E-04 +N D0002 1.89113421E-05 5.42450683E-04 -3.58067196E-04 MATCH +A F0003 5.72639160E-04 4.07225755E-04 8.46770503E-04 +N F0003 5.72639039E-04 4.07225722E-04 8.46770656E-04 MATCH +A D0003 -4.98345774E-04 -5.10568683E-04 1.47044945E-03 +N D0003 -4.98319197E-04 -5.10575914E-04 1.47042023E-03 MATCH +A F0004 -9.71796513E-05 4.51487326E-04 9.90339508E-04 +N F0004 -9.71793827E-05 4.51487300E-04 9.90339591E-04 MATCH +A D0004 5.89746848E-04 1.35652965E-04 1.96605226E-03 +N D0004 5.89737700E-04 1.35687973E-04 1.96601028E-03 MATCH +A F0005 4.01671548E-04 -2.66454578E-04 4.16052328E-04 +N F0005 4.01717466E-04 -2.66475439E-04 4.16051210E-04 MATCH +A D0005 -9.02404715E-04 -1.54216179E-04 2.90080785E-04 +N D0005 -9.02306463E-04 -1.54185708E-04 2.90051540E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_2a.out.y b/tests/total_2a.out.y new file mode 100644 index 00000000..eb58a83a --- /dev/null +++ b/tests/total_2a.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000744086 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0015865518 + POLARIZATION ENERGY -0.0002180292 + DISPERSION ENERGY -0.0014688087 + EXCHANGE REPULSION ENERGY 0.0008442709 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0007439848 + + + REFERENCE ENERGY 0.0007440865 + COMPUTED ENERGY 0.0007439848 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.17546377E-04 -7.04872872E-04 -1.76890881E-03 +N F0001 -2.17546324E-04 -7.04872385E-04 -1.76890881E-03 MATCH +A D0001 -2.64725799E-03 5.49129688E-04 -2.64725799E-03 +N D0001 -2.64722080E-03 5.49051674E-04 -2.64722080E-03 MATCH +A F0002 -6.59584680E-04 1.12614370E-04 -4.84253527E-04 +N F0002 -6.59630792E-04 1.12634811E-04 -4.84252640E-04 MATCH +A D0002 1.93169948E-05 5.42796335E-04 -3.58482255E-04 +N D0002 1.89113414E-05 5.42450683E-04 -3.58067197E-04 MATCH +A F0003 5.72639160E-04 4.07225755E-04 8.46770503E-04 +N F0003 5.72639039E-04 4.07225722E-04 8.46770656E-04 MATCH +A D0003 -4.98345774E-04 -5.10568683E-04 1.47044945E-03 +N D0003 -4.98319197E-04 -5.10575914E-04 1.47042023E-03 MATCH +A F0004 -9.71796513E-05 4.51487326E-04 9.90339508E-04 +N F0004 -9.71793828E-05 4.51487300E-04 9.90339591E-04 MATCH +A D0004 5.89746848E-04 1.35652965E-04 1.96605226E-03 +N D0004 5.89737700E-04 1.35687973E-04 1.96601028E-03 MATCH +A F0005 4.01671548E-04 -2.66454578E-04 4.16052328E-04 +N F0005 4.01717463E-04 -2.66475439E-04 4.16051211E-04 MATCH +A D0005 -9.02404715E-04 -1.54216179E-04 2.90080785E-04 +N D0005 -9.02306464E-04 -1.54185709E-04 2.90051540E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:48 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_3a.out.x b/tests/total_3a.out.x new file mode 100644 index 00000000..c28f31fe --- /dev/null +++ b/tests/total_3a.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:58 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00614088 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026552983 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0061420197 + + + REFERENCE ENERGY 0.0061408841 + COMPUTED ENERGY 0.0061420197 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 5.07513193E-03 3.30337376E-03 -6.86670118E-04 +N F0001 5.07404201E-03 3.30213722E-03 -6.86377870E-04 MATCH +A D0001 4.18265763E-05 -5.57979623E-03 -2.18095070E-03 +N D0001 4.23140542E-05 -5.57969472E-03 -2.18105769E-03 MATCH +A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 +N F0002 2.40679823E-04 -3.79862873E-03 1.75417309E-04 MATCH +A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 +N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH +A F0003 -7.09470912E-03 -3.88899429E-03 -1.49275086E-03 +N F0003 -7.09429176E-03 -3.88872217E-03 -1.49239779E-03 MATCH +A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 +N D0003 -4.67896066E-03 -1.11098922E-03 4.03802477E-03 MATCH +A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 +N F0004 -5.09908590E-03 -4.17565735E-03 8.77473835E-04 MATCH +A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 +N D0004 -2.55352965E-03 2.84969285E-03 -1.68401507E-03 MATCH +A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 +N F0005 -1.71798373E-03 2.29303809E-03 -8.25374427E-04 MATCH +A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 +N D0005 -7.87921366E-03 1.56924027E-02 -7.15842538E-03 MATCH +A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 +N F0006 6.12972313E-03 2.42185995E-03 -5.82058464E-04 MATCH +A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 +N D0006 7.48299689E-03 -2.96346068E-03 3.18538190E-03 MATCH +A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 +N F0007 6.69648085E-04 -9.63568878E-05 -2.44536275E-03 MATCH +A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 +N D0007 -1.17224565E-03 -4.43718397E-04 -3.66278694E-03 MATCH +A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 +N F0008 -4.98535088E-04 -1.14237166E-04 3.40216616E-03 MATCH +A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 +N D0008 4.56217252E-03 -3.86390818E-03 9.57053160E-03 MATCH +A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 +N F0009 2.29580338E-03 4.05656695E-03 1.57651432E-03 MATCH +A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 +N D0009 3.76174789E-03 -8.74766391E-04 5.42841681E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:54:59 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_3a.out.y b/tests/total_3a.out.y new file mode 100644 index 00000000..d76be0ce --- /dev/null +++ b/tests/total_3a.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:49 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.00614088 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0039531505 + POLARIZATION ENERGY -0.0026552983 + DISPERSION ENERGY -0.0173897265 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0061420197 + + + REFERENCE ENERGY 0.0061408841 + COMPUTED ENERGY 0.0061420197 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 5.07513193E-03 3.30337376E-03 -6.86670118E-04 +N F0001 5.07404201E-03 3.30213730E-03 -6.86377903E-04 MATCH +A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 +N D0001 4.23140584E-05 -5.57969471E-03 -2.18105769E-03 MATCH +A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 +N F0002 2.40679826E-04 -3.79862868E-03 1.75417294E-04 MATCH +A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 +N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH +A F0003 -7.09470912E-03 -3.88899429E-03 -1.49275086E-03 +N F0003 -7.09429177E-03 -3.88872215E-03 -1.49239786E-03 MATCH +A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 +N D0003 -4.67896066E-03 -1.11098922E-03 4.03802479E-03 MATCH +A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 +N F0004 -5.09908587E-03 -4.17565736E-03 8.77473857E-04 MATCH +A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 +N D0004 -2.55352965E-03 2.84969283E-03 -1.68401508E-03 MATCH +A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 +N F0005 -1.71798374E-03 2.29303808E-03 -8.25374426E-04 MATCH +A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 +N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH +A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 +N F0006 6.12972314E-03 2.42185988E-03 -5.82058443E-04 MATCH +A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 +N D0006 7.48299690E-03 -2.96346067E-03 3.18538192E-03 MATCH +A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 +N F0007 6.69648096E-04 -9.63569199E-05 -2.44536276E-03 MATCH +A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 +N D0007 -1.17224565E-03 -4.43718399E-04 -3.66278695E-03 MATCH +A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 +N F0008 -4.98535162E-04 -1.14237125E-04 3.40216623E-03 MATCH +A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 +N D0008 4.56217251E-03 -3.86390818E-03 9.57053161E-03 MATCH +A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 +N F0009 2.29580347E-03 4.05656696E-03 1.57651431E-03 MATCH +A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 +N D0009 3.76174788E-03 -8.74766390E-04 5.42841682E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:29:50 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_4a.out.y b/tests/total_4a.out.y new file mode 100644 index 00000000..38ec40a9 --- /dev/null +++ b/tests/total_4a.out.y @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:29:50 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00955975 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 +A03H 6.345413 6.812241 0.288197 +A04H 7.058305 5.949423 -1.079492 +A05H 7.988135 6.171142 0.406907 +A01CL1 13.057058 5.708314 0.000000 +A02CL2 14.942942 6.291686 0.000000 +A01C 21.236866 5.294730 -0.298194 +A02H 21.415161 4.418471 0.294249 +A03H 21.415239 5.108893 -1.339420 +A04CL 22.349606 6.556158 0.235138 +A05CL 19.545178 5.757127 -0.102687 +A01C -0.333169 10.439626 0.222043 +A02S -0.099998 12.097118 -0.408502 +A03C 1.549970 12.378633 0.222043 +A04O -0.992282 12.963689 0.354940 +A05H -1.335151 10.136689 -0.045273 +A06H -0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0033615276 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0070273729 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0095597482 + + + REFERENCE ENERGY -0.0095597483 + COMPUTED ENERGY -0.0095597482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 +N F0001 -2.91183437E-04 -6.42370904E-04 6.44316108E-06 MATCH +A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 +N D0001 1.27120436E-05 -2.67738606E-06 2.47146993E-05 MATCH +A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 +N F0002 -1.48667704E-04 -8.30044354E-05 -4.05407873E-05 MATCH +A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 +N D0002 -7.48788412E-04 1.65595940E-04 1.21337912E-03 MATCH +A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 +N F0003 3.25523112E-04 -6.54002372E-05 -9.90874884E-05 MATCH +A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 +N D0003 2.23613718E-03 8.28726466E-04 2.26856230E-03 MATCH +A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 +N F0004 1.61924204E-04 -9.77834275E-04 6.06689816E-05 MATCH +A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 +N D0004 1.39582333E-03 2.88496398E-04 -1.47139483E-04 MATCH +A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 +N F0005 -7.89919939E-06 -1.04844720E-04 1.69896719E-04 MATCH +A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 +N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH +A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 +N F0006 -1.04136898E-05 7.99795581E-05 -1.78880716E-05 MATCH +A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 +N D0006 3.34307616E-05 2.78538017E-05 3.34307617E-05 MATCH +A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 +N F0007 -2.35920578E-04 3.02204191E-04 6.75686135E-05 MATCH +A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 +N D0007 8.36317759E-05 5.83669358E-06 8.36317758E-05 MATCH +A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 +N F0008 2.92985504E-04 5.76513709E-04 -2.10087047E-05 MATCH +A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 +N D0008 -1.77273862E-05 1.83337993E-04 1.82678513E-05 MATCH +A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 +N F0009 -9.52567202E-05 7.11858476E-04 -1.17282425E-04 MATCH +A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 +N D0009 -7.96755209E-05 5.77963054E-04 -7.96755241E-05 MATCH +A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 +N F0010 3.16855480E-05 8.89165951E-06 -2.54654052E-06 MATCH +A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 +N D0010 5.86782180E-05 -5.69323949E-05 3.01471097E-05 MATCH +A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 +N F0011 3.08087703E-05 8.60024623E-05 -7.72683018E-06 MATCH +A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 +N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH +A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 +N F0012 -5.35858097E-05 1.08004594E-04 1.50339163E-06 MATCH +A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 +N D0012 2.89797672E-05 -1.65559621E-04 5.76734878E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:02 2025 +TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_4a.out_bad b/tests/total_4a.out_bad new file mode 100644 index 00000000..4e7b6c78 --- /dev/null +++ b/tests/total_4a.out_bad @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:54:59 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00955975 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 +A03H 6.345413 6.812241 0.288197 +A04H 7.058305 5.949423 -1.079492 +A05H 7.988135 6.171142 0.406907 +A01CL1 13.057058 5.708314 0.000000 +A02CL2 14.942942 6.291686 0.000000 +A01C 21.236866 5.294730 -0.298194 +A02H 21.415161 4.418471 0.294249 +A03H 21.415239 5.108893 -1.339420 +A04CL 22.349606 6.556158 0.235138 +A05CL 19.545178 5.757127 -0.102687 +A01C -0.333169 10.439626 0.222043 +A02S -0.099998 12.097118 -0.408502 +A03C 1.549970 12.378633 0.222043 +A04O -0.992282 12.963689 0.354940 +A05H -1.335151 10.136689 -0.045273 +A06H -0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0033615276 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0070273729 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0095597482 + + + REFERENCE ENERGY -0.0095597483 + COMPUTED ENERGY -0.0095597482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 +N F0001 -2.91183423E-04 -6.42370865E-04 6.44315597E-06 MATCH +A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 +N D0001 1.27120449E-05 -2.67739219E-06 2.47146988E-05 MATCH +A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 +N F0002 -1.48667714E-04 -8.30044288E-05 -4.05407660E-05 MATCH +A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 +N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH +A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 +N F0003 3.25523105E-04 -6.54002556E-05 -9.90874509E-05 MATCH +A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 +N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH +A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 +N F0004 1.61924200E-04 -9.77834273E-04 6.06690158E-05 MATCH +A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 +N D0004 1.39582333E-03 2.88496397E-04 -1.47139483E-04 MATCH +A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 +N F0005 -7.89921051E-06 -1.04844725E-04 1.69896737E-04 MATCH +A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 +N D0005 -1.37629496E-03 -8.77607227E-05 7.88675500E-04 MATCH +A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 +N F0006 -1.04136963E-05 7.99795428E-05 -1.78880765E-05 MATCH +A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 +N D0006 3.34307600E-05 2.78538011E-05 3.34307652E-05 MATCH +A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 +N F0007 -2.35920533E-04 3.02204123E-04 6.75685594E-05 MATCH +A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 +N D0007 8.36317735E-05 5.83668846E-06 8.36317742E-05 MATCH +A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 +N F0008 2.92985484E-04 5.76513694E-04 -2.10087259E-05 MATCH +A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 +N D0008 -1.77273893E-05 1.83337992E-04 1.82678472E-05 MATCH +A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 +N F0009 -9.52567538E-05 7.11858442E-04 -1.17282433E-04 MATCH +A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 +N D0009 -7.96755258E-05 5.77963056E-04 -7.96755213E-05 MATCH +A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 +N F0010 3.16855412E-05 6.16038802E-02 -2.54655306E-06 DOES NOT MATCH +A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 +N D0010 5.86782170E-05 -5.69323948E-05 3.01471098E-05 MATCH +A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 +N F0011 3.08087572E-05 8.60024674E-05 -7.72683279E-06 MATCH +A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 +N D0011 -1.24550763E-04 1.57551879E-04 -1.24550760E-04 MATCH +A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 +N F0012 -5.35858115E-05 1.08004575E-04 1.50338879E-06 MATCH +A D0012 2.89747243E-05 -1.65577799E-04 5.76819304E-05 +N D0012 2.89797642E-05 -1.65559619E-04 5.76734912E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:04 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4b.out.x b/tests/total_4b.out.x new file mode 100644 index 00000000..5eca8591 --- /dev/null +++ b/tests/total_4b.out.x @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:04 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00924007 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 +A03H 6.345413 6.812241 0.288197 +A04H 7.058305 5.949423 -1.079492 +A05H 7.988135 6.171142 0.406907 +A01CL1 13.057058 5.708314 0.000000 +A02CL2 14.942942 6.291686 0.000000 +A01C 21.236866 5.294730 -0.298194 +A02H 21.415161 4.418471 0.294249 +A03H 21.415239 5.108893 -1.339420 +A04CL 22.349606 6.556158 0.235138 +A05CL 19.545178 5.757127 -0.102687 +A01C -0.333169 10.439626 0.222043 +A02S -0.099998 12.097118 -0.408502 +A03C 1.549970 12.378633 0.222043 +A04O -0.992282 12.963689 0.354940 +A05H -1.335151 10.136689 -0.045273 +A06H -0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0026601026 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0072847948 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0001243210 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0092400661 + + + REFERENCE ENERGY -0.0092400662 + COMPUTED ENERGY -0.0092400661 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.97282794E-04 -6.37134744E-04 2.78937097E-06 +N F0001 -2.97286619E-04 -6.37135578E-04 2.79012138E-06 MATCH +A D0001 -4.10212026E-06 -1.90862398E-05 8.77563751E-06 +N D0001 -4.14667521E-06 -1.91033812E-05 8.74388181E-06 MATCH +A F0002 -9.67940882E-05 -8.00371299E-05 -4.61175167E-05 +N F0002 -9.67214648E-05 -8.00273582E-05 -4.61306747E-05 MATCH +A D0002 -7.40993104E-04 1.64636649E-04 1.17407811E-03 +N D0002 -7.40843937E-04 1.64642649E-04 1.17388442E-03 MATCH +A F0003 6.63350043E-04 1.75562341E-05 -7.78373281E-05 +N F0003 6.62910919E-04 1.74902949E-05 -7.78264309E-05 MATCH +A D0003 2.74059261E-03 8.59187866E-04 2.69469930E-03 +N D0003 2.73897431E-03 8.59118309E-04 2.69273388E-03 MATCH +A F0004 -2.24786296E-04 -1.03305080E-03 5.27459811E-05 +N F0004 -2.24418573E-04 -1.03299850E-03 5.27481808E-05 MATCH +A D0004 1.96860620E-03 3.97114585E-04 5.79989702E-05 +N D0004 1.96784028E-03 3.97349034E-04 5.81434671E-05 MATCH +A F0005 -8.15914911E-06 -7.22359240E-05 1.75645897E-04 +N F0005 -8.16024126E-06 -7.22359452E-05 1.75645808E-04 MATCH +A D0005 -1.35477397E-03 -1.02320675E-04 7.63353127E-04 +N D0005 -1.35479897E-03 -1.02289482E-04 7.63362290E-04 MATCH +A F0006 -9.25231394E-06 7.91827197E-05 -1.79687587E-05 +N F0006 -9.25215882E-06 7.91828383E-05 -1.79687568E-05 MATCH +A D0006 3.35329143E-05 2.76750256E-05 3.35329143E-05 +N D0006 3.35248117E-05 2.76762190E-05 3.35248116E-05 MATCH +A F0007 -1.94368806E-04 2.91426069E-04 6.52740210E-05 +N F0007 -1.94322998E-04 2.91412548E-04 6.52698411E-05 MATCH +A D0007 5.20655553E-05 6.10963812E-06 5.20655553E-05 +N D0007 5.20315559E-05 6.10825989E-06 5.20315555E-05 MATCH +A F0008 2.53143973E-04 5.58600409E-04 -2.72941889E-05 +N F0008 2.53100701E-04 5.58617735E-04 -2.72906584E-05 MATCH +A D0008 -4.92875489E-05 1.97978860E-04 -1.52224551E-05 +N D0008 -4.93569053E-05 1.98035536E-04 -1.53011045E-05 MATCH +A F0009 -9.40598238E-05 6.73315822E-04 -1.18488175E-04 +N F0009 -9.40573886E-05 6.73315726E-04 -1.18488168E-04 MATCH +A D0009 -8.16433968E-05 5.78278771E-04 -8.16433968E-05 +N D0009 -8.15792633E-05 5.78138159E-04 -8.15792640E-05 MATCH +A F0010 3.08691481E-05 8.71680453E-06 -2.56179157E-06 +N F0010 3.08676244E-05 1.52091253E-03 -2.56169824E-06 DOES NOT MATCH +A D0010 5.89543116E-05 -5.71906177E-05 3.02960586E-05 +N D0010 5.89512232E-05 -5.71883131E-05 3.02946941E-05 MATCH +A F0011 3.07839820E-05 8.62289519E-05 -7.72864989E-06 +N F0011 3.07839916E-05 8.62290787E-05 -7.72863273E-06 MATCH +A D0011 -1.24515399E-04 1.57554829E-04 -1.24515399E-04 +N D0011 -1.24514182E-04 1.57552321E-04 -1.24514175E-04 MATCH +A F0012 -5.34438752E-05 1.07431585E-04 1.54113888E-06 +N F0012 -5.34437599E-05 1.07432230E-04 1.54109482E-06 MATCH +A D0012 2.88381675E-05 -1.65443127E-04 5.77164157E-05 +N D0012 2.88432403E-05 -1.65424934E-04 5.77079516E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:09 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4b.out.y b/tests/total_4b.out.y new file mode 100644 index 00000000..f7201b70 --- /dev/null +++ b/tests/total_4b.out.y @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:02 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00924007 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 +A03H 6.345413 6.812241 0.288197 +A04H 7.058305 5.949423 -1.079492 +A05H 7.988135 6.171142 0.406907 +A01CL1 13.057058 5.708314 0.000000 +A02CL2 14.942942 6.291686 0.000000 +A01C 21.236866 5.294730 -0.298194 +A02H 21.415161 4.418471 0.294249 +A03H 21.415239 5.108893 -1.339420 +A04CL 22.349606 6.556158 0.235138 +A05CL 19.545178 5.757127 -0.102687 +A01C -0.333169 10.439626 0.222043 +A02S -0.099998 12.097118 -0.408502 +A03C 1.549970 12.378633 0.222043 +A04O -0.992282 12.963689 0.354940 +A05H -1.335151 10.136689 -0.045273 +A06H -0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0026601026 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0072847948 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0001243210 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0092400661 + + + REFERENCE ENERGY -0.0092400662 + COMPUTED ENERGY -0.0092400661 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.97282794E-04 -6.37134744E-04 2.78937097E-06 +N F0001 -2.97286631E-04 -6.37135577E-04 2.79011351E-06 MATCH +A D0001 -4.10212025E-06 -1.90862398E-05 8.77563752E-06 +N D0001 -4.14667341E-06 -1.91033761E-05 8.74388308E-06 MATCH +A F0002 -9.67940882E-05 -8.00371299E-05 -4.61175167E-05 +N F0002 -9.67214603E-05 -8.00273712E-05 -4.61306938E-05 MATCH +A D0002 -7.40993104E-04 1.64636649E-04 1.17407811E-03 +N D0002 -7.40843936E-04 1.64642647E-04 1.17388443E-03 MATCH +A F0003 6.63350043E-04 1.75562341E-05 -7.78373281E-05 +N F0003 6.62910921E-04 1.74902681E-05 -7.78264354E-05 MATCH +A D0003 2.74059261E-03 8.59187866E-04 2.69469931E-03 +N D0003 2.73897431E-03 8.59118316E-04 2.69273388E-03 MATCH +A F0004 -2.24786296E-04 -1.03305080E-03 5.27459811E-05 +N F0004 -2.24418572E-04 -1.03299850E-03 5.27481419E-05 MATCH +A D0004 1.96860620E-03 3.97114585E-04 5.79989702E-05 +N D0004 1.96784028E-03 3.97349032E-04 5.81434691E-05 MATCH +A F0005 -8.15914911E-06 -7.22359240E-05 1.75645897E-04 +N F0005 -8.16023010E-06 -7.22359329E-05 1.75645813E-04 MATCH +A D0005 -1.35477397E-03 -1.02320675E-04 7.63353127E-04 +N D0005 -1.35479897E-03 -1.02289479E-04 7.63362293E-04 MATCH +A F0006 -9.25231395E-06 7.91827197E-05 -1.79687587E-05 +N F0006 -9.25215277E-06 7.91828466E-05 -1.79687509E-05 MATCH +A D0006 3.35329143E-05 2.76750256E-05 3.35329143E-05 +N D0006 3.35248108E-05 2.76762171E-05 3.35248109E-05 MATCH +A F0007 -1.94368806E-04 2.91426069E-04 6.52740210E-05 +N F0007 -1.94323028E-04 2.91412601E-04 6.52698959E-05 MATCH +A D0007 5.20655554E-05 6.10963813E-06 5.20655554E-05 +N D0007 5.20315581E-05 6.10826086E-06 5.20315580E-05 MATCH +A F0008 2.53143973E-04 5.58600409E-04 -2.72941889E-05 +N F0008 2.53100732E-04 5.58617764E-04 -2.72906622E-05 MATCH +A D0008 -4.92875488E-05 1.97978860E-04 -1.52224551E-05 +N D0008 -4.93569015E-05 1.98035537E-04 -1.53011017E-05 MATCH +A F0009 -9.40598238E-05 6.73315822E-04 -1.18488175E-04 +N F0009 -9.40574057E-05 6.73315755E-04 -1.18488166E-04 MATCH +A D0009 -8.16433968E-05 5.78278771E-04 -8.16433968E-05 +N D0009 -8.15792622E-05 5.78138158E-04 -8.15792654E-05 MATCH +A F0010 3.08691481E-05 8.71680453E-06 -2.56179157E-06 +N F0010 3.08676085E-05 8.71694947E-06 -2.56169638E-06 MATCH +A D0010 5.89543116E-05 -5.71906177E-05 3.02960586E-05 +N D0010 5.89512214E-05 -5.71883147E-05 3.02946964E-05 MATCH +A F0011 3.07839820E-05 8.62289518E-05 -7.72864989E-06 +N F0011 3.07839879E-05 8.62290366E-05 -7.72864799E-06 MATCH +A D0011 -1.24515399E-04 1.57554829E-04 -1.24515399E-04 +N D0011 -1.24514182E-04 1.57552319E-04 -1.24514182E-04 MATCH +A F0012 -5.34438752E-05 1.07431586E-04 1.54113888E-06 +N F0012 -5.34437535E-05 1.07432240E-04 1.54110803E-06 MATCH +A D0012 2.88381675E-05 -1.65443127E-04 5.77164157E-05 +N D0012 2.88432443E-05 -1.65424935E-04 5.77079527E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:14 2025 +TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_4c.out.x b/tests/total_4c.out.x new file mode 100644 index 00000000..64c1697a --- /dev/null +++ b/tests/total_4c.out.x @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:09 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00912787 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 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11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0026601026 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0072969221 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0091278724 + + + REFERENCE ENERGY -0.0091278725 + COMPUTED ENERGY -0.0091278724 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.95210949E-04 -6.34505926E-04 1.68437139E-06 +N F0001 -2.95215578E-04 -6.34506902E-04 1.68528541E-06 MATCH +A D0001 -5.03976278E-06 -2.19470631E-05 7.70125872E-06 +N D0001 -5.08495403E-06 -2.19637420E-05 7.66924658E-06 MATCH +A F0002 -7.53863959E-05 -7.84631517E-05 -4.93193743E-05 +N F0002 -7.53236025E-05 -7.84556755E-05 -4.93296978E-05 MATCH +A D0002 -7.42563081E-04 1.63437808E-04 1.15297937E-03 +N D0002 -7.42415939E-04 1.63444589E-04 1.15280348E-03 MATCH +A F0003 7.66100697E-04 3.95519606E-05 -7.96324569E-05 +N F0003 7.65582398E-04 3.94806923E-05 -7.96222930E-05 MATCH +A D0003 2.93403957E-03 8.56936461E-04 2.92996324E-03 +N D0003 2.93222094E-03 8.56857305E-04 2.92774819E-03 MATCH +A F0004 -3.53207012E-04 -1.01919272E-03 6.78693000E-05 +N F0004 -3.52748966E-04 -1.01913268E-03 6.78692703E-05 MATCH +A D0004 2.05767578E-03 4.84185936E-04 7.59012274E-05 +N D0004 2.05685889E-03 4.84435071E-04 7.60753865E-05 MATCH +A F0005 -7.68317668E-06 -6.29481173E-05 1.77024734E-04 +N F0005 -7.68438986E-06 -6.29480380E-05 1.77024648E-04 MATCH +A D0005 -1.35293173E-03 -1.01789344E-04 7.62353472E-04 +N D0005 -1.35295909E-03 -1.01756656E-04 7.62363604E-04 MATCH +A F0006 -9.16467901E-06 7.89208564E-05 -1.80117275E-05 +N F0006 -9.16452978E-06 7.89209694E-05 -1.80117275E-05 MATCH +A D0006 3.36985488E-05 2.77578503E-05 3.36985488E-05 +N D0006 3.36904103E-05 2.77590474E-05 3.36904038E-05 MATCH +A F0007 -1.90792980E-04 2.85417193E-04 6.40708251E-05 +N F0007 -1.90753188E-04 2.85404806E-04 6.40669776E-05 MATCH +A D0007 6.22958982E-05 5.97813695E-06 6.22958982E-05 +N D0007 6.22665552E-05 5.97688411E-06 6.22665541E-05 MATCH +A F0008 2.51338830E-04 5.27986652E-04 -3.58403059E-05 +N F0008 2.51301092E-04 5.28002892E-04 -3.58371651E-05 MATCH +A D0008 -6.86574569E-05 2.14191400E-04 -3.61015397E-05 +N D0008 -6.87054878E-05 2.14237702E-04 -3.61584774E-05 MATCH +A F0009 -9.42254407E-05 6.61468897E-04 -1.19114347E-04 +N F0009 -9.42229062E-05 6.61468714E-04 -1.19114337E-04 MATCH +A D0009 -8.37099369E-05 5.78880826E-04 -8.37099369E-05 +N D0009 -8.36402700E-05 5.78741147E-04 -8.36402670E-05 MATCH +A F0010 3.07739933E-05 8.69526108E-06 -2.56496131E-06 +N F0010 3.07724853E-05 8.69540468E-06 -2.56487218E-06 MATCH +A D0010 5.89666302E-05 -5.72014592E-05 3.03032895E-05 +N D0010 5.89635485E-05 -5.71991710E-05 3.03019304E-05 MATCH +A F0011 3.07919892E-05 8.61750999E-05 -7.72850260E-06 +N F0011 3.07919929E-05 8.61752178E-05 -7.72846903E-06 MATCH +A D0011 -1.24534492E-04 1.57554771E-04 -1.24534492E-04 +N D0011 -1.24533278E-04 1.57552261E-04 -1.24533269E-04 MATCH +A F0012 -5.33348759E-05 1.06893993E-04 1.56244553E-06 +N F0012 -5.33347627E-05 1.06894620E-04 1.56241178E-06 MATCH +A D0012 2.89137210E-05 -1.65583911E-04 5.77081259E-05 +N D0012 2.89187558E-05 -1.65565721E-04 5.76996882E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:15 2025 +TOTAL RUN TIME IS 6 SECONDS diff --git a/tests/total_4c.out.y b/tests/total_4c.out.y new file mode 100644 index 00000000..b23ad8b7 --- /dev/null +++ b/tests/total_4c.out.y @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:14 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00912787 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 +A03C 1.431701 -0.272444 -0.055243 +A04O -0.381742 1.209444 0.245167 +A05H -2.031955 -0.637482 -0.129776 +A06H -0.873190 -1.803321 0.525740 +A07H -0.872581 -1.456813 -1.186129 +A08H 2.044370 0.598340 0.120832 +A09H 1.659398 -0.689278 -1.030494 +A10H 1.659663 -1.035345 0.681466 +A01C 8.210101 -0.204089 0.413545 +A02C 6.692222 -0.165821 0.435303 +A03O 6.144340 0.288820 -0.771627 +A04H 8.593693 -0.593095 1.350651 +A05H 8.623319 0.790398 0.273479 +A06H 8.564227 -0.834466 -0.393020 +A07H 6.295712 -1.161349 0.583262 +A08H 6.343837 0.446701 1.263530 +A09H 6.415347 1.172496 -0.938715 +A01C 14.980599 0.659707 -0.717869 +A02C 15.333760 -0.284369 0.228826 +A03C 14.353452 -0.937530 0.953110 +A04C 13.646700 0.941478 -0.949272 +A05C 12.665974 0.277612 -0.235373 +A06C 13.019542 -0.656736 0.720718 +A07H 15.742094 1.173394 -1.273593 +A08H 16.369010 -0.510527 0.401149 +A09H 14.627864 -1.662858 1.695529 +A10H 13.372480 1.675698 -1.682977 +A11H 11.629972 0.486271 -0.424411 +A12H 12.258247 -1.163903 1.282636 +A01C 20.999951 0.000065 0.000038 +A02CL 21.259957 -1.670053 -0.494304 +A03CL 19.282357 0.268390 0.281167 +A04CL 21.563161 1.082397 -1.269827 +A05CL 21.894541 0.319244 1.482950 +A01C1 -0.464827 5.932855 -0.542096 +A02O2 0.464977 6.099473 0.488283 +A03H3 -0.441134 4.926351 -0.949058 +A04H4 -0.201507 6.625224 -1.328416 +A05H5 -1.475920 6.154752 -0.213951 +A06H6 0.273657 5.514451 1.196661 +A01C 6.999995 6.000005 0.000023 +A02H 6.608213 5.067134 0.384108 +A03H 6.345413 6.812241 0.288197 +A04H 7.058305 5.949423 -1.079492 +A05H 7.988135 6.171142 0.406907 +A01CL1 13.057058 5.708314 0.000000 +A02CL2 14.942942 6.291686 0.000000 +A01C 21.236866 5.294730 -0.298194 +A02H 21.415161 4.418471 0.294249 +A03H 21.415239 5.108893 -1.339420 +A04CL 22.349606 6.556158 0.235138 +A05CL 19.545178 5.757127 -0.102687 +A01C -0.333169 10.439626 0.222043 +A02S -0.099998 12.097118 -0.408502 +A03C 1.549970 12.378633 0.222043 +A04O -0.992282 12.963689 0.354940 +A05H -1.335151 10.136689 -0.045273 +A06H -0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0026601026 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0072969221 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0091278724 + + + REFERENCE ENERGY -0.0091278725 + COMPUTED ENERGY -0.0091278724 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.95210949E-04 -6.34505926E-04 1.68437139E-06 +N F0001 -2.95215587E-04 -6.34506927E-04 1.68527616E-06 MATCH +A D0001 -5.03976277E-06 -2.19470631E-05 7.70125872E-06 +N D0001 -5.08495125E-06 -2.19637409E-05 7.66924758E-06 MATCH +A F0002 -7.53863959E-05 -7.84631517E-05 -4.93193743E-05 +N F0002 -7.53235974E-05 -7.84556873E-05 -4.93297081E-05 MATCH +A D0002 -7.42563081E-04 1.63437808E-04 1.15297937E-03 +N D0002 -7.42415942E-04 1.63444586E-04 1.15280347E-03 MATCH +A F0003 7.66100697E-04 3.95519606E-05 -7.96324569E-05 +N F0003 7.65582396E-04 3.94807070E-05 -7.96223023E-05 MATCH +A D0003 2.93403957E-03 8.56936461E-04 2.92996324E-03 +N D0003 2.93222094E-03 8.56857309E-04 2.92774819E-03 MATCH +A F0004 -3.53207012E-04 -1.01919272E-03 6.78693000E-05 +N F0004 -3.52748966E-04 -1.01913270E-03 6.78692472E-05 MATCH +A D0004 2.05767578E-03 4.84185936E-04 7.59012274E-05 +N D0004 2.05685889E-03 4.84435071E-04 7.60753866E-05 MATCH +A F0005 -7.68317668E-06 -6.29481173E-05 1.77024734E-04 +N F0005 -7.68438913E-06 -6.29480431E-05 1.77024649E-04 MATCH +A D0005 -1.35293173E-03 -1.01789344E-04 7.62353472E-04 +N D0005 -1.35295910E-03 -1.01756657E-04 7.62363609E-04 MATCH +A F0006 -9.16467901E-06 7.89208564E-05 -1.80117275E-05 +N F0006 -9.16452475E-06 7.89209811E-05 -1.80117199E-05 MATCH +A D0006 3.36985488E-05 2.77578503E-05 3.36985488E-05 +N D0006 3.36904102E-05 2.77590478E-05 3.36904103E-05 MATCH +A F0007 -1.90792980E-04 2.85417193E-04 6.40708251E-05 +N F0007 -1.90753237E-04 2.85404858E-04 6.40670285E-05 MATCH +A D0007 6.22958982E-05 5.97813695E-06 6.22958982E-05 +N D0007 6.22665565E-05 5.97688613E-06 6.22665564E-05 MATCH +A F0008 2.51338830E-04 5.27986652E-04 -3.58403059E-05 +N F0008 2.51301112E-04 5.28002914E-04 -3.58371599E-05 MATCH +A D0008 -6.86574569E-05 2.14191400E-04 -3.61015397E-05 +N D0008 -6.87054853E-05 2.14237703E-04 -3.61584750E-05 MATCH +A F0009 -9.42254407E-05 6.61468897E-04 -1.19114347E-04 +N F0009 -9.42229153E-05 6.61468756E-04 -1.19114341E-04 MATCH +A D0009 -8.37099369E-05 5.78880826E-04 -8.37099369E-05 +N D0009 -8.36402664E-05 5.78741146E-04 -8.36402696E-05 MATCH +A F0010 3.07739933E-05 8.69526108E-06 -2.56496131E-06 +N F0010 3.07724874E-05 8.69540506E-06 -2.56486568E-06 MATCH +A D0010 5.89666302E-05 -5.72014592E-05 3.03032895E-05 +N D0010 5.89635474E-05 -5.71991701E-05 3.03019318E-05 MATCH +A F0011 3.07919892E-05 8.61750999E-05 -7.72850260E-06 +N F0011 3.07919954E-05 8.61751847E-05 -7.72850069E-06 MATCH +A D0011 -1.24534492E-04 1.57554771E-04 -1.24534492E-04 +N D0011 -1.24533275E-04 1.57552261E-04 -1.24533275E-04 MATCH +A F0012 -5.33348759E-05 1.06893993E-04 1.56244553E-06 +N F0012 -5.33347579E-05 1.06894626E-04 1.56241652E-06 MATCH +A D0012 2.89137210E-05 -1.65583911E-04 5.77081259E-05 +N D0012 2.89187601E-05 -1.65565723E-04 5.76996827E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:25 2025 +TOTAL RUN TIME IS 11 SECONDS diff --git a/tests/total_4d.out.x b/tests/total_4d.out.x new file mode 100644 index 00000000..a793ab67 --- /dev/null +++ b/tests/total_4d.out.x @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:15 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00955975 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 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REFERENCE ENERGY -0.0095597483 + COMPUTED ENERGY -0.0095597482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 +N F0001 -2.91183438E-04 -6.42370906E-04 6.44316109E-06 MATCH +A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 +N D0001 1.27120439E-05 -2.67738588E-06 2.47146996E-05 MATCH +A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 +N F0002 -1.48667701E-04 -8.30044303E-05 -4.05407851E-05 MATCH +A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 +N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH +A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 +N F0003 3.25523105E-04 -6.54002621E-05 -9.90874838E-05 MATCH +A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 +N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH +A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 +N F0004 1.61924202E-04 -9.77834274E-04 6.06689932E-05 MATCH +A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 +N D0004 1.39582333E-03 2.88496396E-04 -1.47139483E-04 MATCH +A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 +N F0005 -7.89919845E-06 -1.04844721E-04 1.69896722E-04 MATCH +A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 +N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH +A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 +N F0006 -1.04136898E-05 7.99795539E-05 -1.78880738E-05 MATCH +A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 +N D0006 3.34307628E-05 2.78538018E-05 3.34307628E-05 MATCH +A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 +N F0007 -2.35920549E-04 3.02204175E-04 6.75685968E-05 MATCH +A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 +N D0007 8.36317744E-05 5.83669231E-06 8.36317744E-05 MATCH +A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 +N F0008 2.92985496E-04 5.76513695E-04 -2.10087038E-05 MATCH +A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 +N D0008 -1.77273881E-05 1.83337992E-04 1.82678495E-05 MATCH +A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 +N F0009 -9.52567249E-05 7.11858483E-04 -1.17282426E-04 MATCH +A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 +N D0009 -7.96755222E-05 5.77963056E-04 -7.96755222E-05 MATCH +A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 +N F0010 3.16855420E-05 8.89163127E-06 -2.54655954E-06 MATCH +A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 +N D0010 5.86782192E-05 -5.69323950E-05 3.01471107E-05 MATCH +A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 +N F0011 3.08087786E-05 8.60024660E-05 -7.72683012E-06 MATCH +A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 +N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH +A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 +N F0012 -5.35858167E-05 1.08004591E-04 1.50339089E-06 MATCH +A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 +N D0012 2.89797628E-05 -1.65559620E-04 5.76734915E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4d.out.y b/tests/total_4d.out.y new file mode 100644 index 00000000..3d77d1d2 --- /dev/null +++ b/tests/total_4d.out.y @@ -0,0 +1,231 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:26 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00955975 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01C -1.024660 -1.017156 -0.206177 +A02C -0.031391 0.099455 0.020162 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-0.228952 10.444364 1.298559 +A07H 0.383696 9.769314 -0.234075 +A08H 1.823488 13.389045 -0.045265 +A09H 2.240949 11.681672 -0.234080 +A10H 1.548282 12.274320 1.298560 +A01H1 7.236492 11.776259 -0.169655 +A02H2 6.763508 12.223741 0.169655 +A01O1 14.000000 12.063030 0.000000 +A02H2 13.247348 11.499834 0.000000 +A03H3 14.752652 11.499834 0.000000 +A01N1 21.000000 12.057447 0.026291 +A02H2 20.533209 12.070394 -0.856938 +A03H3 20.533209 11.397479 0.613407 +A04H4 21.933582 11.733937 -0.121766 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0033615276 + POLARIZATION ENERGY -0.0004217839 + DISPERSION ENERGY -0.0070273729 + EXCHANGE REPULSION ENERGY 0.0012509362 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0095597482 + + + REFERENCE ENERGY -0.0095597483 + COMPUTED ENERGY -0.0095597482 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 +N F0001 -2.91183438E-04 -6.42370906E-04 6.44316109E-06 MATCH +A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 +N D0001 1.27120439E-05 -2.67738588E-06 2.47146996E-05 MATCH +A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 +N F0002 -1.48667701E-04 -8.30044303E-05 -4.05407851E-05 MATCH +A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 +N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH +A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 +N F0003 3.25523105E-04 -6.54002621E-05 -9.90874838E-05 MATCH +A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 +N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH +A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 +N F0004 1.61924202E-04 -9.77834274E-04 6.06689932E-05 MATCH +A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 +N D0004 1.39582333E-03 2.88496396E-04 -1.47139483E-04 MATCH +A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 +N F0005 -7.89919845E-06 -1.04844721E-04 1.69896722E-04 MATCH +A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 +N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH +A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 +N F0006 -1.04136898E-05 7.99795539E-05 -1.78880738E-05 MATCH +A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 +N D0006 3.34307628E-05 2.78538018E-05 3.34307628E-05 MATCH +A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 +N F0007 -2.35920549E-04 3.02204175E-04 6.75685968E-05 MATCH +A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 +N D0007 8.36317744E-05 5.83669231E-06 8.36317744E-05 MATCH +A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 +N F0008 2.92985496E-04 5.76513695E-04 -2.10087038E-05 MATCH +A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 +N D0008 -1.77273881E-05 1.83337992E-04 1.82678495E-05 MATCH +A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 +N F0009 -9.52567249E-05 7.11858483E-04 -1.17282426E-04 MATCH +A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 +N D0009 -7.96755222E-05 5.77963056E-04 -7.96755222E-05 MATCH +A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 +N F0010 3.16855420E-05 8.89163127E-06 -2.54655954E-06 MATCH +A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 +N D0010 5.86782192E-05 -5.69323950E-05 3.01471107E-05 MATCH +A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 +N F0011 3.08087786E-05 8.60024660E-05 -7.72683012E-06 MATCH +A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 +N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH +A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 +N F0012 -5.35858167E-05 1.08004591E-04 1.50339089E-06 MATCH +A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 +N D0012 2.89797628E-05 -1.65559620E-04 5.76734915E-05 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 +TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_5a.out.x b/tests/total_5a.out.x new file mode 100644 index 00000000..30662f46 --- /dev/null +++ b/tests/total_5a.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00012062 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687880 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001206197 + + + REFERENCE ENERGY 0.0001206197 + COMPUTED ENERGY 0.0001206197 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02108842E-04 1.12617682E-04 3.63816479E-05 +N F0001 1.02108799E-04 1.12617626E-04 3.63815932E-05 MATCH +A D0001 -4.07924705E-04 4.31013285E-04 -4.07924705E-04 +N D0001 -4.07908967E-04 4.31005419E-04 -4.07908967E-04 MATCH +A F0002 -1.02108842E-04 -1.12617682E-04 -3.63816479E-05 +N F0002 -1.02108799E-04 -1.12617626E-04 -3.63815932E-05 MATCH +A D0002 4.67501191E-04 5.50438142E-04 -2.14862704E-04 +N D0002 4.67483944E-04 5.50407952E-04 -2.14828665E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5a.out.y b/tests/total_5a.out.y new file mode 100644 index 00000000..45e49025 --- /dev/null +++ b/tests/total_5a.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00012062 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687880 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001206197 + + + REFERENCE ENERGY 0.0001206197 + COMPUTED ENERGY 0.0001206197 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02108842E-04 1.12617682E-04 3.63816479E-05 +N F0001 1.02108799E-04 1.12617626E-04 3.63815932E-05 MATCH +A D0001 -4.07924705E-04 4.31013285E-04 -4.07924705E-04 +N D0001 -4.07908967E-04 4.31005419E-04 -4.07908967E-04 MATCH +A F0002 -1.02108842E-04 -1.12617682E-04 -3.63816479E-05 +N F0002 -1.02108799E-04 -1.12617626E-04 -3.63815932E-05 MATCH +A D0002 4.67501191E-04 5.50438142E-04 -2.14862704E-04 +N D0002 4.67483944E-04 5.50407952E-04 -2.14828665E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5b.out.x b/tests/total_5b.out.x new file mode 100644 index 00000000..3c0201ad --- /dev/null +++ b/tests/total_5b.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00012063 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001954597 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000677948 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001206296 + + + REFERENCE ENERGY 0.0001206296 + COMPUTED ENERGY 0.0001206296 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 +N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH +A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 +N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH +A F0002 -1.02038972E-04 -1.12498029E-04 -3.62982269E-05 +N F0002 -1.02038929E-04 -1.12497973E-04 -3.62981716E-05 MATCH +A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 +N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5b.out.y b/tests/total_5b.out.y new file mode 100644 index 00000000..2de291d0 --- /dev/null +++ b/tests/total_5b.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.00012063 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001954597 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000677948 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001206296 + + + REFERENCE ENERGY 0.0001206296 + COMPUTED ENERGY 0.0001206296 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 +N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH +A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 +N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH +A F0002 -1.02038972E-04 -1.12498029E-04 -3.62982269E-05 +N F0002 -1.02038929E-04 -1.12497973E-04 -3.62981716E-05 MATCH +A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 +N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5c.out.x b/tests/total_5c.out.x new file mode 100644 index 00000000..d17cf64c --- /dev/null +++ b/tests/total_5c.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000120505 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687849 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000001179 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001205050 + + + REFERENCE ENERGY 0.0001205050 + COMPUTED ENERGY 0.0001205050 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 +N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH +A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 +N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH +A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 +N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH +A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 +N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5c.out.y b/tests/total_5c.out.y new file mode 100644 index 00000000..036178af --- /dev/null +++ b/tests/total_5c.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000120505 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687849 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000001179 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001205050 + + + REFERENCE ENERGY 0.0001205050 + COMPUTED ENERGY 0.0001205050 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 +N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH +A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 +N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH +A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 +N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH +A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 +N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5d.out.x b/tests/total_5d.out.x new file mode 100644 index 00000000..edb301d2 --- /dev/null +++ b/tests/total_5d.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000120505 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687849 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000001179 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001205050 + + + REFERENCE ENERGY 0.0001205050 + COMPUTED ENERGY 0.0001205050 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 +N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH +A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 +N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH +A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 +N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH +A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 +N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5d.out.y b/tests/total_5d.out.y new file mode 100644 index 00000000..4c5891f2 --- /dev/null +++ b/tests/total_5d.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp overlap +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 6 +xr_cutoff 6 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000120505 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.034290 -0.052887 0.000000 +A02H2 0.359428 0.829134 0.000000 +A03H3 -0.903630 0.010216 0.000000 +A01N1 17.954151 17.986437 18.041296 +A02H2 18.425959 18.828988 18.297541 +A03H3 17.580957 18.107853 17.122525 +A04H4 18.630125 17.251604 18.006159 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0001964430 + POLARIZATION ENERGY -0.0000081458 + DISPERSION ENERGY -0.0000687849 + EXCHANGE REPULSION ENERGY 0.0000011106 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0000001179 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0001205050 + + + REFERENCE ENERGY 0.0001205050 + COMPUTED ENERGY 0.0001205050 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 +N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH +A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 +N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH +A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 +N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH +A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 +N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6a.out.x b/tests/total_6a.out.x new file mode 100644 index 00000000..0856ac3d --- /dev/null +++ b/tests/total_6a.out.x @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00549506 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008629044 + DISPERSION ENERGY -0.0039693146 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0054951039 + + + REFERENCE ENERGY -0.0054950567 + COMPUTED ENERGY -0.0054951039 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.74639902E-03 -9.32737547E-04 -4.94805100E-04 +N F0001 1.74607170E-03 -9.32704668E-04 -4.94845678E-04 MATCH +A D0001 2.78100768E-03 8.98316762E-04 2.78100768E-03 +N D0001 2.78080328E-03 8.98281281E-04 2.78080328E-03 MATCH +A F0002 -1.04196096E-03 -1.59266980E-03 -1.01045481E-03 +N F0002 -1.04165931E-03 -1.59270329E-03 -1.01045081E-03 MATCH +A D0002 -1.06906408E-03 2.62764427E-04 -1.06906408E-03 +N D0002 -1.07039675E-03 2.62710319E-04 -1.07039675E-03 MATCH +A F0003 -1.24327440E-03 1.21965557E-03 -1.41356495E-03 +N F0003 -1.24327365E-03 1.21966283E-03 -1.41356603E-03 MATCH +A D0003 -1.32555795E-03 6.51962029E-04 -1.32555795E-03 +N D0003 -1.32551531E-03 6.51938603E-04 -1.32551531E-03 MATCH +A F0004 2.18377826E-03 2.16957242E-03 -4.99921249E-04 +N F0004 2.18378014E-03 2.16956104E-03 -4.99880507E-04 MATCH +A D0004 -1.74370381E-04 3.80915341E-04 -1.74370381E-04 +N D0004 -1.74383945E-04 3.81040100E-04 -1.74383945E-04 MATCH +A F0005 -1.64494191E-03 -8.63820640E-04 3.41874612E-03 +N F0005 -1.64491889E-03 -8.63815794E-04 3.41874309E-03 MATCH +A D0005 -1.99928462E-03 6.11999778E-04 -1.99928462E-03 +N D0005 -1.99881863E-03 6.12126116E-04 -1.99881863E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6a.out.y b/tests/total_6a.out.y new file mode 100644 index 00000000..91ade687 --- /dev/null +++ b/tests/total_6a.out.y @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:38 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp off +disp_damp off +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00549506 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008629044 + DISPERSION ENERGY -0.0039693146 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0054951039 + + + REFERENCE ENERGY -0.0054950567 + COMPUTED ENERGY -0.0054951039 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 1.74639902E-03 -9.32737547E-04 -4.94805100E-04 +N F0001 1.74607170E-03 -9.32704664E-04 -4.94845677E-04 MATCH +A D0001 2.78100768E-03 8.98316762E-04 2.78100768E-03 +N D0001 2.78080328E-03 8.98281281E-04 2.78080328E-03 MATCH +A F0002 -1.04196096E-03 -1.59266980E-03 -1.01045481E-03 +N F0002 -1.04165931E-03 -1.59270329E-03 -1.01045080E-03 MATCH +A D0002 -1.06906408E-03 2.62764427E-04 -1.06906408E-03 +N D0002 -1.07039675E-03 2.62710320E-04 -1.07039675E-03 MATCH +A F0003 -1.24327440E-03 1.21965557E-03 -1.41356495E-03 +N F0003 -1.24327364E-03 1.21966283E-03 -1.41356603E-03 MATCH +A D0003 -1.32555795E-03 6.51962029E-04 -1.32555795E-03 +N D0003 -1.32551531E-03 6.51938603E-04 -1.32551531E-03 MATCH +A F0004 2.18377826E-03 2.16957242E-03 -4.99921249E-04 +N F0004 2.18378015E-03 2.16956104E-03 -4.99880507E-04 MATCH +A D0004 -1.74370381E-04 3.80915341E-04 -1.74370381E-04 +N D0004 -1.74383945E-04 3.81040100E-04 -1.74383945E-04 MATCH +A F0005 -1.64494191E-03 -8.63820640E-04 3.41874612E-03 +N F0005 -1.64491889E-03 -8.63815793E-04 3.41874308E-03 MATCH +A D0005 -1.99928462E-03 6.11999778E-04 -1.99928462E-03 +N D0005 -1.99881863E-03 6.12126116E-04 -1.99881863E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_6b.out.x b/tests/total_6b.out.x new file mode 100644 index 00000000..8cf8bf9d --- /dev/null +++ b/tests/total_6b.out.x @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00512533 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008627044 + DISPERSION ENERGY -0.0033008958 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002988617 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0051253467 + + + REFERENCE ENERGY -0.0051253344 + COMPUTED ENERGY -0.0051253467 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 +N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH +A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 +N D0001 2.73737108E-03 8.96222037E-04 2.73737108E-03 MATCH +A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 +N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100579E-04 MATCH +A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 +N D0002 -8.50017181E-04 2.85093201E-04 -8.50017194E-04 MATCH +A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 +N F0003 -1.23538501E-03 1.19371211E-03 -1.40448867E-03 MATCH +A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 +N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH +A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 +N F0004 2.19194275E-03 2.18546047E-03 -5.51069290E-04 MATCH +A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 +N D0004 -1.39522946E-04 3.95603422E-04 -1.39522946E-04 MATCH +A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 +N F0005 -1.65312075E-03 -8.88120619E-04 3.39113663E-03 MATCH +A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 +N D0005 -1.98213342E-03 6.46268296E-04 -1.98213342E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6b.out.y b/tests/total_6b.out.y new file mode 100644 index 00000000..550e10eb --- /dev/null +++ b/tests/total_6b.out.y @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00512533 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008627044 + DISPERSION ENERGY -0.0033008958 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002988617 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0051253467 + + + REFERENCE ENERGY -0.0051253344 + COMPUTED ENERGY -0.0051253467 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 +N F0001 2.13949045E-03 -8.88334024E-04 -4.47478046E-04 MATCH +A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 +N D0001 2.73737108E-03 8.96222037E-04 2.73737108E-03 MATCH +A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 +N F0002 -1.44292744E-03 -1.60271781E-03 -9.88100572E-04 MATCH +A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 +N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH +A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 +N F0003 -1.23538501E-03 1.19371211E-03 -1.40448866E-03 MATCH +A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 +N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH +A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 +N F0004 2.19194277E-03 2.18546047E-03 -5.51069293E-04 MATCH +A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 +N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH +A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 +N F0005 -1.65312075E-03 -8.88120618E-04 3.39113663E-03 MATCH +A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 +N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6c.out.x b/tests/total_6c.out.x new file mode 100644 index 00000000..6a3cd65c --- /dev/null +++ b/tests/total_6c.out.x @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:20 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00640135 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0046581861 + POLARIZATION ENERGY -0.0008629044 + DISPERSION ENERGY -0.0039402156 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0064013957 + + + REFERENCE ENERGY -0.0064013486 + COMPUTED ENERGY -0.0064013957 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 9.28963397E-04 -9.74919947E-04 -6.57574519E-04 +N F0001 9.28629122E-04 -9.74886524E-04 -6.57615558E-04 MATCH +A D0001 3.14776895E-03 8.79738812E-04 3.14776895E-03 +N D0001 3.14753877E-03 8.79703314E-04 3.14753877E-03 MATCH +A F0002 -1.51965349E-04 -1.88003213E-03 -1.26739521E-03 +N F0002 -1.51656888E-04 -1.88006615E-03 -1.26739123E-03 MATCH +A D0002 -1.04139652E-03 3.76659250E-04 -1.04139652E-03 +N D0002 -1.04256543E-03 3.76580614E-04 -1.04256543E-03 MATCH +A F0003 -1.27216058E-03 1.26808417E-03 -1.44162047E-03 +N F0003 -1.27215984E-03 1.26809153E-03 -1.44162157E-03 MATCH +A D0003 -1.32216657E-03 6.47541094E-04 -1.32216657E-03 +N D0003 -1.32212417E-03 6.47517688E-04 -1.32212417E-03 MATCH +A F0004 1.99387979E-03 2.01032097E-03 -2.75600110E-04 +N F0004 1.99388186E-03 2.01030962E-03 -2.75558967E-04 MATCH +A D0004 -3.00697429E-04 5.12460719E-04 -3.00697429E-04 +N D0004 -3.00702071E-04 5.12565804E-04 -3.00702071E-04 MATCH +A F0005 -1.49871726E-03 -4.23453053E-04 3.64219031E-03 +N F0005 -1.49869425E-03 -4.23448369E-04 3.64218738E-03 MATCH +A D0005 -1.98453000E-03 6.27638341E-04 -1.98453000E-03 +N D0005 -1.98406743E-03 6.27764148E-04 -1.98406743E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_6c.out.y b/tests/total_6c.out.y new file mode 100644 index 00000000..0a4e1d5d --- /dev/null +++ b/tests/total_6c.out.y @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp screen +disp_damp overlap +pol_damp off +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00640135 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0046581861 + POLARIZATION ENERGY -0.0008629044 + DISPERSION ENERGY -0.0039402156 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0064013957 + + + REFERENCE ENERGY -0.0064013486 + COMPUTED ENERGY -0.0064013957 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 9.28963397E-04 -9.74919947E-04 -6.57574519E-04 +N F0001 9.28629107E-04 -9.74886522E-04 -6.57615557E-04 MATCH +A D0001 3.14776895E-03 8.79738812E-04 3.14776895E-03 +N D0001 3.14753877E-03 8.79703314E-04 3.14753877E-03 MATCH +A F0002 -1.51965349E-04 -1.88003213E-03 -1.26739521E-03 +N F0002 -1.51656888E-04 -1.88006615E-03 -1.26739123E-03 MATCH +A D0002 -1.04139652E-03 3.76659250E-04 -1.04139652E-03 +N D0002 -1.04256543E-03 3.76580615E-04 -1.04256543E-03 MATCH +A F0003 -1.27216058E-03 1.26808417E-03 -1.44162047E-03 +N F0003 -1.27215983E-03 1.26809155E-03 -1.44162156E-03 MATCH +A D0003 -1.32216657E-03 6.47541094E-04 -1.32216657E-03 +N D0003 -1.32212417E-03 6.47517688E-04 -1.32212417E-03 MATCH +A F0004 1.99387979E-03 2.01032097E-03 -2.75600110E-04 +N F0004 1.99388187E-03 2.01030962E-03 -2.75558957E-04 MATCH +A D0004 -3.00697429E-04 5.12460719E-04 -3.00697429E-04 +N D0004 -3.00702071E-04 5.12565803E-04 -3.00702071E-04 MATCH +A F0005 -1.49871726E-03 -4.23453053E-04 3.64219031E-03 +N F0005 -1.49869425E-03 -4.23448369E-04 3.64218737E-03 MATCH +A D0005 -1.98453000E-03 6.27638341E-04 -1.98453000E-03 +N D0005 -1.98406743E-03 6.27764148E-04 -1.98406743E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6d.out.x b/tests/total_6d.out.x new file mode 100644 index 00000000..2d27785b --- /dev/null +++ b/tests/total_6d.out.x @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00512533 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008627044 + DISPERSION ENERGY -0.0033008958 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002988617 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0051253467 + + + REFERENCE ENERGY -0.0051253344 + COMPUTED ENERGY -0.0051253467 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 +N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH +A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 +N D0001 2.73737108E-03 8.96222036E-04 2.73737108E-03 MATCH +A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 +N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100586E-04 MATCH +A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 +N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH +A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 +N F0003 -1.23538502E-03 1.19371210E-03 -1.40448867E-03 MATCH +A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 +N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH +A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 +N F0004 2.19194276E-03 2.18546047E-03 -5.51069289E-04 MATCH +A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 +N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH +A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 +N F0005 -1.65312075E-03 -8.88120618E-04 3.39113664E-03 MATCH +A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 +N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6d.out.y b/tests/total_6d.out.y new file mode 100644 index 00000000..478f075a --- /dev/null +++ b/tests/total_6d.out.y @@ -0,0 +1,152 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:39 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms elec pol disp xr +special_terms elec pol disp xr +elec_damp overlap +disp_damp tt +pol_damp tt +pol_driver direct +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff true +swf_cutoff 5 +xr_cutoff 5 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc true +periodic_box 15.0 15.0 15.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy -0.00512533 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 0.000000 0.063030 0.000000 +A02H2 -0.752652 -0.500166 0.000000 +A03H3 0.752652 -0.500166 0.000000 +A01C1 18.282881 0.013446 -0.000001 +A02O2 19.678634 -0.063043 -0.000001 +A03H3 17.905866 0.520396 0.883227 +A04H4 17.905007 -0.998593 -0.000048 +A05H5 17.905844 0.520490 -0.883163 +A06H6 20.051482 0.798141 0.000002 +A01O1 0.000000 19.063030 0.000000 +A02H2 -0.752652 18.499834 0.000000 +A03H3 0.752652 18.499834 0.000000 +A01C1 -0.717119 0.013446 18.999999 +A02O2 0.678634 -0.063043 18.999999 +A03H3 -1.094134 0.520396 19.883227 +A04H4 -1.094993 -0.998593 18.999952 +A05H5 -1.094156 0.520490 18.116837 +A06H6 1.051482 0.798141 19.000002 +A01N1 18.000000 18.000000 17.936823 +A02H2 17.533209 17.191494 18.292603 +A03H3 17.533209 18.808506 18.292603 +A04H4 18.933582 18.000000 18.292603 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY -0.0037227952 + POLARIZATION ENERGY -0.0008627044 + DISPERSION ENERGY -0.0033008958 + EXCHANGE REPULSION ENERGY 0.0030599103 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY -0.0002988617 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY -0.0051253467 + + + REFERENCE ENERGY -0.0051253344 + COMPUTED ENERGY -0.0051253467 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 +N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH +A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 +N D0001 2.73737108E-03 8.96222036E-04 2.73737108E-03 MATCH +A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 +N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100586E-04 MATCH +A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 +N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH +A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 +N F0003 -1.23538502E-03 1.19371210E-03 -1.40448867E-03 MATCH +A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 +N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH +A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 +N F0004 2.19194276E-03 2.18546047E-03 -5.51069289E-04 MATCH +A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 +N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH +A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 +N F0005 -1.65312075E-03 -8.88120618E-04 3.39113664E-03 MATCH +A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 +N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 +TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/xr_1.out.x b/tests/xr_1.out.x new file mode 100644 index 00000000..497ed6ee --- /dev/null +++ b/tests/xr_1.out.x @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 1.34716e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0000134697 + + + REFERENCE ENERGY 0.0000134716 + COMPUTED ENERGY 0.0000134697 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.58519751E-05 -1.68452059E-06 -1.08814332E-06 +N F0001 2.58498639E-05 -1.68444975E-06 -1.08811832E-06 MATCH +A D0001 -8.27395115E-06 4.82699888E-06 6.76972975E-07 +N D0001 -8.27358145E-06 4.82712036E-06 6.76621481E-07 MATCH +A F0002 -2.58519751E-05 1.68452059E-06 1.08814332E-06 +N F0002 -2.58498639E-05 1.68444975E-06 1.08811832E-06 MATCH +A D0002 -7.64246168E-06 -4.40171321E-06 2.04208224E-06 +N D0002 -7.63528767E-06 -4.39864720E-06 2.03979084E-06 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_1.out.y b/tests/xr_1.out.y new file mode 100644 index 00000000..64e59e89 --- /dev/null +++ b/tests/xr_1.out.y @@ -0,0 +1,125 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 1.34716e-05 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.026657 0.006545 -0.056739 +A02H2 0.576926 0.598938 0.353668 +A03H3 -0.153867 -0.702819 0.546829 +A01N1 5.055087 0.016296 0.026291 +A02H2 5.128382 -0.867017 -0.434733 +A03H3 4.768465 0.694848 -0.648669 +A04H4 4.337749 -0.054247 0.718104 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0000134697 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0000134697 + + + REFERENCE ENERGY 0.0000134716 + COMPUTED ENERGY 0.0000134697 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 2.58519751E-05 -1.68452059E-06 -1.08814332E-06 +N F0001 2.58498639E-05 -1.68444975E-06 -1.08811832E-06 MATCH +A D0001 -8.27395115E-06 4.82699888E-06 6.76972975E-07 +N D0001 -8.27358145E-06 4.82712036E-06 6.76621481E-07 MATCH +A F0002 -2.58519751E-05 1.68452059E-06 1.08814332E-06 +N F0002 -2.58498639E-05 1.68444975E-06 1.08811832E-06 MATCH +A D0002 -7.64246168E-06 -4.40171321E-06 2.04208224E-06 +N D0002 -7.63528767E-06 -4.39864720E-06 2.03979084E-06 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_2.out.x b/tests/xr_2.out.x new file mode 100644 index 00000000..02369644 --- /dev/null +++ b/tests/xr_2.out.x @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000844393 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0008442709 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0008442709 + + + REFERENCE ENERGY 0.0008443933 + COMPUTED ENERGY 0.0008442709 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.32317919E-05 -9.03866138E-05 -2.26513402E-04 +N F0001 7.32319064E-05 -9.03861781E-05 -2.26513421E-04 MATCH +A D0001 1.15914006E-05 -2.03461256E-05 1.15914006E-05 +N D0001 1.15880515E-05 -2.03414720E-05 1.15880515E-05 MATCH +A F0002 -9.74641491E-04 2.50798609E-04 -5.01970465E-05 +N F0002 -9.74688244E-04 2.50819096E-04 -5.01961802E-05 MATCH +A D0002 -1.05600541E-04 -7.20474287E-05 3.10856285E-05 +N D0002 -1.06008186E-04 -7.24357067E-05 3.14378169E-05 MATCH +A F0003 -3.32576338E-05 1.31367009E-05 -3.77255873E-05 +N F0003 -3.32577246E-05 1.31366398E-05 -3.77254933E-05 MATCH +A D0003 -9.86378958E-06 -1.30753070E-06 1.63907922E-05 +N D0003 -9.86434691E-06 -1.30813278E-06 1.63883655E-05 MATCH +A F0004 -6.28397039E-05 -1.49310575E-05 2.32008752E-04 +N F0004 -6.28394866E-05 -1.49310659E-05 2.32008864E-04 MATCH +A D0004 8.61369658E-06 -6.35054892E-06 -2.26953451E-05 +N D0004 8.61332473E-06 -6.34075217E-06 -2.26937771E-05 MATCH +A F0005 9.97507037E-04 -1.58617638E-04 8.24272831E-05 +N F0005 9.97553549E-04 -1.58638492E-04 8.24262305E-05 MATCH +A D0005 2.24411955E-04 1.22145526E-04 -4.44481166E-04 +N D0005 2.24371576E-04 1.22138330E-04 -4.44401723E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_2.out.y b/tests/xr_2.out.y new file mode 100644 index 00000000..89991980 --- /dev/null +++ b/tests/xr_2.out.y @@ -0,0 +1,147 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 + +SIMULATION SETTINGS + +run_type gtest +coord xyzabc +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 1e-06 +ref_energy 0.000844393 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -0.965290 3.752612 0.400000 +A02H2 -1.903682 3.696980 0.400000 +A03H3 -0.647186 2.868031 0.400000 +A01N1 0.447792 -0.941278 -0.698155 +A02H2 0.349851 -0.470991 0.177855 +A03H3 -0.414514 -1.404117 -0.899062 +A04H4 0.600618 -0.251362 -1.404424 +A01O1 1.677535 1.985647 3.242885 +A02H2 1.582225 2.803540 3.696362 +A03H3 2.174309 1.424250 3.810092 +A01O1 0.030549 3.900750 -3.344873 +A02H2 -0.091049 4.625324 -3.931287 +A03H3 -0.393787 3.162768 -3.743616 +A01N1 -3.500000 -0.027001 -0.642883 +A02H2 -2.732448 -0.355417 -1.191666 +A03H3 -3.423526 0.966242 -0.566881 +A04H4 -4.344026 -0.235667 -1.135057 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0008442709 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0008442709 + + + REFERENCE ENERGY 0.0008443933 + COMPUTED ENERGY 0.0008442709 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.32317919E-05 -9.03866138E-05 -2.26513402E-04 +N F0001 7.32319064E-05 -9.03861781E-05 -2.26513421E-04 MATCH +A D0001 1.15914006E-05 -2.03461256E-05 1.15914006E-05 +N D0001 1.15880515E-05 -2.03414720E-05 1.15880515E-05 MATCH +A F0002 -9.74641491E-04 2.50798609E-04 -5.01970465E-05 +N F0002 -9.74688244E-04 2.50819096E-04 -5.01961802E-05 MATCH +A D0002 -1.05600541E-04 -7.20474287E-05 3.10856285E-05 +N D0002 -1.06008186E-04 -7.24357067E-05 3.14378169E-05 MATCH +A F0003 -3.32576338E-05 1.31367009E-05 -3.77255873E-05 +N F0003 -3.32577246E-05 1.31366398E-05 -3.77254933E-05 MATCH +A D0003 -9.86378958E-06 -1.30753070E-06 1.63907922E-05 +N D0003 -9.86434691E-06 -1.30813278E-06 1.63883655E-05 MATCH +A F0004 -6.28397039E-05 -1.49310575E-05 2.32008752E-04 +N F0004 -6.28394866E-05 -1.49310659E-05 2.32008864E-04 MATCH +A D0004 8.61369658E-06 -6.35054892E-06 -2.26953451E-05 +N D0004 8.61332473E-06 -6.34075217E-06 -2.26937771E-05 MATCH +A F0005 9.97507037E-04 -1.58617638E-04 8.24272831E-05 +N F0005 9.97553549E-04 -1.58638492E-04 8.24262305E-05 MATCH +A D0005 2.24411955E-04 1.22145526E-04 -4.44481166E-04 +N D0005 2.24371576E-04 1.22138330E-04 -4.44401723E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_3.out.x b/tests/xr_3.out.x new file mode 100644 index 00000000..43dbe0f6 --- /dev/null +++ b/tests/xr_3.out.x @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.0301402 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0301401951 + + + REFERENCE ENERGY 0.0301402098 + COMPUTED ENERGY 0.0301401951 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.85399918E-03 6.97155113E-03 6.83213456E-04 +N F0001 7.85291200E-03 6.97031525E-03 6.83506983E-04 MATCH +A D0001 4.43393470E-04 2.03699834E-04 2.51717239E-04 +N D0001 4.43682876E-04 2.03819809E-04 2.51644260E-04 MATCH +A F0002 4.15120137E-03 -4.51361482E-03 -3.70956854E-03 +N F0002 4.15145670E-03 -4.51377203E-03 -3.70981396E-03 MATCH +A D0002 -1.29154802E-03 2.07689559E-04 1.48714120E-03 +N D0002 -1.29125606E-03 2.07673145E-04 1.48686488E-03 MATCH +A F0003 -1.07744498E-02 -7.06474617E-03 -3.59380156E-03 +N F0003 -1.07740335E-02 -7.06447438E-03 -3.59344773E-03 MATCH +A D0003 -3.16337719E-03 -1.23522447E-03 2.52245776E-03 +N D0003 -3.16371448E-03 -1.23522735E-03 2.52211576E-03 MATCH +A F0004 -3.42072881E-03 -1.08539329E-02 1.77491636E-03 +N F0004 -3.41993173E-03 -1.08522258E-02 1.77489287E-03 MATCH +A D0004 1.04083261E-03 1.29283142E-03 2.47374073E-04 +N D0004 1.04040520E-03 1.29225047E-03 2.46697846E-04 MATCH +A F0005 -1.64018402E-03 -2.45642203E-03 8.59206174E-04 +N F0005 -1.64023702E-03 -2.45652495E-03 8.59411379E-04 MATCH +A D0005 -5.87599431E-03 4.11604067E-03 -5.83929888E-03 +N D0005 -5.87419969E-03 4.11674277E-03 -5.83832271E-03 MATCH +A F0006 6.72898717E-03 8.61366086E-03 4.91427866E-04 +N F0006 6.72843068E-03 8.61358266E-03 4.91111819E-04 MATCH +A D0006 -3.07360484E-03 3.36184966E-04 -5.17893069E-03 +N D0006 -3.07353190E-03 3.35433028E-04 -5.17707861E-03 MATCH +A F0007 -2.76035872E-04 -5.45004543E-04 -2.68238803E-03 +N F0007 -2.76043110E-04 -5.44999785E-04 -2.68237831E-03 MATCH +A D0007 -2.27136127E-05 4.70740475E-05 -6.45932885E-04 +N D0007 -2.27155202E-05 4.70713619E-05 -6.45881434E-04 MATCH +A F0008 -5.86899255E-03 5.36336724E-03 4.74715905E-03 +N F0008 -5.86872033E-03 5.36289183E-03 4.74690925E-03 MATCH +A D0008 5.72036029E-03 -1.38701168E-03 1.22597997E-02 +N D0008 5.72054146E-03 -1.38638213E-03 1.22612358E-02 MATCH +A F0009 3.24620334E-03 4.48514127E-03 1.42983522E-03 +N F0009 3.24616630E-03 4.48520725E-03 1.42980770E-03 MATCH +A D0009 1.14450417E-03 -6.11780321E-04 2.64568691E-04 +N D0009 1.14442962E-03 -6.11865027E-04 2.64700277E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Wed May 28 22:55:21 2025 +TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_3.out.y b/tests/xr_3.out.y new file mode 100644 index 00000000..90b48527 --- /dev/null +++ b/tests/xr_3.out.y @@ -0,0 +1,182 @@ +EFPMD ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko + +LIBEFP ver. 2.0.0 +Copyright (c) 2012-2017 Ilya Kaliman + 2018-2025 Lyudmila Slipchenko + +Journal References: + - Kaliman and Slipchenko, JCC 2013. + DOI: http://dx.doi.org/10.1002/jcc.23375 + - Kaliman and Slipchenko, JCC 2015. + DOI: http://dx.doi.org/10.1002/jcc.23772 + +Project web site: https://github.com/libefp2/libefp/ + +RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH +WALL CLOCK TIME IS Thu May 29 00:30:40 2025 + +SIMULATION SETTINGS + +run_type gtest +coord points +terms xr +special_terms xr +elec_damp screen +disp_damp overlap +pol_damp tt +pol_driver iterative +enable_ff false +enable_multistep false +ff_geometry ff.xyz +ff_parameters /../fraglib/params/amber99.prm +single_params_file false +efp_params_file params.efp +enable_cutoff false +swf_cutoff 10 +xr_cutoff 10 +max_steps 100 +multistep_steps 1 +fraglib_path ../fraglib +userlib_path . +enable_pbc false +periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 +opt_tol 0.0003 +opt_energy_tol 1e-06 +gtest_tol 5e-06 +ref_energy 0.0301402 +hess_central false +num_step_dist 0.001 +num_step_angle 0.01 +pol_damp_value 0.6 +ensemble nve +time_step 1 +print_step 1 +velocitize false +temperature 300 +pressure 1 +thermostat_tau 1000 +barostat_tau 10000 +ligand -100 +enable_pairwise false +print_pbc false +symmetry false +special_fragment -100 +enable_torch false +enable_elpot false +opt_special_frag -1 +torch_nn none +ml_path none +userml_path none +custom_nn none +aev_nn none +atom_gradient frag +symm_frag frag +update_params 0 +update_params_cutoff 0 +print 0 + + +GRADIENT TEST JOB + + + GEOMETRY (ANGSTROMS) + +A01O1 -3.394000 -1.900000 -3.700000 +A02H2 -3.517419 -1.130057 -3.174996 +A03H3 -2.580284 -2.281411 -3.424198 +A01N1 -5.515000 1.083000 0.968000 +A02H2 -5.171084 0.157148 0.817415 +A03H3 -4.838165 1.726200 0.612549 +A04H4 -6.354118 1.191679 0.436750 +A01N1 1.848000 0.114000 0.130000 +A02H2 1.962492 0.657352 -0.700552 +A03H3 0.930650 0.284298 0.487246 +A04H4 1.908198 -0.851198 -0.120847 +A01N1 -1.111000 -0.084000 -4.017000 +A02H2 -1.917299 0.471666 -3.818825 +A03H3 -0.331561 0.530751 -4.129749 +A04H4 -0.933938 -0.666145 -3.224591 +A01C1 -2.056000 0.767000 -0.301000 +A02O2 -2.979940 -0.252959 -0.545947 +A03H3 -1.192965 0.406624 0.250842 +A04H4 -2.554557 1.516350 0.296433 +A05H5 -1.714730 1.232706 -1.220716 +A06H6 -2.587630 -0.929369 -1.064807 +A01O1 -0.126000 -2.228000 -0.815000 +A02H2 0.288547 -2.463797 -0.004923 +A03H3 0.070751 -1.320158 -0.959173 +A01O1 -1.850000 1.697000 3.172000 +A02H2 -1.090083 1.597261 2.627709 +A03H3 -2.594572 1.639020 2.601101 +A01C1 1.275000 -2.447000 -4.673000 +A02O2 0.721395 -3.174708 -3.615672 +A03H3 2.206088 -1.965869 -4.388715 +A04H4 0.563481 -1.680500 -4.943610 +A05H5 1.454294 -3.071336 -5.543221 +A06H6 1.308836 -3.855273 -3.346606 +A01O1 -5.773000 -1.738000 -0.926000 +A02H2 -5.053659 -1.949235 -1.493100 +A03H3 -5.438927 -1.776829 -0.048183 + + + ENERGY COMPONENTS (ATOMIC UNITS) + + ELECTROSTATIC ENERGY 0.0000000000 + POLARIZATION ENERGY 0.0000000000 + DISPERSION ENERGY 0.0000000000 + EXCHANGE REPULSION ENERGY 0.0301401951 + POINT CHARGES ENERGY 0.0000000000 + CHARGE PENETRATION ENERGY 0.0000000000 + QQ ENERGY 0.0000000000 + LJ ENERGY 0.0000000000 + + TOTAL ENERGY 0.0301401951 + + + REFERENCE ENERGY 0.0301402098 + COMPUTED ENERGY 0.0301401951 MATCH + + + COMPUTING NUMERICAL GRADIENT + +A F0001 7.85399918E-03 6.97155113E-03 6.83213456E-04 +N F0001 7.85291200E-03 6.97031525E-03 6.83506983E-04 MATCH +A D0001 4.43393470E-04 2.03699834E-04 2.51717239E-04 +N D0001 4.43682876E-04 2.03819809E-04 2.51644260E-04 MATCH +A F0002 4.15120137E-03 -4.51361482E-03 -3.70956854E-03 +N F0002 4.15145670E-03 -4.51377203E-03 -3.70981396E-03 MATCH +A D0002 -1.29154802E-03 2.07689559E-04 1.48714120E-03 +N D0002 -1.29125606E-03 2.07673145E-04 1.48686488E-03 MATCH +A F0003 -1.07744498E-02 -7.06474617E-03 -3.59380156E-03 +N F0003 -1.07740335E-02 -7.06447438E-03 -3.59344773E-03 MATCH +A D0003 -3.16337719E-03 -1.23522447E-03 2.52245776E-03 +N D0003 -3.16371448E-03 -1.23522735E-03 2.52211576E-03 MATCH +A F0004 -3.42072881E-03 -1.08539329E-02 1.77491636E-03 +N F0004 -3.41993173E-03 -1.08522258E-02 1.77489287E-03 MATCH +A D0004 1.04083261E-03 1.29283142E-03 2.47374073E-04 +N D0004 1.04040520E-03 1.29225047E-03 2.46697846E-04 MATCH +A F0005 -1.64018402E-03 -2.45642203E-03 8.59206174E-04 +N F0005 -1.64023702E-03 -2.45652495E-03 8.59411379E-04 MATCH +A D0005 -5.87599431E-03 4.11604067E-03 -5.83929888E-03 +N D0005 -5.87419969E-03 4.11674277E-03 -5.83832271E-03 MATCH +A F0006 6.72898717E-03 8.61366086E-03 4.91427866E-04 +N F0006 6.72843068E-03 8.61358266E-03 4.91111819E-04 MATCH +A D0006 -3.07360484E-03 3.36184966E-04 -5.17893069E-03 +N D0006 -3.07353190E-03 3.35433028E-04 -5.17707861E-03 MATCH +A F0007 -2.76035872E-04 -5.45004543E-04 -2.68238803E-03 +N F0007 -2.76043110E-04 -5.44999785E-04 -2.68237831E-03 MATCH +A D0007 -2.27136127E-05 4.70740475E-05 -6.45932885E-04 +N D0007 -2.27155202E-05 4.70713619E-05 -6.45881434E-04 MATCH +A F0008 -5.86899255E-03 5.36336724E-03 4.74715905E-03 +N F0008 -5.86872033E-03 5.36289183E-03 4.74690925E-03 MATCH +A D0008 5.72036029E-03 -1.38701168E-03 1.22597997E-02 +N D0008 5.72054146E-03 -1.38638213E-03 1.22612358E-02 MATCH +A F0009 3.24620334E-03 4.48514127E-03 1.42983522E-03 +N F0009 3.24616630E-03 4.48520725E-03 1.42980770E-03 MATCH +A D0009 1.14450417E-03 -6.11780321E-04 2.64568691E-04 +N D0009 1.14442962E-03 -6.11865027E-04 2.64700277E-04 MATCH + +GRADIENT TEST JOB COMPLETED SUCCESSFULLY +WALL CLOCK TIME IS Thu May 29 00:30:41 2025 +TOTAL RUN TIME IS 1 SECONDS From a02333c9d06c50455383395d8c637003ff7e9c55 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Thu, 29 May 2025 00:37:23 -0400 Subject: [PATCH 4/5] sync with q-chem 6.2+ version --- tests/atom_coord.out.x | 182 - tests/atom_coord.out.y | 182 - 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pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00614088 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531403 - POLARIZATION ENERGY -0.0026552981 - DISPERSION ENERGY -0.0173897267 - EXCHANGE REPULSION ENERGY 0.0301401961 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0061420310 - - - REFERENCE ENERGY 0.0061408841 - COMPUTED ENERGY 0.0061420310 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 5.07512987E-03 3.30337631E-03 -6.86669933E-04 -N F0001 5.07404205E-03 3.30213870E-03 -6.86378136E-04 MATCH -A D0001 4.18248773E-05 -5.57978821E-03 -2.18094951E-03 -N D0001 4.23171463E-05 -5.57969541E-03 -2.18105938E-03 MATCH -A F0002 2.40426607E-04 -3.79847406E-03 1.75663424E-04 -N F0002 2.40679285E-04 -3.79862956E-03 1.75417582E-04 MATCH -A D0002 -5.87880050E-03 -5.72202248E-03 6.15277143E-03 -N D0002 -5.87773433E-03 -5.72173072E-03 6.15179381E-03 MATCH -A F0003 -7.09470639E-03 -3.88899452E-03 -1.49275107E-03 -N F0003 -7.09428730E-03 -3.88872102E-03 -1.49239605E-03 MATCH -A D0003 -4.67857870E-03 -1.11088665E-03 4.03854994E-03 -N D0003 -4.67895672E-03 -1.11098941E-03 4.03802514E-03 MATCH -A F0004 -5.09987678E-03 -4.17737561E-03 8.77498932E-04 -N F0004 -5.09908181E-03 -4.17566201E-03 8.77472397E-04 MATCH -A D0004 -2.55312764E-03 2.85064413E-03 -1.68366539E-03 -N D0004 -2.55351952E-03 2.84969355E-03 -1.68400302E-03 MATCH -A F0005 -1.71793066E-03 2.29313890E-03 -8.25583318E-04 -N F0005 -1.71798379E-03 2.29303727E-03 -8.25376250E-04 MATCH -A D0005 -7.88145457E-03 1.56926254E-02 -7.15999543E-03 -N D0005 -7.87921629E-03 1.56924019E-02 -7.15843027E-03 MATCH -A F0006 6.13027643E-03 2.42194020E-03 -5.81743991E-04 -N F0006 6.12972029E-03 2.42185741E-03 -5.82060016E-04 MATCH -A D0006 7.48348158E-03 -2.96307054E-03 3.18400802E-03 -N D0006 7.48300662E-03 -2.96346069E-03 3.18539673E-03 MATCH -A F0007 6.69655194E-04 -9.63616133E-05 -2.44537279E-03 -N F0007 6.69648464E-04 -9.63566142E-05 -2.44536147E-03 MATCH -A D0007 -1.17235008E-03 -4.43743155E-04 -3.66299805E-03 -N D0007 -1.17224505E-03 -4.43718548E-04 -3.66278534E-03 MATCH -A F0008 -4.98816041E-04 -1.13751109E-04 3.40241865E-03 -N F0008 -4.98541149E-04 -1.14231627E-04 3.40216905E-03 MATCH -A D0008 4.56102235E-03 -3.86472285E-03 9.56898614E-03 -N D0008 4.56217109E-03 -3.86390548E-03 9.57053311E-03 MATCH -A F0009 2.29584177E-03 4.05650150E-03 1.57654010E-03 -N F0009 2.29580400E-03 4.05656763E-03 1.57651313E-03 MATCH -A D0009 3.76197026E-03 -8.74703468E-04 5.42879706E-03 -N D0009 3.76175077E-03 -8.74765153E-04 5.42841717E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/atom_coord.out.y b/tests/atom_coord.out.y deleted file mode 100644 index f098283f..00000000 --- a/tests/atom_coord.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:03 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00614088 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531403 - POLARIZATION ENERGY -0.0026552981 - DISPERSION ENERGY -0.0173897267 - EXCHANGE REPULSION ENERGY 0.0301401961 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0061420310 - - - REFERENCE ENERGY 0.0061408841 - COMPUTED ENERGY 0.0061420310 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 5.07512986E-03 3.30337631E-03 -6.86669933E-04 -N F0001 5.07404215E-03 3.30213872E-03 -6.86378182E-04 MATCH -A D0001 4.18248773E-05 -5.57978821E-03 -2.18094951E-03 -N D0001 4.23171394E-05 -5.57969541E-03 -2.18105937E-03 MATCH -A F0002 2.40426607E-04 -3.79847406E-03 1.75663424E-04 -N F0002 2.40679299E-04 -3.79862957E-03 1.75417594E-04 MATCH -A D0002 -5.87880050E-03 -5.72202248E-03 6.15277143E-03 -N D0002 -5.87773432E-03 -5.72173072E-03 6.15179381E-03 MATCH -A F0003 -7.09470639E-03 -3.88899452E-03 -1.49275107E-03 -N F0003 -7.09428730E-03 -3.88872103E-03 -1.49239607E-03 MATCH -A D0003 -4.67857870E-03 -1.11088665E-03 4.03854994E-03 -N D0003 -4.67895674E-03 -1.11098940E-03 4.03802514E-03 MATCH -A F0004 -5.09987678E-03 -4.17737561E-03 8.77498932E-04 -N F0004 -5.09908177E-03 -4.17566204E-03 8.77472457E-04 MATCH -A D0004 -2.55312764E-03 2.85064413E-03 -1.68366539E-03 -N D0004 -2.55351952E-03 2.84969355E-03 -1.68400303E-03 MATCH -A F0005 -1.71793066E-03 2.29313890E-03 -8.25583319E-04 -N F0005 -1.71798381E-03 2.29303725E-03 -8.25376260E-04 MATCH -A D0005 -7.88145457E-03 1.56926254E-02 -7.15999543E-03 -N D0005 -7.87921631E-03 1.56924019E-02 -7.15843028E-03 MATCH -A F0006 6.13027643E-03 2.42194020E-03 -5.81743991E-04 -N F0006 6.12972025E-03 2.42185732E-03 -5.82059996E-04 MATCH -A D0006 7.48348158E-03 -2.96307054E-03 3.18400802E-03 -N D0006 7.48300664E-03 -2.96346069E-03 3.18539673E-03 MATCH -A F0007 6.69655194E-04 -9.63616133E-05 -2.44537279E-03 -N F0007 6.69648480E-04 -9.63566228E-05 -2.44536148E-03 MATCH -A D0007 -1.17235008E-03 -4.43743155E-04 -3.66299805E-03 -N D0007 -1.17224504E-03 -4.43718552E-04 -3.66278534E-03 MATCH -A F0008 -4.98816041E-04 -1.13751109E-04 3.40241865E-03 -N F0008 -4.98541189E-04 -1.14231662E-04 3.40216911E-03 MATCH -A D0008 4.56102235E-03 -3.86472285E-03 9.56898614E-03 -N D0008 4.56217109E-03 -3.86390549E-03 9.57053309E-03 MATCH -A F0009 2.29584177E-03 4.05650150E-03 1.57654010E-03 -N F0009 2.29580391E-03 4.05656761E-03 1.57651312E-03 MATCH -A D0009 3.76197026E-03 -8.74703468E-04 5.42879706E-03 -N D0009 3.76175077E-03 -8.74765152E-04 5.42841717E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 -TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/constraint_1.out.x b/tests/constraint_1.out.x deleted file mode 100644 index 6b6cae1b..00000000 --- a/tests/constraint_1.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000228001 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002280010 - - - REFERENCE ENERGY 0.0002280010 - COMPUTED ENERGY 0.0002280010 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.18764173E-05 -1.92655616E-03 -1.93816164E-03 -N F0001 7.18743020E-05 -1.92655609E-03 -1.93816162E-03 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354971E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_1.out.y b/tests/constraint_1.out.y deleted file mode 100644 index d7779de8..00000000 --- a/tests/constraint_1.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000228001 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002280010 - - - REFERENCE ENERGY 0.0002280010 - COMPUTED ENERGY 0.0002280010 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.18764173E-05 -1.92655616E-03 -1.93816164E-03 -N F0001 7.18743020E-05 -1.92655609E-03 -1.93816162E-03 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_2.out.x b/tests/constraint_2.out.x deleted file mode 100644 index fc48a99e..00000000 --- a/tests/constraint_2.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00190517 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001954597 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000677948 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0019061620 - - - REFERENCE ENERGY 0.0019051720 - COMPUTED ENERGY 0.0019061620 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 -N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH -A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 -N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH -A F0002 -1.02038972E-04 -1.12498029E-04 -1.89335595E-02 -N F0002 -1.02038929E-04 -1.12497973E-04 -1.89335594E-02 MATCH -A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 -N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_2.out.y b/tests/constraint_2.out.y deleted file mode 100644 index 82a2a503..00000000 --- a/tests/constraint_2.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00190517 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001954597 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000677948 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0019061620 - - - REFERENCE ENERGY 0.0019051720 - COMPUTED ENERGY 0.0019061620 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 -N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH -A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 -N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH -A F0002 -1.02038972E-04 -1.12498029E-04 -1.89335595E-02 -N F0002 -1.02038929E-04 -1.12497973E-04 -1.89335594E-02 MATCH -A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 -N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_3.out.x b/tests/constraint_3.out.x deleted file mode 100644 index e386f211..00000000 --- a/tests/constraint_3.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.144894 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026552983 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.1448936577 - - - REFERENCE ENERGY 0.1448936577 - COMPUTED ENERGY 0.1448936577 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.20805798E-02 2.63091450E-02 -1.24499432E-01 -N F0001 -6.20816698E-02 2.63079086E-02 -1.24499140E-01 MATCH -A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 -N D0001 4.23140609E-05 -5.57969473E-03 -2.18105768E-03 MATCH -A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 -N F0002 2.40679878E-04 -3.79862865E-03 1.75417269E-04 MATCH -A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 -N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH -A F0003 -4.41256063E-02 -7.96461295E-02 1.49736278E-02 -N F0003 -4.41251889E-02 -7.96458573E-02 1.49739808E-02 MATCH -A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 -N D0003 -4.67896066E-03 -1.11098921E-03 4.03802478E-03 MATCH -A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 -N F0004 -5.09908590E-03 -4.17565731E-03 8.77473801E-04 MATCH -A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 -N D0004 -2.55352965E-03 2.84969283E-03 -1.68401507E-03 MATCH -A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 -N F0005 -1.71798372E-03 2.29303806E-03 -8.25374482E-04 MATCH -A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 -N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH -A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 -N F0006 6.12972317E-03 2.42185994E-03 -5.82058475E-04 MATCH -A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 -N D0006 7.48299690E-03 -2.96346067E-03 3.18538191E-03 MATCH -A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 -N F0007 6.69648027E-04 -9.63567981E-05 -2.44536273E-03 MATCH -A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 -N D0007 -1.17224565E-03 -4.43718398E-04 -3.66278693E-03 MATCH -A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 -N F0008 -4.98535100E-04 -1.14237171E-04 3.40216621E-03 MATCH -A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 -N D0008 4.56217252E-03 -3.86390817E-03 9.57053161E-03 MATCH -A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 -N F0009 2.29580343E-03 4.05656691E-03 1.57651430E-03 MATCH -A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 -N D0009 3.76174789E-03 -8.74766391E-04 5.42841681E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:43 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/constraint_3.out.y b/tests/constraint_3.out.y deleted file mode 100644 index 22ecbfa7..00000000 --- a/tests/constraint_3.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.144894 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026552983 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.1448936577 - - - REFERENCE ENERGY 0.1448936577 - COMPUTED ENERGY 0.1448936577 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.20805798E-02 2.63091450E-02 -1.24499432E-01 -N F0001 -6.20816698E-02 2.63079086E-02 -1.24499140E-01 MATCH -A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 -N D0001 4.23140584E-05 -5.57969471E-03 -2.18105769E-03 MATCH -A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 -N F0002 2.40679826E-04 -3.79862868E-03 1.75417294E-04 MATCH -A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 -N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH -A F0003 -4.41256063E-02 -7.96461295E-02 1.49736278E-02 -N F0003 -4.41251890E-02 -7.96458573E-02 1.49739808E-02 MATCH -A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 -N D0003 -4.67896066E-03 -1.11098922E-03 4.03802479E-03 MATCH -A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 -N F0004 -5.09908587E-03 -4.17565736E-03 8.77473857E-04 MATCH -A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 -N D0004 -2.55352965E-03 2.84969283E-03 -1.68401508E-03 MATCH -A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 -N F0005 -1.71798374E-03 2.29303808E-03 -8.25374426E-04 MATCH -A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 -N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH -A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 -N F0006 6.12972314E-03 2.42185988E-03 -5.82058443E-04 MATCH -A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 -N D0006 7.48299690E-03 -2.96346067E-03 3.18538192E-03 MATCH -A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 -N F0007 6.69648096E-04 -9.63569200E-05 -2.44536276E-03 MATCH -A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 -N D0007 -1.17224565E-03 -4.43718399E-04 -3.66278695E-03 MATCH -A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 -N F0008 -4.98535162E-04 -1.14237125E-04 3.40216623E-03 MATCH -A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 -N D0008 4.56217251E-03 -3.86390818E-03 9.57053161E-03 MATCH -A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 -N F0009 2.29580347E-03 4.05656696E-03 1.57651431E-03 MATCH -A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 -N D0009 3.76174788E-03 -8.74766390E-04 5.42841682E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 -TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/disp_1a.out.x b/tests/disp_1a.out.x deleted file mode 100644 index 1dfa48eb..00000000 --- a/tests/disp_1a.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -9.89033e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000989033 - - - REFERENCE ENERGY -0.0000989033 - COMPUTED ENERGY -0.0000989033 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.24693704E-05 2.16014585E-07 -4.04925770E-07 -N F0001 -6.24693919E-05 2.16014538E-07 -4.04925681E-07 MATCH -A D0001 4.14459325E-06 -2.19236374E-06 -4.93371567E-07 -N D0001 4.14423662E-06 -2.19229983E-06 -4.93280902E-07 MATCH -A F0002 6.24693704E-05 -2.16014585E-07 4.04925770E-07 -N F0002 6.24693919E-05 -2.16014538E-07 4.04925681E-07 MATCH -A D0002 -2.10355122E-06 -6.12673940E-06 -8.15270156E-07 -N D0002 -2.10340095E-06 -6.12623840E-06 -8.15147829E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1a.out.y b/tests/disp_1a.out.y deleted file mode 100644 index a0632b2d..00000000 --- a/tests/disp_1a.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -9.89033e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000989033 - - - REFERENCE ENERGY -0.0000989033 - COMPUTED ENERGY -0.0000989033 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.24693704E-05 2.16014585E-07 -4.04925770E-07 -N F0001 -6.24693919E-05 2.16014538E-07 -4.04925681E-07 MATCH -A D0001 4.14459325E-06 -2.19236374E-06 -4.93371567E-07 -N D0001 4.14423662E-06 -2.19229983E-06 -4.93280902E-07 MATCH -A F0002 6.24693704E-05 -2.16014585E-07 4.04925770E-07 -N F0002 6.24693919E-05 -2.16014538E-07 4.04925681E-07 MATCH -A D0002 -2.10355122E-06 -6.12673940E-06 -8.15270156E-07 -N D0002 -2.10340095E-06 -6.12623840E-06 -8.15147829E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1b.out.x b/tests/disp_1b.out.x deleted file mode 100644 index acfb296f..00000000 --- a/tests/disp_1b.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.000100727 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0001007275 - - - REFERENCE ENERGY -0.0001007275 - COMPUTED ENERGY -0.0001007275 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.52998151E-05 2.48744719E-07 -4.61665122E-07 -N F0001 -6.52998423E-05 2.48744718E-07 -4.61665043E-07 MATCH -A D0001 4.60258652E-06 -2.36102925E-06 -5.98694834E-07 -N D0001 4.60219147E-06 -2.36095928E-06 -5.98592231E-07 MATCH -A F0002 6.52998151E-05 -2.48744719E-07 4.61665122E-07 -N F0002 6.52998423E-05 -2.48744718E-07 4.61665043E-07 MATCH -A D0002 -2.25228955E-06 -6.82204364E-06 -9.51986537E-07 -N D0002 -2.25212784E-06 -6.82148506E-06 -9.51845374E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1b.out.y b/tests/disp_1b.out.y deleted file mode 100644 index dda6501d..00000000 --- a/tests/disp_1b.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.000100727 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0001007275 - - - REFERENCE ENERGY -0.0001007275 - COMPUTED ENERGY -0.0001007275 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.52998151E-05 2.48744719E-07 -4.61665122E-07 -N F0001 -6.52998423E-05 2.48744718E-07 -4.61665043E-07 MATCH -A D0001 4.60258652E-06 -2.36102925E-06 -5.98694834E-07 -N D0001 4.60219147E-06 -2.36095928E-06 -5.98592231E-07 MATCH -A F0002 6.52998151E-05 -2.48744719E-07 4.61665122E-07 -N F0002 6.52998423E-05 -2.48744718E-07 4.61665043E-07 MATCH -A D0002 -2.25228955E-06 -6.82204364E-06 -9.51986537E-07 -N D0002 -2.25212784E-06 -6.82148506E-06 -9.51845374E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1c.out.x b/tests/disp_1c.out.x deleted file mode 100644 index 52d53215..00000000 --- a/tests/disp_1c.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 20.0 20.0 20.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -9.8002e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0000980020 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000980020 - - - REFERENCE ENERGY -0.0000980020 - COMPUTED ENERGY -0.0000980020 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -8.38896517E-05 2.43366322E-07 -4.49760012E-07 -N F0001 -8.38896609E-05 2.43366254E-07 -4.49759889E-07 MATCH -A D0001 4.48674260E-06 -2.29849404E-06 -5.85897161E-07 -N D0001 4.48635784E-06 -2.29842623E-06 -5.85796931E-07 MATCH -A F0002 8.38896517E-05 -2.43366322E-07 4.49760012E-07 -N F0002 8.38896609E-05 -2.43366254E-07 4.49759889E-07 MATCH -A D0002 -2.18726412E-06 -6.64382954E-06 -9.30144171E-07 -N D0002 -2.18711201E-06 -6.64328715E-06 -9.30004602E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_1c.out.y b/tests/disp_1c.out.y deleted file mode 100644 index a31d6d05..00000000 --- a/tests/disp_1c.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 20.0 20.0 20.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -9.8002e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0000980020 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000980020 - - - REFERENCE ENERGY -0.0000980020 - COMPUTED ENERGY -0.0000980020 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -8.38896517E-05 2.43366322E-07 -4.49760012E-07 -N F0001 -8.38896609E-05 2.43366254E-07 -4.49759889E-07 MATCH -A D0001 4.48674260E-06 -2.29849404E-06 -5.85897161E-07 -N D0001 4.48635784E-06 -2.29842623E-06 -5.85796931E-07 MATCH -A F0002 8.38896517E-05 -2.43366322E-07 4.49760012E-07 -N F0002 8.38896609E-05 -2.43366254E-07 4.49759889E-07 MATCH -A D0002 -2.18726412E-06 -6.64382954E-06 -9.30144171E-07 -N D0002 -2.18711201E-06 -6.64328715E-06 -9.30004602E-07 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2a.out.x b/tests/disp_2a.out.x deleted file mode 100644 index 6e57d4a1..00000000 --- a/tests/disp_2a.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00146881 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0014688087 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0014688087 - - - REFERENCE ENERGY -0.0014688094 - COMPUTED ENERGY -0.0014688087 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -7.89262219E-05 1.95234577E-04 1.60997212E-04 -N F0001 -7.89262126E-05 1.95234611E-04 1.60997276E-04 MATCH -A D0001 -3.48209194E-06 4.76012224E-07 -3.48209194E-06 -N D0001 -3.48192603E-06 4.75766002E-07 -3.48192603E-06 MATCH -A F0002 4.07585570E-04 -2.23868834E-04 -4.02201749E-05 -N F0002 4.07585725E-04 -2.23868840E-04 -4.02201808E-05 MATCH -A D0002 5.22552218E-05 3.92434922E-06 -7.90692159E-06 -N D0002 5.22509802E-05 3.92354313E-06 -7.90572543E-06 MATCH -A F0003 9.29746010E-05 -1.13886105E-05 1.29865423E-04 -N F0003 9.29746021E-05 -1.13886056E-05 1.29865436E-04 MATCH -A D0003 -1.23955643E-06 6.60638112E-07 2.71160198E-06 -N D0003 -1.23947561E-06 6.60552005E-07 2.71176946E-06 MATCH -A F0004 5.92309648E-05 5.27110483E-05 -2.24068184E-04 -N F0004 5.92309559E-05 5.27110522E-05 -2.24068261E-04 MATCH -A D0004 -7.48758100E-07 1.33113759E-06 -2.90118243E-06 -N D0004 -7.48711205E-07 1.33085633E-06 -2.90131660E-06 MATCH -A F0005 -4.80864914E-04 -1.26881812E-05 -2.65742758E-05 -N F0005 -4.80865071E-04 -1.26882172E-05 -2.65742705E-05 MATCH -A D0005 -1.30909121E-05 -9.08831405E-06 2.38700612E-05 -N D0005 -1.30888322E-05 -9.08831712E-06 2.38663805E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2a.out.y b/tests/disp_2a.out.y deleted file mode 100644 index 3be1f238..00000000 --- a/tests/disp_2a.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00146881 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0014688087 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0014688087 - - - REFERENCE ENERGY -0.0014688094 - COMPUTED ENERGY -0.0014688087 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -7.89262219E-05 1.95234577E-04 1.60997212E-04 -N F0001 -7.89262126E-05 1.95234611E-04 1.60997276E-04 MATCH -A D0001 -3.48209194E-06 4.76012224E-07 -3.48209194E-06 -N D0001 -3.48192603E-06 4.75766002E-07 -3.48192603E-06 MATCH -A F0002 4.07585570E-04 -2.23868834E-04 -4.02201749E-05 -N F0002 4.07585725E-04 -2.23868840E-04 -4.02201808E-05 MATCH -A D0002 5.22552218E-05 3.92434922E-06 -7.90692159E-06 -N D0002 5.22509802E-05 3.92354313E-06 -7.90572543E-06 MATCH -A F0003 9.29746010E-05 -1.13886105E-05 1.29865423E-04 -N F0003 9.29746021E-05 -1.13886056E-05 1.29865436E-04 MATCH -A D0003 -1.23955643E-06 6.60638112E-07 2.71160198E-06 -N D0003 -1.23947561E-06 6.60552005E-07 2.71176946E-06 MATCH -A F0004 5.92309648E-05 5.27110483E-05 -2.24068184E-04 -N F0004 5.92309559E-05 5.27110522E-05 -2.24068261E-04 MATCH -A D0004 -7.48758100E-07 1.33113759E-06 -2.90118243E-06 -N D0004 -7.48711205E-07 1.33085633E-06 -2.90131660E-06 MATCH -A F0005 -4.80864914E-04 -1.26881812E-05 -2.65742758E-05 -N F0005 -4.80865071E-04 -1.26882172E-05 -2.65742705E-05 MATCH -A D0005 -1.30909121E-05 -9.08831405E-06 2.38700612E-05 -N D0005 -1.30888322E-05 -9.08831712E-06 2.38663805E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2b.out.x b/tests/disp_2b.out.x deleted file mode 100644 index 1ae08217..00000000 --- a/tests/disp_2b.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00158018 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0015801773 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0015801773 - - - REFERENCE ENERGY -0.0015801770 - COMPUTED ENERGY -0.0015801773 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.30818590E-05 2.11564064E-04 1.96839912E-04 -N F0001 -9.30818460E-05 2.11564112E-04 1.96840031E-04 MATCH -A D0001 -3.95212344E-06 2.94678097E-06 -3.95212344E-06 -N D0001 -3.95185776E-06 2.94617366E-06 -3.95185776E-06 MATCH -A F0002 5.04828281E-04 -2.55045248E-04 -4.02885553E-05 -N F0002 5.04829426E-04 -2.55045579E-04 -4.02886231E-05 MATCH -A D0002 8.30889156E-05 8.31009627E-06 -1.08721212E-05 -N D0002 8.30811136E-05 8.30798632E-06 -1.08697956E-05 MATCH -A F0003 1.02495217E-04 -1.53418357E-05 1.41526417E-04 -N F0003 1.02495221E-04 -1.53418305E-05 1.41526437E-04 MATCH -A D0003 -1.27153576E-06 8.48367350E-07 2.94449100E-06 -N D0003 -1.27145879E-06 8.48247412E-07 2.94477611E-06 MATCH -A F0004 6.99720981E-05 5.55816239E-05 -2.66309162E-04 -N F0004 6.99720848E-05 5.55816277E-05 -2.66309300E-04 MATCH -A D0004 -1.07135212E-06 1.93863024E-06 -2.32308472E-06 -N D0004 -1.07129481E-06 1.93807350E-06 -2.32336190E-06 MATCH -A F0005 -5.84213737E-04 3.24139612E-06 -3.17686112E-05 -N F0005 -5.84214886E-04 3.24167028E-06 -3.17685447E-05 MATCH -A D0005 -1.98348087E-05 -1.46566136E-05 3.92919933E-05 -N D0005 -1.98314465E-05 -1.46564730E-05 3.92858646E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_2b.out.y b/tests/disp_2b.out.y deleted file mode 100644 index 7eb76ba1..00000000 --- a/tests/disp_2b.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00158018 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0015801773 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0015801773 - - - REFERENCE ENERGY -0.0015801770 - COMPUTED ENERGY -0.0015801773 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.30818590E-05 2.11564064E-04 1.96839912E-04 -N F0001 -9.30818460E-05 2.11564112E-04 1.96840031E-04 MATCH -A D0001 -3.95212344E-06 2.94678097E-06 -3.95212344E-06 -N D0001 -3.95185776E-06 2.94617366E-06 -3.95185776E-06 MATCH -A F0002 5.04828281E-04 -2.55045248E-04 -4.02885553E-05 -N F0002 5.04829426E-04 -2.55045579E-04 -4.02886231E-05 MATCH -A D0002 8.30889156E-05 8.31009627E-06 -1.08721212E-05 -N D0002 8.30811136E-05 8.30798632E-06 -1.08697956E-05 MATCH -A F0003 1.02495217E-04 -1.53418357E-05 1.41526417E-04 -N F0003 1.02495221E-04 -1.53418305E-05 1.41526437E-04 MATCH -A D0003 -1.27153576E-06 8.48367350E-07 2.94449100E-06 -N D0003 -1.27145879E-06 8.48247412E-07 2.94477611E-06 MATCH -A F0004 6.99720981E-05 5.55816239E-05 -2.66309162E-04 -N F0004 6.99720848E-05 5.55816277E-05 -2.66309300E-04 MATCH -A D0004 -1.07135212E-06 1.93863024E-06 -2.32308472E-06 -N D0004 -1.07129481E-06 1.93807350E-06 -2.32336190E-06 MATCH -A F0005 -5.84213737E-04 3.24139612E-06 -3.17686112E-05 -N F0005 -5.84214886E-04 3.24167028E-06 -3.17685447E-05 MATCH -A D0005 -1.98348087E-05 -1.46566136E-05 3.92919933E-05 -N D0005 -1.98314465E-05 -1.46564730E-05 3.92858646E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3a.out.x b/tests/disp_3a.out.x deleted file mode 100644 index bba1bde0..00000000 --- a/tests/disp_3a.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0173897 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0173897265 - - - REFERENCE ENERGY -0.0173897265 - COMPUTED ENERGY -0.0173897265 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.32312143E-03 -1.20320608E-03 -6.27929991E-04 -N F0001 -1.32312166E-03 -1.20320605E-03 -6.27930224E-04 MATCH -A D0001 -4.03544754E-05 -4.33308022E-05 -1.95544842E-05 -N D0001 -4.03548190E-05 -4.33273320E-05 -1.95515097E-05 MATCH -A F0002 -1.43094427E-03 9.91780466E-04 9.50904538E-04 -N F0002 -1.43094468E-03 9.91780564E-04 9.50904423E-04 MATCH -A D0002 5.70515218E-05 -1.70967614E-04 -6.68206742E-05 -N D0002 5.70429434E-05 -1.70950738E-04 -6.68107493E-05 MATCH -A F0003 1.54704891E-03 8.06272349E-04 5.36171795E-04 -N F0003 1.54704919E-03 8.06272444E-04 5.36171717E-04 MATCH -A D0003 1.24814108E-04 -1.26843277E-04 -6.10924817E-05 -N D0003 1.24805414E-04 -1.26830858E-04 -6.10833140E-05 MATCH -A F0004 3.22743859E-04 2.13710198E-03 -1.01143723E-03 -N F0004 3.22743979E-04 2.13710210E-03 -1.01143756E-03 MATCH -A D0004 -3.82788651E-05 -6.18764871E-05 -4.93461690E-05 -N D0004 -3.82730854E-05 -6.18733667E-05 -4.93387519E-05 MATCH -A F0005 4.21750026E-04 1.00792135E-03 3.78174329E-05 -N F0005 4.21750254E-04 1.00792144E-03 3.78175675E-05 MATCH -A D0005 1.18721213E-03 -5.81735047E-04 7.85045421E-04 -N D0005 1.18710218E-03 -5.81713846E-04 7.84986458E-04 MATCH -A F0006 -1.83818396E-04 -1.50325272E-03 6.35933809E-04 -N F0006 -1.83818275E-04 -1.50325293E-03 6.35934253E-04 MATCH -A D0006 -8.45742984E-06 3.06031540E-05 3.26533789E-05 -N D0006 -8.46225778E-06 3.05998250E-05 3.26436070E-05 MATCH -A F0007 1.62797182E-04 2.74245477E-04 9.23185156E-04 -N F0007 1.62797200E-04 2.74245429E-04 9.23185451E-04 MATCH -A D0007 -2.46296853E-06 -1.79799346E-05 1.16419114E-05 -N D0007 -2.46277899E-06 -1.79784091E-05 1.16398989E-05 MATCH -A F0008 1.48704965E-03 -1.48867667E-03 -1.22530825E-03 -N F0008 1.48704969E-03 -1.48867673E-03 -1.22530846E-03 MATCH -A D0008 -6.56908738E-04 3.25303880E-05 -1.24147996E-03 -N D0008 -6.56860658E-04 3.25584555E-05 -1.24147527E-03 MATCH -A F0009 -1.00350552E-03 -1.02218615E-03 -2.19337257E-04 -N F0009 -1.00350570E-03 -1.02218626E-03 -2.19337166E-04 MATCH -A D0009 -6.66772993E-05 4.87657368E-05 -9.13954305E-06 -N D0009 -6.66737147E-05 4.87630647E-05 -9.13795559E-06 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3a.out.y b/tests/disp_3a.out.y deleted file mode 100644 index c7028515..00000000 --- a/tests/disp_3a.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms disp -special_terms disp -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0173897 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0173897265 - - - REFERENCE ENERGY -0.0173897265 - COMPUTED ENERGY -0.0173897265 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.32312143E-03 -1.20320608E-03 -6.27929991E-04 -N F0001 -1.32312166E-03 -1.20320605E-03 -6.27930224E-04 MATCH -A D0001 -4.03544754E-05 -4.33308022E-05 -1.95544842E-05 -N D0001 -4.03548190E-05 -4.33273320E-05 -1.95515097E-05 MATCH -A F0002 -1.43094427E-03 9.91780466E-04 9.50904538E-04 -N F0002 -1.43094468E-03 9.91780564E-04 9.50904423E-04 MATCH -A D0002 5.70515218E-05 -1.70967614E-04 -6.68206742E-05 -N D0002 5.70429434E-05 -1.70950738E-04 -6.68107493E-05 MATCH -A F0003 1.54704891E-03 8.06272349E-04 5.36171795E-04 -N F0003 1.54704919E-03 8.06272444E-04 5.36171717E-04 MATCH -A D0003 1.24814108E-04 -1.26843277E-04 -6.10924817E-05 -N D0003 1.24805414E-04 -1.26830858E-04 -6.10833140E-05 MATCH -A F0004 3.22743859E-04 2.13710198E-03 -1.01143723E-03 -N F0004 3.22743979E-04 2.13710210E-03 -1.01143756E-03 MATCH -A D0004 -3.82788651E-05 -6.18764871E-05 -4.93461690E-05 -N D0004 -3.82730854E-05 -6.18733667E-05 -4.93387519E-05 MATCH -A F0005 4.21750026E-04 1.00792135E-03 3.78174329E-05 -N F0005 4.21750254E-04 1.00792144E-03 3.78175675E-05 MATCH -A D0005 1.18721213E-03 -5.81735047E-04 7.85045421E-04 -N D0005 1.18710218E-03 -5.81713846E-04 7.84986458E-04 MATCH -A F0006 -1.83818396E-04 -1.50325272E-03 6.35933809E-04 -N F0006 -1.83818275E-04 -1.50325293E-03 6.35934253E-04 MATCH -A D0006 -8.45742984E-06 3.06031540E-05 3.26533789E-05 -N D0006 -8.46225778E-06 3.05998250E-05 3.26436070E-05 MATCH -A F0007 1.62797182E-04 2.74245477E-04 9.23185156E-04 -N F0007 1.62797200E-04 2.74245429E-04 9.23185451E-04 MATCH -A D0007 -2.46296853E-06 -1.79799346E-05 1.16419114E-05 -N D0007 -2.46277899E-06 -1.79784091E-05 1.16398989E-05 MATCH -A F0008 1.48704965E-03 -1.48867667E-03 -1.22530825E-03 -N F0008 1.48704969E-03 -1.48867673E-03 -1.22530846E-03 MATCH -A D0008 -6.56908738E-04 3.25303880E-05 -1.24147996E-03 -N D0008 -6.56860658E-04 3.25584555E-05 -1.24147527E-03 MATCH -A F0009 -1.00350552E-03 -1.02218615E-03 -2.19337257E-04 -N F0009 -1.00350570E-03 -1.02218626E-03 -2.19337166E-04 MATCH -A D0009 -6.66772993E-05 4.87657368E-05 -9.13954305E-06 -N D0009 -6.66737147E-05 4.87630647E-05 -9.13795559E-06 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3b.out.x b/tests/disp_3b.out.x deleted file mode 100644 index 2acdf97e..00000000 --- a/tests/disp_3b.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0220108 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0220107872 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0220107872 - - - REFERENCE ENERGY -0.0220107872 - COMPUTED ENERGY -0.0220107872 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.41001529E-03 -2.20169871E-03 -7.66472351E-04 -N F0001 -2.41002056E-03 -2.20170578E-03 -7.66471460E-04 MATCH -A D0001 -7.59825732E-05 -1.32774486E-04 -3.98349748E-05 -N D0001 -7.59868487E-05 -1.32759430E-04 -3.98291831E-05 MATCH -A F0002 -2.13609536E-03 1.57168407E-03 1.52551248E-03 -N F0002 -2.13610441E-03 1.57168590E-03 1.52551660E-03 MATCH -A D0002 1.07238765E-04 -3.41653952E-04 -1.29989746E-04 -N D0002 1.07222676E-04 -3.41620823E-04 -1.29970006E-04 MATCH -A F0003 2.44861457E-03 1.46418270E-03 8.65958658E-04 -N F0003 2.44862925E-03 1.46419290E-03 8.65964559E-04 MATCH -A D0003 3.63045648E-04 -2.32467637E-04 -1.66141656E-04 -N D0003 3.63024899E-04 -2.32443810E-04 -1.66117381E-04 MATCH -A F0004 8.60944574E-04 3.70687603E-03 -1.25140986E-03 -N F0004 8.60950646E-04 3.70688088E-03 -1.25141370E-03 MATCH -A D0004 -6.29042330E-05 -8.20536447E-06 -8.95452636E-05 -N D0004 -6.29062350E-05 -8.20868083E-06 -8.95360088E-05 MATCH -A F0005 9.10588708E-04 1.40347748E-03 -1.70130759E-04 -N F0005 9.10588752E-04 1.40348217E-03 -1.70134145E-04 MATCH -A D0005 1.85042523E-03 -1.00519875E-03 1.24123215E-03 -N D0005 1.85022926E-03 -1.00516650E-03 1.24111604E-03 MATCH -A F0006 -6.57302662E-04 -2.39976709E-03 8.27460535E-04 -N F0006 -6.57306166E-04 -2.39978243E-03 8.27454998E-04 MATCH -A D0006 4.19293083E-05 6.20298069E-05 1.49472369E-04 -N D0006 4.19112893E-05 6.20182687E-05 1.49450551E-04 MATCH -A F0007 2.10380067E-04 3.68012549E-04 1.31611917E-03 -N F0007 2.10380003E-04 3.68012544E-04 1.31612028E-03 MATCH -A D0007 -4.44498331E-06 -2.68862176E-05 2.74351174E-05 -N D0007 -4.44499628E-06 -2.68838583E-05 2.74302181E-05 MATCH -A F0008 2.28146752E-03 -2.31361377E-03 -1.94622757E-03 -N F0008 2.28146656E-03 -2.31361138E-03 -1.94622683E-03 MATCH -A D0008 -1.12571058E-03 6.52289238E-05 -2.26687877E-03 -N D0008 -1.12559460E-03 6.53088140E-05 -2.26689524E-03 MATCH -A F0009 -1.50858213E-03 -1.59915327E-03 -4.00810307E-04 -N F0009 -1.50858407E-03 -1.59915481E-03 -4.00810311E-04 MATCH -A D0009 -1.24592119E-04 9.67878546E-05 -2.09973121E-05 -N D0009 -1.24583612E-04 9.67826560E-05 -2.09940298E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/disp_3b.out.y b/tests/disp_3b.out.y deleted file mode 100644 index ef096c6f..00000000 --- a/tests/disp_3b.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms disp -special_terms disp -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0220108 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY -0.0220107872 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0220107872 - - - REFERENCE ENERGY -0.0220107872 - COMPUTED ENERGY -0.0220107872 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.41001529E-03 -2.20169871E-03 -7.66472351E-04 -N F0001 -2.41002056E-03 -2.20170578E-03 -7.66471460E-04 MATCH -A D0001 -7.59825732E-05 -1.32774486E-04 -3.98349748E-05 -N D0001 -7.59868487E-05 -1.32759430E-04 -3.98291831E-05 MATCH -A F0002 -2.13609536E-03 1.57168407E-03 1.52551248E-03 -N F0002 -2.13610441E-03 1.57168590E-03 1.52551660E-03 MATCH -A D0002 1.07238765E-04 -3.41653952E-04 -1.29989746E-04 -N D0002 1.07222676E-04 -3.41620823E-04 -1.29970006E-04 MATCH -A F0003 2.44861457E-03 1.46418270E-03 8.65958658E-04 -N F0003 2.44862925E-03 1.46419290E-03 8.65964559E-04 MATCH -A D0003 3.63045648E-04 -2.32467637E-04 -1.66141656E-04 -N D0003 3.63024899E-04 -2.32443810E-04 -1.66117381E-04 MATCH -A F0004 8.60944574E-04 3.70687603E-03 -1.25140986E-03 -N F0004 8.60950646E-04 3.70688088E-03 -1.25141370E-03 MATCH -A D0004 -6.29042330E-05 -8.20536447E-06 -8.95452636E-05 -N D0004 -6.29062350E-05 -8.20868083E-06 -8.95360088E-05 MATCH -A F0005 9.10588708E-04 1.40347748E-03 -1.70130759E-04 -N F0005 9.10588752E-04 1.40348217E-03 -1.70134145E-04 MATCH -A D0005 1.85042523E-03 -1.00519875E-03 1.24123215E-03 -N D0005 1.85022926E-03 -1.00516650E-03 1.24111604E-03 MATCH -A F0006 -6.57302662E-04 -2.39976709E-03 8.27460535E-04 -N F0006 -6.57306166E-04 -2.39978243E-03 8.27454998E-04 MATCH -A D0006 4.19293083E-05 6.20298069E-05 1.49472369E-04 -N D0006 4.19112893E-05 6.20182687E-05 1.49450551E-04 MATCH -A F0007 2.10380067E-04 3.68012549E-04 1.31611917E-03 -N F0007 2.10380003E-04 3.68012544E-04 1.31612028E-03 MATCH -A D0007 -4.44498331E-06 -2.68862176E-05 2.74351174E-05 -N D0007 -4.44499628E-06 -2.68838583E-05 2.74302181E-05 MATCH -A F0008 2.28146752E-03 -2.31361377E-03 -1.94622757E-03 -N F0008 2.28146656E-03 -2.31361138E-03 -1.94622683E-03 MATCH -A D0008 -1.12571058E-03 6.52289238E-05 -2.26687877E-03 -N D0008 -1.12559460E-03 6.53088140E-05 -2.26689524E-03 MATCH -A F0009 -1.50858213E-03 -1.59915327E-03 -4.00810307E-04 -N F0009 -1.50858407E-03 -1.59915481E-03 -4.00810311E-04 MATCH -A D0009 -1.24592119E-04 9.67878546E-05 -2.09973121E-05 -N D0009 -1.24583612E-04 9.67826560E-05 -2.09940298E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:09 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/efield.out.x b/tests/efield.out.x deleted file mode 100644 index 04665a0c..00000000 --- a/tests/efield.out.x +++ /dev/null @@ -1,141 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type efield -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ELECTRIC FIELD JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001904661 - - -COORDINATES ARE IN ANGSTROMS -ELECTRIC FIELD IS IN ATOMIC UNITS - -FIELD FOR ATOM A01O1 ON FRAGMENT 1 - COORD -0.02665657 0.00654545 -0.05673948 - FIELD -0.00065466 0.00001103 -0.00006038 - -FIELD FOR ATOM A02H2 ON FRAGMENT 1 - COORD 0.57692576 0.59893787 0.35366788 - FIELD -0.00092839 0.00017312 -0.00004544 - -FIELD FOR ATOM A03H3 ON FRAGMENT 1 - COORD -0.15386681 -0.70281891 0.54682855 - FIELD -0.00064432 -0.00008050 0.00002504 - -FIELD FOR ATOM A01N1 ON FRAGMENT 2 - COORD 5.05508742 0.01629557 0.02629110 - FIELD 0.00061847 -0.00027305 -0.00096635 - -FIELD FOR ATOM A02H2 ON FRAGMENT 2 - COORD 5.12838186 -0.86701660 -0.43473345 - FIELD 0.00015273 -0.00024977 -0.00091658 - -FIELD FOR ATOM A03H3 ON FRAGMENT 2 - COORD 4.76846525 0.69484778 -0.64866870 - FIELD 0.00039143 -0.00025251 -0.00121331 - -FIELD FOR ATOM A04H4 ON FRAGMENT 2 - COORD 4.33774920 -0.05424749 0.71810440 - FIELD 0.00152883 -0.00052606 -0.00114057 - -ELECTRIC FIELD JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/efield.out.y b/tests/efield.out.y deleted file mode 100644 index 66c8dcb1..00000000 --- a/tests/efield.out.y +++ /dev/null @@ -1,141 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:09 2025 - -SIMULATION SETTINGS - -run_type efield -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ELECTRIC FIELD JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001904661 - - -COORDINATES ARE IN ANGSTROMS -ELECTRIC FIELD IS IN ATOMIC UNITS - -FIELD FOR ATOM A01O1 ON FRAGMENT 1 - COORD -0.02665657 0.00654545 -0.05673948 - FIELD -0.00065466 0.00001103 -0.00006038 - -FIELD FOR ATOM A02H2 ON FRAGMENT 1 - COORD 0.57692576 0.59893787 0.35366788 - FIELD -0.00092839 0.00017312 -0.00004544 - -FIELD FOR ATOM A03H3 ON FRAGMENT 1 - COORD -0.15386681 -0.70281891 0.54682855 - FIELD -0.00064432 -0.00008050 0.00002504 - -FIELD FOR ATOM A01N1 ON FRAGMENT 2 - COORD 5.05508742 0.01629557 0.02629110 - FIELD 0.00061847 -0.00027305 -0.00096635 - -FIELD FOR ATOM A02H2 ON FRAGMENT 2 - COORD 5.12838186 -0.86701660 -0.43473345 - FIELD 0.00015273 -0.00024977 -0.00091658 - -FIELD FOR ATOM A03H3 ON FRAGMENT 2 - COORD 4.76846525 0.69484778 -0.64866870 - FIELD 0.00039143 -0.00025251 -0.00121331 - -FIELD FOR ATOM A04H4 ON FRAGMENT 2 - COORD 4.33774920 -0.05424749 0.71810440 - FIELD 0.00152883 -0.00052606 -0.00114057 - -ELECTRIC FIELD JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:09 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1a.out.x b/tests/elec_1a.out.x deleted file mode 100644 index 115bc6eb..00000000 --- a/tests/elec_1a.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000290048 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002900482 - - - REFERENCE ENERGY 0.0002900482 - COMPUTED ENERGY 0.0002900482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.16280317E-04 -3.67992103E-05 -4.78939846E-05 -N F0001 1.16280337E-04 -3.67992066E-05 -4.78939907E-05 MATCH -A D0001 -2.32926600E-04 5.22247721E-04 -1.46831290E-04 -N D0001 -2.32904240E-04 5.22232875E-04 -1.46839840E-04 MATCH -A F0002 -1.16280317E-04 3.67992103E-05 4.78939846E-05 -N F0002 -1.16280337E-04 3.67992066E-05 4.78939907E-05 MATCH -A D0002 -1.14775545E-04 1.10301793E-04 1.31095401E-04 -N D0002 -1.14777391E-04 1.10236838E-04 1.31076067E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1a.out.y b/tests/elec_1a.out.y deleted file mode 100644 index 3143d77a..00000000 --- a/tests/elec_1a.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000290048 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002900482 - - - REFERENCE ENERGY 0.0002900482 - COMPUTED ENERGY 0.0002900482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.16280317E-04 -3.67992103E-05 -4.78939846E-05 -N F0001 1.16280337E-04 -3.67992066E-05 -4.78939907E-05 MATCH -A D0001 -2.32926600E-04 5.22247721E-04 -1.46831290E-04 -N D0001 -2.32904240E-04 5.22232875E-04 -1.46839840E-04 MATCH -A F0002 -1.16280317E-04 3.67992103E-05 4.78939846E-05 -N F0002 -1.16280337E-04 3.67992066E-05 4.78939907E-05 MATCH -A D0002 -1.14775545E-04 1.10301793E-04 1.31095401E-04 -N D0002 -1.14777391E-04 1.10236838E-04 1.31076067E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1b.out.x b/tests/elec_1b.out.x deleted file mode 100644 index f759f94f..00000000 --- a/tests/elec_1b.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000291096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002919027 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000008066 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002910961 - - - REFERENCE ENERGY 0.0002910961 - COMPUTED ENERGY 0.0002910961 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.18090925E-04 -3.67045299E-05 -4.77799558E-05 -N F0001 1.18091053E-04 -3.67045304E-05 -4.77799616E-05 MATCH -A D0001 -2.32435168E-04 5.21719581E-04 -1.46737517E-04 -N D0001 -2.32412835E-04 5.21704727E-04 -1.46746046E-04 MATCH -A F0002 -1.18090925E-04 3.67045299E-05 4.77799558E-05 -N F0002 -1.18091053E-04 3.67045304E-05 4.77799616E-05 MATCH -A D0002 -1.14372377E-04 1.10741481E-04 1.31037051E-04 -N D0002 -1.14374562E-04 1.10676419E-04 1.31017828E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1b.out.y b/tests/elec_1b.out.y deleted file mode 100644 index 8c5c7505..00000000 --- a/tests/elec_1b.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000291096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002919027 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000008066 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002910961 - - - REFERENCE ENERGY 0.0002910961 - COMPUTED ENERGY 0.0002910961 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.18090925E-04 -3.67045299E-05 -4.77799558E-05 -N F0001 1.18091053E-04 -3.67045304E-05 -4.77799616E-05 MATCH -A D0001 -2.32435168E-04 5.21719581E-04 -1.46737517E-04 -N D0001 -2.32412835E-04 5.21704727E-04 -1.46746046E-04 MATCH -A F0002 -1.18090925E-04 3.67045299E-05 4.77799558E-05 -N F0002 -1.18091053E-04 3.67045304E-05 4.77799616E-05 MATCH -A D0002 -1.14372377E-04 1.10741481E-04 1.31037051E-04 -N D0002 -1.14374562E-04 1.10676419E-04 1.31017828E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1c.out.x b/tests/elec_1c.out.x deleted file mode 100644 index f494a52d..00000000 --- a/tests/elec_1c.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp off -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 20.0 20.0 20.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000283958 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002839577 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002839577 - - - REFERENCE ENERGY 0.0002839577 - COMPUTED ENERGY 0.0002839577 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.75186737E-04 -3.57665842E-05 -4.64891201E-05 -N F0001 1.75186804E-04 -3.57665792E-05 -4.64891244E-05 MATCH -A D0001 -2.26370251E-04 5.07628429E-04 -1.42683986E-04 -N D0001 -2.26348508E-04 5.07613992E-04 -1.42692300E-04 MATCH -A F0002 -1.75186737E-04 3.57665842E-05 4.64891201E-05 -N F0002 -1.75186804E-04 3.57665792E-05 4.64891244E-05 MATCH -A D0002 -1.11574992E-04 1.07752182E-04 1.27621192E-04 -N D0002 -1.11576782E-04 1.07688998E-04 1.27602372E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_1c.out.y b/tests/elec_1c.out.y deleted file mode 100644 index ac6dd013..00000000 --- a/tests/elec_1c.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp off -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 20.0 20.0 20.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000283958 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002839577 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002839577 - - - REFERENCE ENERGY 0.0002839577 - COMPUTED ENERGY 0.0002839577 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.75186737E-04 -3.57665842E-05 -4.64891201E-05 -N F0001 1.75186804E-04 -3.57665792E-05 -4.64891244E-05 MATCH -A D0001 -2.26370251E-04 5.07628429E-04 -1.42683986E-04 -N D0001 -2.26348508E-04 5.07613992E-04 -1.42692300E-04 MATCH -A F0002 -1.75186737E-04 3.57665842E-05 4.64891201E-05 -N F0002 -1.75186804E-04 3.57665792E-05 4.64891244E-05 MATCH -A D0002 -1.11574992E-04 1.07752182E-04 1.27621192E-04 -N D0002 -1.11576782E-04 1.07688998E-04 1.27602372E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2a.out.x b/tests/elec_2a.out.x deleted file mode 100644 index b7dd2618..00000000 --- a/tests/elec_2a.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00158655 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015865518 - - - REFERENCE ENERGY 0.0015865516 - COMPUTED ENERGY 0.0015865518 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.05934703E-04 -8.22499634E-04 -1.77646550E-03 -N F0001 -2.05934778E-04 -8.22499625E-04 -1.77646559E-03 MATCH -A D0001 -2.66564817E-03 5.82811578E-04 -2.66564817E-03 -N D0001 -2.66561167E-03 5.82728089E-04 -2.66561167E-03 MATCH -A F0002 -1.22047459E-04 1.14918518E-04 -3.97857362E-04 -N F0002 -1.22046997E-04 1.14918476E-04 -3.97857330E-04 MATCH -A D0002 2.44681449E-05 5.82117859E-04 -3.96015204E-04 -N D0002 2.44735500E-05 5.82166923E-04 -3.95951149E-04 MATCH -A F0003 5.00556413E-04 3.99451574E-04 7.18279188E-04 -N F0003 5.00556382E-04 3.99451597E-04 7.18279226E-04 MATCH -A D0003 -4.50442137E-04 -5.41535813E-04 1.41655396E-03 -N D0003 -4.50417629E-04 -5.41541426E-04 1.41652703E-03 MATCH -A F0004 -9.53467763E-05 4.08191100E-04 1.06950246E-03 -N F0004 -9.53467121E-05 4.08191077E-04 1.06950255E-03 MATCH -A D0004 5.86130382E-04 1.12683626E-04 2.04128747E-03 -N D0004 5.86120770E-04 1.12710900E-04 2.04124277E-03 MATCH -A F0005 -7.72274751E-05 -1.00061558E-04 3.86541220E-04 -N F0005 -7.72278956E-05 -1.00061524E-04 3.86541141E-04 MATCH -A D0005 -1.12392653E-03 -2.45607314E-04 6.88457725E-04 -N D0005 -1.12378674E-03 -2.45567397E-04 6.88357646E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2a.out.y b/tests/elec_2a.out.y deleted file mode 100644 index 3166e3c8..00000000 --- a/tests/elec_2a.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00158655 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015865518 - - - REFERENCE ENERGY 0.0015865516 - COMPUTED ENERGY 0.0015865518 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.05934703E-04 -8.22499634E-04 -1.77646550E-03 -N F0001 -2.05934778E-04 -8.22499625E-04 -1.77646559E-03 MATCH -A D0001 -2.66564817E-03 5.82811578E-04 -2.66564817E-03 -N D0001 -2.66561167E-03 5.82728089E-04 -2.66561167E-03 MATCH -A F0002 -1.22047459E-04 1.14918518E-04 -3.97857362E-04 -N F0002 -1.22046997E-04 1.14918476E-04 -3.97857330E-04 MATCH -A D0002 2.44681449E-05 5.82117859E-04 -3.96015204E-04 -N D0002 2.44735500E-05 5.82166923E-04 -3.95951149E-04 MATCH -A F0003 5.00556413E-04 3.99451574E-04 7.18279188E-04 -N F0003 5.00556382E-04 3.99451597E-04 7.18279226E-04 MATCH -A D0003 -4.50442137E-04 -5.41535813E-04 1.41655396E-03 -N D0003 -4.50417629E-04 -5.41541426E-04 1.41652703E-03 MATCH -A F0004 -9.53467763E-05 4.08191100E-04 1.06950246E-03 -N F0004 -9.53467121E-05 4.08191077E-04 1.06950255E-03 MATCH -A D0004 5.86130382E-04 1.12683626E-04 2.04128747E-03 -N D0004 5.86120770E-04 1.12710900E-04 2.04124277E-03 MATCH -A F0005 -7.72274751E-05 -1.00061558E-04 3.86541220E-04 -N F0005 -7.72278956E-05 -1.00061524E-04 3.86541141E-04 MATCH -A D0005 -1.12392653E-03 -2.45607314E-04 6.88457725E-04 -N D0005 -1.12378674E-03 -2.45567397E-04 6.88357646E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2b.out.x b/tests/elec_2b.out.x deleted file mode 100644 index 5aa7b5b7..00000000 --- a/tests/elec_2b.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00170492 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0017732424 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000683149 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0017049276 - - - REFERENCE ENERGY 0.0017049246 - COMPUTED ENERGY 0.0017049276 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.95758173E-04 -8.33694983E-04 -1.80005115E-03 -N F0001 -1.95758321E-04 -8.33695090E-04 -1.80005134E-03 MATCH -A D0001 -2.66763691E-03 5.81492186E-04 -2.66763691E-03 -N D0001 -2.66760061E-03 5.81408336E-04 -2.66760061E-03 MATCH -A F0002 -2.60308905E-04 1.51224047E-04 -3.89677924E-04 -N F0002 -2.60330706E-04 1.51231717E-04 -3.89676534E-04 MATCH -A D0002 2.36266984E-05 5.86620911E-04 -3.96436815E-04 -N D0002 2.36516571E-05 5.86687138E-04 -3.96390555E-04 MATCH -A F0003 4.93295714E-04 4.02035304E-04 7.08754447E-04 -N F0003 4.93295671E-04 4.02035349E-04 7.08754456E-04 MATCH -A D0003 -4.49766794E-04 -5.40906479E-04 1.41600140E-03 -N D0003 -4.49742291E-04 -5.40912035E-04 1.41597467E-03 MATCH -A F0004 -1.03515532E-04 4.06500873E-04 1.09887028E-03 -N F0004 -1.03515425E-04 4.06500847E-04 1.09887048E-03 MATCH -A D0004 5.84537827E-04 1.20797792E-04 2.04288497E-03 -N D0004 5.84528266E-04 1.20824070E-04 2.04284008E-03 MATCH -A F0005 6.62868958E-05 -1.26065241E-04 3.82104349E-04 -N F0005 6.63087812E-05 -1.26072823E-04 3.82102936E-04 MATCH -A D0005 -1.13040988E-03 -2.56664314E-04 7.15438503E-04 -N D0005 -1.13026681E-03 -2.56624986E-04 7.15333792E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_2b.out.y b/tests/elec_2b.out.y deleted file mode 100644 index 78b7b654..00000000 --- a/tests/elec_2b.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00170492 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0017732424 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000683149 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0017049276 - - - REFERENCE ENERGY 0.0017049246 - COMPUTED ENERGY 0.0017049276 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.95758173E-04 -8.33694983E-04 -1.80005115E-03 -N F0001 -1.95758321E-04 -8.33695090E-04 -1.80005134E-03 MATCH -A D0001 -2.66763691E-03 5.81492186E-04 -2.66763691E-03 -N D0001 -2.66760061E-03 5.81408336E-04 -2.66760061E-03 MATCH -A F0002 -2.60308905E-04 1.51224047E-04 -3.89677924E-04 -N F0002 -2.60330706E-04 1.51231717E-04 -3.89676534E-04 MATCH -A D0002 2.36266984E-05 5.86620911E-04 -3.96436815E-04 -N D0002 2.36516571E-05 5.86687138E-04 -3.96390555E-04 MATCH -A F0003 4.93295714E-04 4.02035304E-04 7.08754447E-04 -N F0003 4.93295671E-04 4.02035349E-04 7.08754456E-04 MATCH -A D0003 -4.49766794E-04 -5.40906479E-04 1.41600140E-03 -N D0003 -4.49742291E-04 -5.40912035E-04 1.41597467E-03 MATCH -A F0004 -1.03515532E-04 4.06500873E-04 1.09887028E-03 -N F0004 -1.03515425E-04 4.06500847E-04 1.09887048E-03 MATCH -A D0004 5.84537827E-04 1.20797792E-04 2.04288497E-03 -N D0004 5.84528266E-04 1.20824070E-04 2.04284008E-03 MATCH -A F0005 6.62868958E-05 -1.26065241E-04 3.82104349E-04 -N F0005 6.63087812E-05 -1.26072823E-04 3.82102936E-04 MATCH -A D0005 -1.13040988E-03 -2.56664314E-04 7.15438503E-04 -N D0005 -1.13026681E-03 -2.56624986E-04 7.15333792E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.1 b/tests/elec_3a.out.1 deleted file mode 100644 index 6fa2dc74..00000000 --- a/tests/elec_3a.out.1 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:04 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.10 b/tests/elec_3a.out.10 deleted file mode 100644 index 993f6b7a..00000000 --- a/tests/elec_3a.out.10 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.100 b/tests/elec_3a.out.100 deleted file mode 100644 index dd0befe8..00000000 --- a/tests/elec_3a.out.100 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.11 b/tests/elec_3a.out.11 deleted file mode 100644 index 993f6b7a..00000000 --- a/tests/elec_3a.out.11 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.12 b/tests/elec_3a.out.12 deleted file mode 100644 index 993f6b7a..00000000 --- a/tests/elec_3a.out.12 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.13 b/tests/elec_3a.out.13 deleted file mode 100644 index 6cba7bf6..00000000 --- a/tests/elec_3a.out.13 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.14 b/tests/elec_3a.out.14 deleted file mode 100644 index 6cba7bf6..00000000 --- a/tests/elec_3a.out.14 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.15 b/tests/elec_3a.out.15 deleted file mode 100644 index 6cba7bf6..00000000 --- a/tests/elec_3a.out.15 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.16 b/tests/elec_3a.out.16 deleted file mode 100644 index 6cba7bf6..00000000 --- a/tests/elec_3a.out.16 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:08 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.17 b/tests/elec_3a.out.17 deleted file mode 100644 index e5188e51..00000000 --- a/tests/elec_3a.out.17 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.18 b/tests/elec_3a.out.18 deleted file mode 100644 index e5188e51..00000000 --- a/tests/elec_3a.out.18 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.19 b/tests/elec_3a.out.19 deleted file mode 100644 index e5188e51..00000000 --- a/tests/elec_3a.out.19 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.2 b/tests/elec_3a.out.2 deleted file mode 100644 index 42677f6b..00000000 --- a/tests/elec_3a.out.2 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.20 b/tests/elec_3a.out.20 deleted file mode 100644 index e5188e51..00000000 --- a/tests/elec_3a.out.20 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:09 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.21 b/tests/elec_3a.out.21 deleted file mode 100644 index fd95404a..00000000 --- a/tests/elec_3a.out.21 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.22 b/tests/elec_3a.out.22 deleted file mode 100644 index fd95404a..00000000 --- a/tests/elec_3a.out.22 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.23 b/tests/elec_3a.out.23 deleted file mode 100644 index fd95404a..00000000 --- a/tests/elec_3a.out.23 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.24 b/tests/elec_3a.out.24 deleted file mode 100644 index fd95404a..00000000 --- a/tests/elec_3a.out.24 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:10 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.25 b/tests/elec_3a.out.25 deleted file mode 100644 index d679c49d..00000000 --- a/tests/elec_3a.out.25 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.26 b/tests/elec_3a.out.26 deleted file mode 100644 index d679c49d..00000000 --- a/tests/elec_3a.out.26 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.27 b/tests/elec_3a.out.27 deleted file mode 100644 index d679c49d..00000000 --- a/tests/elec_3a.out.27 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.28 b/tests/elec_3a.out.28 deleted file mode 100644 index d679c49d..00000000 --- a/tests/elec_3a.out.28 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:11 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.29 b/tests/elec_3a.out.29 deleted file mode 100644 index b716a318..00000000 --- a/tests/elec_3a.out.29 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.3 b/tests/elec_3a.out.3 deleted file mode 100644 index 42677f6b..00000000 --- a/tests/elec_3a.out.3 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.30 b/tests/elec_3a.out.30 deleted file mode 100644 index b716a318..00000000 --- a/tests/elec_3a.out.30 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.31 b/tests/elec_3a.out.31 deleted file mode 100644 index b716a318..00000000 --- a/tests/elec_3a.out.31 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.32 b/tests/elec_3a.out.32 deleted file mode 100644 index b716a318..00000000 --- a/tests/elec_3a.out.32 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.33 b/tests/elec_3a.out.33 deleted file mode 100644 index 17c2d420..00000000 --- a/tests/elec_3a.out.33 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.34 b/tests/elec_3a.out.34 deleted file mode 100644 index 17c2d420..00000000 --- a/tests/elec_3a.out.34 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.35 b/tests/elec_3a.out.35 deleted file mode 100644 index 17c2d420..00000000 --- a/tests/elec_3a.out.35 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.36 b/tests/elec_3a.out.36 deleted file mode 100644 index 17c2d420..00000000 --- a/tests/elec_3a.out.36 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.37 b/tests/elec_3a.out.37 deleted file mode 100644 index bf16a2b4..00000000 --- a/tests/elec_3a.out.37 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.38 b/tests/elec_3a.out.38 deleted file mode 100644 index bf16a2b4..00000000 --- a/tests/elec_3a.out.38 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.39 b/tests/elec_3a.out.39 deleted file mode 100644 index bf16a2b4..00000000 --- a/tests/elec_3a.out.39 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.4 b/tests/elec_3a.out.4 deleted file mode 100644 index 42677f6b..00000000 --- a/tests/elec_3a.out.4 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.40 b/tests/elec_3a.out.40 deleted file mode 100644 index bf16a2b4..00000000 --- a/tests/elec_3a.out.40 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.41 b/tests/elec_3a.out.41 deleted file mode 100644 index fd3b77a1..00000000 --- a/tests/elec_3a.out.41 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.42 b/tests/elec_3a.out.42 deleted file mode 100644 index fd3b77a1..00000000 --- a/tests/elec_3a.out.42 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.43 b/tests/elec_3a.out.43 deleted file mode 100644 index fd3b77a1..00000000 --- a/tests/elec_3a.out.43 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.44 b/tests/elec_3a.out.44 deleted file mode 100644 index fd3b77a1..00000000 --- a/tests/elec_3a.out.44 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.45 b/tests/elec_3a.out.45 deleted file mode 100644 index 9069a3d9..00000000 --- a/tests/elec_3a.out.45 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.46 b/tests/elec_3a.out.46 deleted file mode 100644 index 9069a3d9..00000000 --- a/tests/elec_3a.out.46 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.47 b/tests/elec_3a.out.47 deleted file mode 100644 index 9069a3d9..00000000 --- a/tests/elec_3a.out.47 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.48 b/tests/elec_3a.out.48 deleted file mode 100644 index 9069a3d9..00000000 --- a/tests/elec_3a.out.48 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.49 b/tests/elec_3a.out.49 deleted file mode 100644 index 34124bea..00000000 --- a/tests/elec_3a.out.49 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.5 b/tests/elec_3a.out.5 deleted file mode 100644 index 835cfc3f..00000000 --- a/tests/elec_3a.out.5 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:05 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.50 b/tests/elec_3a.out.50 deleted file mode 100644 index cdc86d1d..00000000 --- a/tests/elec_3a.out.50 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.51 b/tests/elec_3a.out.51 deleted file mode 100644 index cdc86d1d..00000000 --- a/tests/elec_3a.out.51 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.52 b/tests/elec_3a.out.52 deleted file mode 100644 index cdc86d1d..00000000 --- a/tests/elec_3a.out.52 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.53 b/tests/elec_3a.out.53 deleted file mode 100644 index e11ff5ce..00000000 --- a/tests/elec_3a.out.53 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.54 b/tests/elec_3a.out.54 deleted file mode 100644 index 2dc4927b..00000000 --- a/tests/elec_3a.out.54 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.55 b/tests/elec_3a.out.55 deleted file mode 100644 index 2dc4927b..00000000 --- a/tests/elec_3a.out.55 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.56 b/tests/elec_3a.out.56 deleted file mode 100644 index 2dc4927b..00000000 --- a/tests/elec_3a.out.56 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.57 b/tests/elec_3a.out.57 deleted file mode 100644 index ee36f2e3..00000000 --- a/tests/elec_3a.out.57 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.58 b/tests/elec_3a.out.58 deleted file mode 100644 index b9bc1110..00000000 --- a/tests/elec_3a.out.58 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.59 b/tests/elec_3a.out.59 deleted file mode 100644 index b9bc1110..00000000 --- a/tests/elec_3a.out.59 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.6 b/tests/elec_3a.out.6 deleted file mode 100644 index d527291e..00000000 --- a/tests/elec_3a.out.6 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.60 b/tests/elec_3a.out.60 deleted file mode 100644 index b9bc1110..00000000 --- a/tests/elec_3a.out.60 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.61 b/tests/elec_3a.out.61 deleted file mode 100644 index c85dfff4..00000000 --- a/tests/elec_3a.out.61 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:19 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.62 b/tests/elec_3a.out.62 deleted file mode 100644 index ab5cc7e8..00000000 --- a/tests/elec_3a.out.62 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.63 b/tests/elec_3a.out.63 deleted file mode 100644 index ab5cc7e8..00000000 --- a/tests/elec_3a.out.63 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.64 b/tests/elec_3a.out.64 deleted file mode 100644 index ab5cc7e8..00000000 --- a/tests/elec_3a.out.64 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.65 b/tests/elec_3a.out.65 deleted file mode 100644 index ab5cc7e8..00000000 --- a/tests/elec_3a.out.65 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.66 b/tests/elec_3a.out.66 deleted file mode 100644 index 2c6bdca1..00000000 --- a/tests/elec_3a.out.66 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.67 b/tests/elec_3a.out.67 deleted file mode 100644 index 2c6bdca1..00000000 --- a/tests/elec_3a.out.67 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.68 b/tests/elec_3a.out.68 deleted file mode 100644 index 2c6bdca1..00000000 --- a/tests/elec_3a.out.68 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.69 b/tests/elec_3a.out.69 deleted file mode 100644 index 2c6bdca1..00000000 --- a/tests/elec_3a.out.69 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.7 b/tests/elec_3a.out.7 deleted file mode 100644 index d527291e..00000000 --- a/tests/elec_3a.out.7 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.70 b/tests/elec_3a.out.70 deleted file mode 100644 index 6cf8d0d0..00000000 --- a/tests/elec_3a.out.70 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.71 b/tests/elec_3a.out.71 deleted file mode 100644 index 6cf8d0d0..00000000 --- a/tests/elec_3a.out.71 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.72 b/tests/elec_3a.out.72 deleted file mode 100644 index 6cf8d0d0..00000000 --- a/tests/elec_3a.out.72 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.73 b/tests/elec_3a.out.73 deleted file mode 100644 index 6cf8d0d0..00000000 --- a/tests/elec_3a.out.73 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:22 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.74 b/tests/elec_3a.out.74 deleted file mode 100644 index f324b5d6..00000000 --- a/tests/elec_3a.out.74 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.75 b/tests/elec_3a.out.75 deleted file mode 100644 index f324b5d6..00000000 --- a/tests/elec_3a.out.75 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.76 b/tests/elec_3a.out.76 deleted file mode 100644 index f324b5d6..00000000 --- a/tests/elec_3a.out.76 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.77 b/tests/elec_3a.out.77 deleted file mode 100644 index f324b5d6..00000000 --- a/tests/elec_3a.out.77 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:23 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.78 b/tests/elec_3a.out.78 deleted file mode 100644 index 678b48a0..00000000 --- a/tests/elec_3a.out.78 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.79 b/tests/elec_3a.out.79 deleted file mode 100644 index 678b48a0..00000000 --- a/tests/elec_3a.out.79 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.8 b/tests/elec_3a.out.8 deleted file mode 100644 index d527291e..00000000 --- a/tests/elec_3a.out.8 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.80 b/tests/elec_3a.out.80 deleted file mode 100644 index 678b48a0..00000000 --- a/tests/elec_3a.out.80 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.81 b/tests/elec_3a.out.81 deleted file mode 100644 index 678b48a0..00000000 --- a/tests/elec_3a.out.81 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:24 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.82 b/tests/elec_3a.out.82 deleted file mode 100644 index 122c57fa..00000000 --- a/tests/elec_3a.out.82 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.83 b/tests/elec_3a.out.83 deleted file mode 100644 index 122c57fa..00000000 --- a/tests/elec_3a.out.83 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.84 b/tests/elec_3a.out.84 deleted file mode 100644 index 122c57fa..00000000 --- a/tests/elec_3a.out.84 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.85 b/tests/elec_3a.out.85 deleted file mode 100644 index 122c57fa..00000000 --- a/tests/elec_3a.out.85 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:25 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.86 b/tests/elec_3a.out.86 deleted file mode 100644 index bbce568f..00000000 --- a/tests/elec_3a.out.86 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.87 b/tests/elec_3a.out.87 deleted file mode 100644 index bbce568f..00000000 --- a/tests/elec_3a.out.87 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.88 b/tests/elec_3a.out.88 deleted file mode 100644 index bbce568f..00000000 --- a/tests/elec_3a.out.88 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.89 b/tests/elec_3a.out.89 deleted file mode 100644 index bbce568f..00000000 --- a/tests/elec_3a.out.89 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:26 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.9 b/tests/elec_3a.out.9 deleted file mode 100644 index aa1e5585..00000000 --- a/tests/elec_3a.out.9 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:06 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:07 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3a.out.90 b/tests/elec_3a.out.90 deleted file mode 100644 index 9c043fe1..00000000 --- a/tests/elec_3a.out.90 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.91 b/tests/elec_3a.out.91 deleted file mode 100644 index 9c043fe1..00000000 --- a/tests/elec_3a.out.91 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.92 b/tests/elec_3a.out.92 deleted file mode 100644 index 9c043fe1..00000000 --- a/tests/elec_3a.out.92 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.93 b/tests/elec_3a.out.93 deleted file mode 100644 index 9c043fe1..00000000 --- a/tests/elec_3a.out.93 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:27 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.94 b/tests/elec_3a.out.94 deleted file mode 100644 index 90b11c82..00000000 --- a/tests/elec_3a.out.94 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.95 b/tests/elec_3a.out.95 deleted file mode 100644 index 90b11c82..00000000 --- a/tests/elec_3a.out.95 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.96 b/tests/elec_3a.out.96 deleted file mode 100644 index 90b11c82..00000000 --- a/tests/elec_3a.out.96 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.97 b/tests/elec_3a.out.97 deleted file mode 100644 index 90b11c82..00000000 --- a/tests/elec_3a.out.97 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:28 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.98 b/tests/elec_3a.out.98 deleted file mode 100644 index dd0befe8..00000000 --- a/tests/elec_3a.out.98 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.99 b/tests/elec_3a.out.99 deleted file mode 100644 index dd0befe8..00000000 --- a/tests/elec_3a.out.99 +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:47:29 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.x b/tests/elec_3a.out.x deleted file mode 100644 index 5a25fc48..00000000 --- a/tests/elec_3a.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3a.out.y b/tests/elec_3a.out.y deleted file mode 100644 index 7625e936..00000000 --- a/tests/elec_3a.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -9.34594695E-04 -2.27454769E-03 -4.43186937E-04 -N F0001 -9.34597013E-04 -2.27454828E-03 -4.43187898E-04 MATCH -A D0001 -5.75474194E-04 -5.93804283E-03 -2.30472103E-03 -N D0001 -5.75238273E-04 -5.93804143E-03 -2.30477540E-03 MATCH -A F0002 -2.22115078E-03 -3.30558450E-04 2.76756912E-03 -N F0002 -2.22115275E-03 -3.30558197E-04 2.76756964E-03 MATCH -A D0002 -4.70733670E-03 -5.65677169E-03 4.86060505E-03 -N D0002 -4.70653485E-03 -5.65648825E-03 4.85988140E-03 MATCH -A F0003 1.83898556E-03 2.27477960E-03 1.43384282E-03 -N F0003 1.83898612E-03 2.27477979E-03 1.43384209E-03 MATCH -A D0003 -1.57603844E-03 5.66347549E-04 1.57274131E-03 -N D0003 -1.57616705E-03 5.66194662E-04 1.57255342E-03 MATCH -A F0004 -2.38037722E-03 4.27040648E-03 3.18313268E-04 -N F0004 -2.38037587E-03 4.27040834E-03 3.18312170E-04 MATCH -A D0004 -3.53869255E-03 2.27980953E-03 -1.91513195E-03 -N D0004 -3.53866823E-03 2.27938595E-03 -1.91479251E-03 MATCH -A F0005 -4.29256108E-04 3.70257917E-03 -1.62507095E-03 -N F0005 -4.29254003E-04 3.70257922E-03 -1.62507008E-03 MATCH -A D0005 -2.89900034E-03 1.23171758E-02 -1.77263243E-03 -N D0005 -2.89842720E-03 1.23162892E-02 -1.77192417E-03 MATCH -A F0006 -5.93607972E-04 -4.45390743E-03 -1.98131120E-03 -N F0006 -5.93607885E-04 -4.45390777E-03 -1.98130950E-03 MATCH -A D0006 1.04625734E-02 -3.17287805E-03 8.12522390E-03 -N D0006 1.04620640E-02 -3.17252071E-03 8.12483638E-03 MATCH -A F0007 6.86536008E-04 7.34980184E-05 -8.82349731E-04 -N F0007 6.86536125E-04 7.34978953E-05 -8.82349189E-04 MATCH -A D0007 -1.35114324E-03 -2.75582819E-04 -2.70991902E-03 -N D0007 -1.35102168E-03 -2.75562070E-04 -2.70979630E-03 MATCH -A F0008 3.81124034E-03 -3.98143816E-03 5.10971365E-05 -N F0008 3.81124114E-03 -3.98143877E-03 5.10965549E-05 MATCH -A D0008 -2.38449971E-04 -2.84500402E-03 -9.26479237E-04 -N D0008 -2.37562642E-04 -2.84484345E-03 -9.26424715E-04 MATCH -A F0009 2.22224875E-04 7.19188466E-04 3.61096483E-04 -N F0009 2.22224140E-04 7.19187769E-04 3.61096216E-04 MATCH -A D0009 2.82794640E-03 3.19587999E-04 4.64671978E-03 -N D0009 2.82777442E-03 3.19554326E-04 4.64623228E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:11 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_3b.out.x b/tests/elec_3b.out.x deleted file mode 100644 index 262de102..00000000 --- a/tests/elec_3b.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00235928 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0054647581 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0031054751 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0023592831 - - - REFERENCE ENERGY 0.0023592829 - COMPUTED ENERGY 0.0023592831 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.25462951E-03 -4.73513124E-04 -5.21182365E-04 -N F0001 1.25468767E-03 -4.73414804E-04 -5.21200026E-04 MATCH -A D0001 -7.14362158E-04 -6.33265241E-03 -2.29026156E-03 -N D0001 -7.14167482E-04 -6.33266144E-03 -2.29031382E-03 MATCH -A F0002 -1.02414876E-03 -1.16082371E-03 1.83234914E-03 -N F0002 -1.02405201E-03 -1.16085185E-03 1.83228821E-03 MATCH -A D0002 -4.58247063E-03 -5.39799523E-03 4.72541441E-03 -N D0002 -4.58168095E-03 -5.39771114E-03 4.72470221E-03 MATCH -A F0003 1.31400047E-03 1.75675566E-03 1.30951613E-03 -N F0003 1.31377869E-03 1.75658079E-03 1.30940342E-03 MATCH -A D0003 -1.62107956E-03 6.04001694E-04 1.51954081E-03 -N D0003 -1.62120896E-03 6.03877844E-04 1.51936651E-03 MATCH -A F0004 -3.59660704E-03 1.30554032E-03 4.73988538E-04 -N F0004 -3.59666667E-03 1.30544551E-03 4.74011580E-04 MATCH -A D0004 -3.82122626E-03 2.21945565E-03 -1.94043531E-03 -N D0004 -3.82114171E-03 2.21906508E-03 -1.94006765E-03 MATCH -A F0005 -1.61562281E-03 3.36945098E-03 -1.38226345E-03 -N F0005 -1.61559621E-03 3.36937505E-03 -1.38221432E-03 MATCH -A D0005 -4.32900803E-03 1.26323298E-02 -3.22874777E-03 -N D0005 -4.32838354E-03 1.26313816E-02 -3.22786146E-03 MATCH -A F0006 -3.28237955E-04 -3.77751194E-03 -2.58872032E-03 -N F0006 -3.28172032E-04 -3.77725650E-03 -2.58859713E-03 MATCH -A D0006 1.09114591E-02 -3.06049689E-03 8.80310597E-03 -N D0006 1.09109299E-02 -3.06009230E-03 8.80247768E-03 MATCH -A F0007 6.33860426E-04 2.26040472E-05 -1.11200088E-03 -N F0007 6.33861735E-04 2.26026420E-05 -1.11200519E-03 MATCH -A D0007 -1.33942284E-03 -2.89123671E-04 -2.58154256E-03 -N D0007 -1.33929528E-03 -2.89101852E-04 -2.58142601E-03 MATCH -A F0008 2.50646910E-03 -2.44764916E-03 1.28675468E-03 -N F0008 2.50647102E-03 -2.44765283E-03 1.28675154E-03 MATCH -A D0008 2.64862799E-04 -3.09436859E-03 9.78387754E-04 -N D0008 2.65651921E-04 -3.09456090E-03 9.77990232E-04 MATCH -A F0009 8.55657064E-04 1.40514693E-03 7.01558524E-04 -N F0009 8.55687813E-04 1.40517199E-03 7.01561916E-04 MATCH -A D0009 2.62163700E-03 4.31409630E-04 4.58494556E-03 -N D0009 2.62144747E-03 4.31394673E-04 4.58447527E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_3b.out.y b/tests/elec_3b.out.y deleted file mode 100644 index 2f18e9f6..00000000 --- a/tests/elec_3b.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:11 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec -special_terms elec -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00235928 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0054647581 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0031054751 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0023592831 - - - REFERENCE ENERGY 0.0023592829 - COMPUTED ENERGY 0.0023592831 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.25462951E-03 -4.73513124E-04 -5.21182365E-04 -N F0001 1.25468767E-03 -4.73414804E-04 -5.21200026E-04 MATCH -A D0001 -7.14362158E-04 -6.33265241E-03 -2.29026156E-03 -N D0001 -7.14167482E-04 -6.33266144E-03 -2.29031382E-03 MATCH -A F0002 -1.02414876E-03 -1.16082371E-03 1.83234914E-03 -N F0002 -1.02405201E-03 -1.16085185E-03 1.83228821E-03 MATCH -A D0002 -4.58247063E-03 -5.39799523E-03 4.72541441E-03 -N D0002 -4.58168095E-03 -5.39771114E-03 4.72470221E-03 MATCH -A F0003 1.31400047E-03 1.75675566E-03 1.30951613E-03 -N F0003 1.31377869E-03 1.75658079E-03 1.30940342E-03 MATCH -A D0003 -1.62107956E-03 6.04001694E-04 1.51954081E-03 -N D0003 -1.62120896E-03 6.03877844E-04 1.51936651E-03 MATCH -A F0004 -3.59660704E-03 1.30554032E-03 4.73988538E-04 -N F0004 -3.59666667E-03 1.30544551E-03 4.74011580E-04 MATCH -A D0004 -3.82122626E-03 2.21945565E-03 -1.94043531E-03 -N D0004 -3.82114171E-03 2.21906508E-03 -1.94006765E-03 MATCH -A F0005 -1.61562281E-03 3.36945098E-03 -1.38226345E-03 -N F0005 -1.61559621E-03 3.36937505E-03 -1.38221432E-03 MATCH -A D0005 -4.32900803E-03 1.26323298E-02 -3.22874777E-03 -N D0005 -4.32838354E-03 1.26313816E-02 -3.22786146E-03 MATCH -A F0006 -3.28237955E-04 -3.77751194E-03 -2.58872032E-03 -N F0006 -3.28172032E-04 -3.77725650E-03 -2.58859713E-03 MATCH -A D0006 1.09114591E-02 -3.06049689E-03 8.80310597E-03 -N D0006 1.09109299E-02 -3.06009230E-03 8.80247768E-03 MATCH -A F0007 6.33860426E-04 2.26040472E-05 -1.11200088E-03 -N F0007 6.33861735E-04 2.26026420E-05 -1.11200519E-03 MATCH -A D0007 -1.33942284E-03 -2.89123671E-04 -2.58154256E-03 -N D0007 -1.33929528E-03 -2.89101852E-04 -2.58142601E-03 MATCH -A F0008 2.50646910E-03 -2.44764916E-03 1.28675468E-03 -N F0008 2.50647102E-03 -2.44765283E-03 1.28675154E-03 MATCH -A D0008 2.64862799E-04 -3.09436859E-03 9.78387754E-04 -N D0008 2.65651921E-04 -3.09456090E-03 9.77990232E-04 MATCH -A F0009 8.55657064E-04 1.40514693E-03 7.01558524E-04 -N F0009 8.55687813E-04 1.40517199E-03 7.01561916E-04 MATCH -A D0009 2.62163700E-03 4.31409630E-04 4.58494556E-03 -N D0009 2.62144747E-03 4.31394673E-04 4.58447527E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/elec_test.out.x b/tests/elec_test.out.x deleted file mode 100644 index b9c30c34..00000000 --- a/tests/elec_test.out.x +++ /dev/null @@ -1,141 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elec_test.out.y b/tests/elec_test.out.y deleted file mode 100644 index 10f26b6e..00000000 --- a/tests/elec_test.out.y +++ /dev/null @@ -1,141 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec -special_terms elec -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.00395315 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0039531505 - - - REFERENCE ENERGY -0.0039531505 - COMPUTED ENERGY -0.0039531505 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot.out.x b/tests/elpot.out.x deleted file mode 100644 index c8dda251..00000000 --- a/tests/elpot.out.x +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type elpot -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ELECTROSTATIC POTENTIAL JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001904661 - - -COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS - ATOM X Y Z ELPOT - -ELECTROSTATIC POTENTIAL ON FRAGMENT 0 - A01O1 -0.02665657 0.00654545 -0.05673948 0.00410508 - A02H2 0.57692576 0.59893787 0.35366788 0.00498873 - A03H3 -0.15386681 -0.70281891 0.54682855 0.00392831 - -ELECTROSTATIC POTENTIAL ON FRAGMENT 1 - A01N1 5.05508742 0.01629557 0.02629110 0.00331112 - A02H2 5.12838186 -0.86701660 -0.43473345 0.00195971 - A03H3 4.76846525 0.69484778 -0.64866870 0.00252589 - A04H4 4.33774920 -0.05424749 0.71810440 0.00606677 - -ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot.out.y b/tests/elpot.out.y deleted file mode 100644 index bdc9c22b..00000000 --- a/tests/elpot.out.y +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 - -SIMULATION SETTINGS - -run_type elpot -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ELECTROSTATIC POTENTIAL JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0001007275 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001904661 - - -COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS - ATOM X Y Z ELPOT - -ELECTROSTATIC POTENTIAL ON FRAGMENT 0 - A01O1 -0.02665657 0.00654545 -0.05673948 0.00410508 - A02H2 0.57692576 0.59893787 0.35366788 0.00498873 - A03H3 -0.15386681 -0.70281891 0.54682855 0.00392831 - -ELECTROSTATIC POTENTIAL ON FRAGMENT 1 - A01N1 5.05508742 0.01629557 0.02629110 0.00331112 - A02H2 5.12838186 -0.86701660 -0.43473345 0.00195971 - A03H3 4.76846525 0.69484778 -0.64866870 0.00252589 - A04H4 4.33774920 -0.05424749 0.71810440 0.00606677 - -ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot_frag.out.x b/tests/elpot_frag.out.x deleted file mode 100644 index 971b336d..00000000 --- a/tests/elpot_frag.out.x +++ /dev/null @@ -1,95 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type frag_elpot -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - -=============FRAG-ELECTROSTATIC POTENTIAL JOB====================== - - -COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS - ATOM X Y Z ELPOT - -ELECTROSTATIC POTENTIAL ON FRAGMENT 0 - A01O1 -0.02665657 0.00654545 -0.05673948 0.00415444 - A02H2 0.57692576 0.59893787 0.35366788 0.00506196 - A03H3 -0.15386681 -0.70281891 0.54682855 0.00398025 - -============FRAG-ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY=========== - -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/elpot_frag.out.y b/tests/elpot_frag.out.y deleted file mode 100644 index 442e0c8c..00000000 --- a/tests/elpot_frag.out.y +++ /dev/null @@ -1,95 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:12 2025 - -SIMULATION SETTINGS - -run_type frag_elpot -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - -=============FRAG-ELECTROSTATIC POTENTIAL JOB====================== - - -COORDINATES IN ANGSTROMS, ELECTROSTATIC POTENTIAL IN ATOMIC UNITS - ATOM X Y Z ELPOT - -ELECTROSTATIC POTENTIAL ON FRAGMENT 0 - A01O1 -0.02665657 0.00654545 -0.05673948 0.00415444 - A02H2 0.57692576 0.59893787 0.35366788 0.00506196 - A03H3 -0.15386681 -0.70281891 0.54682855 0.00398025 - -============FRAG-ELECTROSTATIC POTENTIAL JOB COMPLETED SUCCESSFULLY=========== - -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/grad_1.out.x b/tests/grad_1.out.x deleted file mode 100644 index 5ae9e73c..00000000 --- a/tests/grad_1.out.x +++ /dev/null @@ -1,155 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type grad -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY GRADIENT JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 -A01N1 0.000000 0.000000 4.936823 -A02H2 -0.827726 -0.431794 5.292603 -A03H3 0.039919 0.932729 5.292603 -A04H4 0.787807 -0.500935 5.292603 -A01O1 4.958590 5.047518 0.000000 -A02H2 4.761176 4.128442 0.000000 -A03H3 5.896028 5.117406 0.000000 -A01N1 0.000000 5.000000 4.936823 -A02H2 -0.932543 4.955954 5.292603 -A03H3 0.428126 5.829629 5.292603 -A04H4 0.504417 4.214417 5.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024000515 - POLARIZATION ENERGY -0.0001073022 - DISPERSION ENERGY -0.0008355477 - EXCHANGE REPULSION ENERGY 0.0001069498 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015641513 - - - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.24682390E-04 1.02932698E-05 7.85836080E-05 -TORQUE 1.25546044E-03 5.49502948E-06 2.45436104E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.44203282E-05 2.51652526E-04 -2.43125949E-05 -TORQUE 2.12008430E-04 3.59750638E-05 9.86634066E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.96520615E-04 8.98646330E-05 1.70364878E-04 -TORQUE -5.17911896E-04 -4.90177405E-04 -9.95813866E-04 - - GRADIENT ON FRAGMENT 4 (NH3_L) - -FORCE -2.23803253E-05 4.28137056E-04 -1.18499641E-04 -TORQUE 1.07823187E-03 2.89151920E-04 -1.17734507E-04 - - GRADIENT ON FRAGMENT 5 (H2O_L) - -FORCE 3.17321469E-05 -5.73041395E-04 -7.49680353E-05 -TORQUE -5.68780900E-04 -1.42659180E-04 1.22621408E-04 - - GRADIENT ON FRAGMENT 6 (NH3_L) - -FORCE -2.30932686E-05 -2.06906090E-04 -3.11682151E-05 -TORQUE 2.44491538E-05 -2.06188239E-04 -3.00637904E-04 - - -ENERGY GRADIENT JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/grad_1.out.y b/tests/grad_1.out.y deleted file mode 100644 index 3120fba5..00000000 --- a/tests/grad_1.out.y +++ /dev/null @@ -1,155 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 - -SIMULATION SETTINGS - -run_type grad -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY GRADIENT JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 -A01N1 0.000000 0.000000 4.936823 -A02H2 -0.827726 -0.431794 5.292603 -A03H3 0.039919 0.932729 5.292603 -A04H4 0.787807 -0.500935 5.292603 -A01O1 4.958590 5.047518 0.000000 -A02H2 4.761176 4.128442 0.000000 -A03H3 5.896028 5.117406 0.000000 -A01N1 0.000000 5.000000 4.936823 -A02H2 -0.932543 4.955954 5.292603 -A03H3 0.428126 5.829629 5.292603 -A04H4 0.504417 4.214417 5.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024000515 - POLARIZATION ENERGY -0.0001073022 - DISPERSION ENERGY -0.0008355477 - EXCHANGE REPULSION ENERGY 0.0001069498 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015641513 - - - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.24682390E-04 1.02932698E-05 7.85836080E-05 -TORQUE 1.25546044E-03 5.49502949E-06 2.45436104E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.44203282E-05 2.51652526E-04 -2.43125949E-05 -TORQUE 2.12008430E-04 3.59750638E-05 9.86634066E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.96520615E-04 8.98646330E-05 1.70364878E-04 -TORQUE -5.17911896E-04 -4.90177405E-04 -9.95813866E-04 - - GRADIENT ON FRAGMENT 4 (NH3_L) - -FORCE -2.23803253E-05 4.28137056E-04 -1.18499641E-04 -TORQUE 1.07823187E-03 2.89151920E-04 -1.17734507E-04 - - GRADIENT ON FRAGMENT 5 (H2O_L) - -FORCE 3.17321469E-05 -5.73041395E-04 -7.49680353E-05 -TORQUE -5.68780900E-04 -1.42659180E-04 1.22621408E-04 - - GRADIENT ON FRAGMENT 6 (NH3_L) - -FORCE -2.30932686E-05 -2.06906090E-04 -3.11682151E-05 -TORQUE 2.44491538E-05 -2.06188239E-04 -3.00637904E-04 - - -ENERGY GRADIENT JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/hess_1.out.x b/tests/hess_1.out.x deleted file mode 100644 index ba1e1249..00000000 --- a/tests/hess_1.out.x +++ /dev/null @@ -1,323 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type hess -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central true -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -HESSIAN JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 -0.717119 0.013446 3.999999 -A02O2 0.678634 -0.063043 3.999999 -A03H3 -1.094134 0.520396 4.883227 -A04H4 -1.094993 -0.998593 3.999952 -A05H5 -1.094156 0.520490 3.116837 -A06H6 1.051482 0.798141 4.000002 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0009462014 - POLARIZATION ENERGY -0.0000676499 - DISPERSION ENERGY -0.0006100378 - EXCHANGE REPULSION ENERGY 0.0001997833 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0014241058 - - - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.42381319E-04 -3.08435320E-04 -6.43409636E-04 -TORQUE 9.38456142E-04 1.19372786E-03 -8.48814524E-04 - - GRADIENT ON FRAGMENT 2 (CH3OH_L) - -FORCE -2.42381319E-04 3.08435320E-04 6.43409636E-04 -TORQUE 1.39297699E-03 6.38409378E-04 8.48814524E-04 - - -COMPUTING DISPLACEMENT 1 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 1 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 2 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 2 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 3 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 3 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 4 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 4 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 5 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 5 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 6 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 6 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 7 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 7 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 8 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 8 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 9 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 9 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 10 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 10 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 11 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 11 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 12 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 12 OF 12 (BACKWARD) - - - HESSIAN MATRIX - - 1 2 3 4 - - 1 6.99636586E-05 -8.70273082E-05 1.69471043E-04 5.78184095E-05 - 2 -8.70273082E-05 1.60360679E-04 -1.68983875E-04 1.85838320E-04 - 3 1.69471043E-04 -1.68983875E-04 -3.12407571E-04 -3.85762669E-04 - 4 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 - 5 4.06015876E-04 -2.46426903E-04 4.18106706E-04 4.60636316E-04 - 6 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 - 7 -6.99636585E-05 8.70273081E-05 -1.69471043E-04 -5.78184094E-05 - 8 8.70273082E-05 -1.60360679E-04 1.68983875E-04 -1.85838320E-04 - 9 -1.69471042E-04 1.68983875E-04 3.12407571E-04 3.85762669E-04 - 10 2.50614213E-04 5.65414084E-05 3.85762944E-04 -1.31032223E-03 - 11 2.51836380E-04 -3.22149244E-04 5.50727193E-04 -6.71735605E-04 - 12 2.50614213E-04 5.65414084E-05 3.85762944E-04 -1.31032223E-03 - - - 5 6 7 8 - - 1 4.06015876E-04 5.78184095E-05 -6.99636585E-05 8.70273082E-05 - 2 -2.46426903E-04 1.85838320E-04 8.70273081E-05 -1.60360679E-04 - 3 4.18106706E-04 -3.85762669E-04 -1.69471043E-04 1.68983875E-04 - 4 4.60636316E-04 1.31032312E-03 -5.78184094E-05 -1.85838320E-04 - 5 3.18932387E-04 -7.33047091E-04 -4.06015876E-04 2.46426903E-04 - 6 -7.33047091E-04 1.31032312E-03 -5.78184094E-05 -1.85838320E-04 - 7 -4.06015876E-04 -5.78184094E-05 6.99636585E-05 -8.70273081E-05 - 8 2.46426903E-04 -1.85838320E-04 -8.70273081E-05 1.60360679E-04 - 9 -4.18106706E-04 3.85762669E-04 1.69471042E-04 -1.68983875E-04 - 10 -4.60636684E-04 -1.31032223E-03 -2.50614213E-04 -5.65414084E-05 - 11 1.54353227E-03 -6.71735605E-04 -2.51836379E-04 3.22149244E-04 - 12 -4.60636684E-04 -1.31032223E-03 -2.50614213E-04 -5.65414084E-05 - - - 9 10 11 12 - - 1 -1.69471042E-04 2.50614213E-04 2.51836380E-04 2.50614213E-04 - 2 1.68983875E-04 5.65414084E-05 -3.22149244E-04 5.65414084E-05 - 3 3.12407571E-04 3.85762944E-04 5.50727193E-04 3.85762944E-04 - 4 3.85762669E-04 -1.31032223E-03 -6.71735605E-04 -1.31032223E-03 - 5 -4.18106706E-04 -4.60636684E-04 1.54353227E-03 -4.60636684E-04 - 6 3.85762669E-04 -1.31032223E-03 -6.71735605E-04 -1.31032223E-03 - 7 1.69471042E-04 -2.50614213E-04 -2.51836379E-04 -2.50614213E-04 - 8 -1.68983875E-04 -5.65414084E-05 3.22149244E-04 -5.65414084E-05 - 9 -3.12407571E-04 -3.85762944E-04 -5.50727193E-04 -3.85762944E-04 - 10 -3.85762944E-04 1.31032135E-03 6.71735300E-04 1.31032135E-03 - 11 -5.50727193E-04 6.71735300E-04 8.90565221E-04 3.33912504E-05 - 12 -3.85762944E-04 1.31032135E-03 3.33912504E-05 1.31032135E-03 - - - MASS-WEIGHTED HESSIAN MATRIX - - 1 2 3 4 - - 1 3.88459096E-06 -4.83201567E-06 9.40953766E-06 9.56773774E-06 - 2 -4.83201567E-06 8.90370311E-06 -9.38248867E-06 3.07523560E-05 - 3 9.40953766E-06 -9.38248867E-06 -1.73457999E-05 -6.38356551E-05 - 4 9.56773774E-06 3.07523560E-05 -6.38356551E-05 6.46237066E-04 - 5 4.73782280E-05 -2.87556982E-05 4.87891140E-05 1.60200663E-04 - 6 5.51382558E-06 1.77223845E-05 -3.67880765E-05 3.72422255E-04 - 7 -2.91310494E-06 3.62359097E-06 -7.05633384E-06 -7.17497012E-06 - 8 3.62359097E-06 -6.67700198E-06 7.03604945E-06 -2.30615890E-05 - 9 -7.05633384E-06 7.03604945E-06 1.30078394E-05 4.78711824E-05 - 10 1.59657135E-05 3.60204601E-06 2.45755440E-05 -2.48788947E-04 - 11 7.04896440E-06 -9.01703939E-06 1.54149944E-05 -5.60370877E-05 - 12 6.89649883E-06 1.55592834E-06 1.06155739E-05 -1.07466083E-04 - - - 5 6 7 8 - - 1 4.73782280E-05 5.51382558E-06 -2.91310494E-06 3.62359097E-06 - 2 -2.87556982E-05 1.77223845E-05 3.62359097E-06 -6.67700198E-06 - 3 4.87891140E-05 -3.67880765E-05 -7.05633384E-06 7.03604945E-06 - 4 1.60200663E-04 3.72422255E-04 -7.17497012E-06 -2.30615890E-05 - 5 7.82163302E-05 -1.46920289E-04 -3.55295452E-05 2.15642695E-05 - 6 -1.46920289E-04 2.14624545E-04 -4.13488903E-06 -1.32902451E-05 - 7 -3.55295452E-05 -4.13488903E-06 2.18457502E-06 -2.71737768E-06 - 8 2.15642695E-05 -1.32902451E-05 -2.71737768E-06 5.00717004E-06 - 9 -3.65875868E-05 2.75878538E-05 5.29163590E-06 -5.27642437E-06 - 10 -6.16742916E-05 -1.43375467E-04 -1.19728948E-05 -2.70122083E-06 - 11 9.07999434E-05 -3.22938124E-05 -5.28610945E-06 6.76199432E-06 - 12 -2.66406309E-05 -6.19320107E-05 -5.17177356E-06 -1.16681076E-06 - - - 9 10 11 12 - - 1 -7.05633384E-06 1.59657135E-05 7.04896440E-06 6.89649883E-06 - 2 7.03604945E-06 3.60204601E-06 -9.01703939E-06 1.55592834E-06 - 3 1.30078394E-05 2.45755440E-05 1.54149944E-05 1.06155739E-05 - 4 4.78711824E-05 -2.48788947E-04 -5.60370877E-05 -1.07466083E-04 - 5 -3.65875868E-05 -6.16742916E-05 9.07999434E-05 -2.66406309E-05 - 6 2.75878538E-05 -1.43375467E-04 -3.22938124E-05 -6.19320107E-05 - 7 5.29163590E-06 -1.19728948E-05 -5.28610945E-06 -5.17177356E-06 - 8 -5.27642437E-06 -2.70122083E-06 6.76199432E-06 -1.16681076E-06 - 9 -9.75474683E-06 -1.84295179E-05 -1.15599034E-05 -7.96075598E-06 - 10 -1.84295179E-05 9.57790004E-05 2.15732150E-05 4.13723925E-05 - 11 -1.15599034E-05 2.15732150E-05 1.25662775E-05 4.63222577E-07 - 12 -7.96075598E-06 4.13723925E-05 4.63222577E-07 1.78710871E-05 - - - NORMAL MODE ANALYSIS - - MODE 1 FREQUENCY -75.290 cm-1 - - 1 1.30047209E-01 -5.94364628E-02 1.68516720E-01 3.42781867E-01 - 5 -6.56497169E-01 -5.34610210E-01 -9.75240817E-02 4.45721712E-02 - 9 -1.26372865E-01 -1.43891155E-01 2.56966201E-01 -5.15471472E-02 - - MODE 2 FREQUENCY -34.127 cm-1 - - 1 2.74011777E-01 -3.82069010E-02 -7.17013203E-01 -6.94533919E-02 - 5 -1.80339760E-02 -1.37916441E-01 -2.05484971E-01 2.86518486E-02 - 9 5.37697463E-01 -1.43204760E-01 1.78415710E-01 -2.60109509E-02 - - MODE 3 FREQUENCY -28.294 cm-1 - - 1 3.81728456E-01 3.46185890E-01 1.83490659E-01 -2.94317224E-01 - 5 2.46208100E-02 2.48217394E-02 -2.86263101E-01 -2.59609271E-01 - 9 -1.37602015E-01 -5.49197641E-01 -2.25947725E-01 -3.03276585E-01 - - MODE 4 FREQUENCY -13.200 cm-1 - - 1 -1.20575106E-01 2.61975712E-01 4.71352839E-02 -9.75025396E-02 - 5 6.33251848E-03 1.73566452E-01 9.04208288E-02 -1.96458971E-01 - 9 -3.53473587E-02 -3.59574373E-01 5.70149517E-01 6.10369384E-01 - - MODE 5 FREQUENCY -0.000 cm-1 - - 1 -3.08325910E-01 -3.01164339E-03 -5.14657710E-01 1.52915829E-11 - 5 9.33812387E-17 1.18182832E-11 -4.11148952E-01 -4.01599050E-03 - 9 -6.86289965E-01 2.20767346E-10 -5.33136632E-16 -5.33831592E-10 - - MODE 6 FREQUENCY 0.000 cm-1 - - 1 -5.14662780E-01 -4.83356118E-04 3.08331776E-01 4.90385521E-12 - 5 -9.84114790E-18 -2.18610549E-11 -6.86296726E-01 -6.44549590E-04 - 9 4.11156774E-01 6.83037737E-12 1.51806702E-17 -1.10845106E-10 - - MODE 7 FREQUENCY 0.000 cm-1 - - 1 -1.96239291E-03 5.99947657E-01 -2.33508933E-03 -4.10867982E-13 - 5 -1.42438490E-16 5.93469966E-13 -2.61682772E-03 8.00023100E-01 - 9 -3.11381398E-03 -3.69134284E-13 1.19131511E-16 -7.06178845E-13 - - MODE 8 FREQUENCY 12.728 cm-1 - - 1 -2.09719650E-01 3.24417595E-01 -3.64747396E-02 -3.78487868E-02 - 5 -2.46776810E-03 7.44826284E-02 1.57271475E-01 -2.43284945E-01 - 9 2.73528787E-02 2.41000089E-01 5.23681093E-01 -6.52273878E-01 - - MODE 9 FREQUENCY 25.488 cm-1 - - 1 -3.09335042E-01 4.82697043E-01 -1.72501773E-01 1.92701779E-01 - 5 5.77962449E-02 -4.51378739E-01 2.31974344E-01 -3.61980748E-01 - 9 1.29361308E-01 1.32080748E-02 -4.14237043E-01 1.54913200E-01 - - MODE 10 FREQUENCY 29.364 cm-1 - - 1 4.80196169E-01 3.09951075E-01 6.33004340E-02 1.95992906E-01 - 5 -6.59592944E-04 1.17785384E-01 -3.60105310E-01 -2.32436315E-01 - 9 -4.74698131E-02 6.05460336E-01 3.87683659E-02 2.51011775E-01 - - MODE 11 FREQUENCY 88.119 cm-1 - - 1 -1.32296440E-01 1.06225237E-01 -1.45623020E-01 -2.06299076E-01 - 5 -7.47011087E-01 4.89289385E-01 9.92108094E-02 -7.96596773E-02 - 9 1.09204584E-01 7.43211805E-02 -2.73410927E-01 4.03428818E-02 - - MODE 12 FREQUENCY 162.268 cm-1 - - 1 -6.52648835E-03 -3.14391275E-02 7.31905192E-02 -8.13638992E-01 - 5 -8.16545265E-02 -4.49290129E-01 4.89429791E-03 2.35766078E-02 - 9 -5.48865158E-02 3.12273278E-01 6.26308436E-02 1.34331973E-01 - -HESSIAN JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/hess_1.out.y b/tests/hess_1.out.y deleted file mode 100644 index cc524859..00000000 --- a/tests/hess_1.out.y +++ /dev/null @@ -1,323 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 - -SIMULATION SETTINGS - -run_type hess -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central true -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -HESSIAN JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 -0.717119 0.013446 3.999999 -A02O2 0.678634 -0.063043 3.999999 -A03H3 -1.094134 0.520396 4.883227 -A04H4 -1.094993 -0.998593 3.999952 -A05H5 -1.094156 0.520490 3.116837 -A06H6 1.051482 0.798141 4.000002 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0009462014 - POLARIZATION ENERGY -0.0000676499 - DISPERSION ENERGY -0.0006100378 - EXCHANGE REPULSION ENERGY 0.0001997833 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0014241058 - - - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.42381319E-04 -3.08435320E-04 -6.43409636E-04 -TORQUE 9.38456142E-04 1.19372786E-03 -8.48814524E-04 - - GRADIENT ON FRAGMENT 2 (CH3OH_L) - -FORCE -2.42381319E-04 3.08435320E-04 6.43409636E-04 -TORQUE 1.39297699E-03 6.38409378E-04 8.48814524E-04 - - -COMPUTING DISPLACEMENT 1 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 1 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 2 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 2 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 3 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 3 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 4 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 4 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 5 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 5 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 6 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 6 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 7 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 7 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 8 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 8 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 9 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 9 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 10 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 10 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 11 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 11 OF 12 (BACKWARD) -COMPUTING DISPLACEMENT 12 OF 12 (FORWARD) -COMPUTING DISPLACEMENT 12 OF 12 (BACKWARD) - - - HESSIAN MATRIX - - 1 2 3 4 - - 1 6.99636583E-05 -8.70273081E-05 1.69471043E-04 5.78184095E-05 - 2 -8.70273081E-05 1.60360679E-04 -1.68983875E-04 1.85838320E-04 - 3 1.69471043E-04 -1.68983875E-04 -3.12407571E-04 -3.85762669E-04 - 4 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 - 5 4.06015876E-04 -2.46426903E-04 4.18106706E-04 4.60636316E-04 - 6 5.78184095E-05 1.85838320E-04 -3.85762669E-04 1.31032312E-03 - 7 -6.99636583E-05 8.70273081E-05 -1.69471043E-04 -5.78184095E-05 - 8 8.70273081E-05 -1.60360679E-04 1.68983875E-04 -1.85838320E-04 - 9 -1.69471043E-04 1.68983875E-04 3.12407571E-04 3.85762669E-04 - 10 2.50614213E-04 5.65414084E-05 3.85762944E-04 -1.31032223E-03 - 11 2.51836379E-04 -3.22149244E-04 5.50727193E-04 -6.71735605E-04 - 12 2.50614213E-04 5.65414084E-05 3.85762944E-04 -1.31032223E-03 - - - 5 6 7 8 - - 1 4.06015876E-04 5.78184095E-05 -6.99636583E-05 8.70273081E-05 - 2 -2.46426903E-04 1.85838320E-04 8.70273081E-05 -1.60360679E-04 - 3 4.18106706E-04 -3.85762669E-04 -1.69471043E-04 1.68983875E-04 - 4 4.60636316E-04 1.31032312E-03 -5.78184095E-05 -1.85838320E-04 - 5 3.18932387E-04 -7.33047091E-04 -4.06015876E-04 2.46426903E-04 - 6 -7.33047091E-04 1.31032312E-03 -5.78184095E-05 -1.85838320E-04 - 7 -4.06015876E-04 -5.78184095E-05 6.99636583E-05 -8.70273081E-05 - 8 2.46426903E-04 -1.85838320E-04 -8.70273081E-05 1.60360679E-04 - 9 -4.18106706E-04 3.85762669E-04 1.69471043E-04 -1.68983875E-04 - 10 -4.60636684E-04 -1.31032223E-03 -2.50614213E-04 -5.65414084E-05 - 11 1.54353227E-03 -6.71735605E-04 -2.51836379E-04 3.22149244E-04 - 12 -4.60636684E-04 -1.31032223E-03 -2.50614213E-04 -5.65414084E-05 - - - 9 10 11 12 - - 1 -1.69471043E-04 2.50614213E-04 2.51836379E-04 2.50614213E-04 - 2 1.68983875E-04 5.65414084E-05 -3.22149244E-04 5.65414084E-05 - 3 3.12407571E-04 3.85762944E-04 5.50727193E-04 3.85762944E-04 - 4 3.85762669E-04 -1.31032223E-03 -6.71735605E-04 -1.31032223E-03 - 5 -4.18106706E-04 -4.60636684E-04 1.54353227E-03 -4.60636684E-04 - 6 3.85762669E-04 -1.31032223E-03 -6.71735605E-04 -1.31032223E-03 - 7 1.69471043E-04 -2.50614213E-04 -2.51836379E-04 -2.50614213E-04 - 8 -1.68983875E-04 -5.65414084E-05 3.22149244E-04 -5.65414084E-05 - 9 -3.12407571E-04 -3.85762944E-04 -5.50727193E-04 -3.85762944E-04 - 10 -3.85762944E-04 1.31032135E-03 6.71735300E-04 1.31032135E-03 - 11 -5.50727193E-04 6.71735300E-04 8.90565221E-04 3.33912504E-05 - 12 -3.85762944E-04 1.31032135E-03 3.33912504E-05 1.31032135E-03 - - - MASS-WEIGHTED HESSIAN MATRIX - - 1 2 3 4 - - 1 3.88459095E-06 -4.83201567E-06 9.40953766E-06 9.56773774E-06 - 2 -4.83201567E-06 8.90370311E-06 -9.38248867E-06 3.07523560E-05 - 3 9.40953766E-06 -9.38248867E-06 -1.73457999E-05 -6.38356551E-05 - 4 9.56773774E-06 3.07523560E-05 -6.38356551E-05 6.46237066E-04 - 5 4.73782280E-05 -2.87556982E-05 4.87891140E-05 1.60200663E-04 - 6 5.51382559E-06 1.77223845E-05 -3.67880765E-05 3.72422255E-04 - 7 -2.91310493E-06 3.62359097E-06 -7.05633384E-06 -7.17497013E-06 - 8 3.62359097E-06 -6.67700198E-06 7.03604945E-06 -2.30615890E-05 - 9 -7.05633384E-06 7.03604945E-06 1.30078395E-05 4.78711824E-05 - 10 1.59657135E-05 3.60204601E-06 2.45755440E-05 -2.48788947E-04 - 11 7.04896438E-06 -9.01703939E-06 1.54149944E-05 -5.60370877E-05 - 12 6.89649883E-06 1.55592834E-06 1.06155739E-05 -1.07466083E-04 - - - 5 6 7 8 - - 1 4.73782280E-05 5.51382559E-06 -2.91310493E-06 3.62359097E-06 - 2 -2.87556982E-05 1.77223845E-05 3.62359097E-06 -6.67700198E-06 - 3 4.87891140E-05 -3.67880765E-05 -7.05633384E-06 7.03604945E-06 - 4 1.60200663E-04 3.72422255E-04 -7.17497013E-06 -2.30615890E-05 - 5 7.82163302E-05 -1.46920289E-04 -3.55295452E-05 2.15642695E-05 - 6 -1.46920289E-04 2.14624545E-04 -4.13488903E-06 -1.32902451E-05 - 7 -3.55295452E-05 -4.13488903E-06 2.18457502E-06 -2.71737768E-06 - 8 2.15642695E-05 -1.32902451E-05 -2.71737768E-06 5.00717004E-06 - 9 -3.65875868E-05 2.75878538E-05 5.29163590E-06 -5.27642437E-06 - 10 -6.16742916E-05 -1.43375467E-04 -1.19728948E-05 -2.70122083E-06 - 11 9.07999434E-05 -3.22938124E-05 -5.28610945E-06 6.76199432E-06 - 12 -2.66406309E-05 -6.19320107E-05 -5.17177356E-06 -1.16681076E-06 - - - 9 10 11 12 - - 1 -7.05633384E-06 1.59657135E-05 7.04896438E-06 6.89649883E-06 - 2 7.03604945E-06 3.60204601E-06 -9.01703939E-06 1.55592834E-06 - 3 1.30078395E-05 2.45755440E-05 1.54149944E-05 1.06155739E-05 - 4 4.78711824E-05 -2.48788947E-04 -5.60370877E-05 -1.07466083E-04 - 5 -3.65875868E-05 -6.16742916E-05 9.07999434E-05 -2.66406309E-05 - 6 2.75878538E-05 -1.43375467E-04 -3.22938124E-05 -6.19320107E-05 - 7 5.29163590E-06 -1.19728948E-05 -5.28610945E-06 -5.17177356E-06 - 8 -5.27642437E-06 -2.70122083E-06 6.76199432E-06 -1.16681076E-06 - 9 -9.75474684E-06 -1.84295179E-05 -1.15599034E-05 -7.96075598E-06 - 10 -1.84295179E-05 9.57790004E-05 2.15732150E-05 4.13723925E-05 - 11 -1.15599034E-05 2.15732150E-05 1.25662775E-05 4.63222577E-07 - 12 -7.96075598E-06 4.13723925E-05 4.63222577E-07 1.78710871E-05 - - - NORMAL MODE ANALYSIS - - MODE 1 FREQUENCY -75.290 cm-1 - - 1 1.30047209E-01 -5.94364628E-02 1.68516720E-01 3.42781867E-01 - 5 -6.56497169E-01 -5.34610210E-01 -9.75240817E-02 4.45721712E-02 - 9 -1.26372865E-01 -1.43891155E-01 2.56966201E-01 -5.15471472E-02 - - MODE 2 FREQUENCY -34.127 cm-1 - - 1 2.74011777E-01 -3.82069010E-02 -7.17013203E-01 -6.94533919E-02 - 5 -1.80339760E-02 -1.37916441E-01 -2.05484971E-01 2.86518486E-02 - 9 5.37697463E-01 -1.43204761E-01 1.78415710E-01 -2.60109510E-02 - - MODE 3 FREQUENCY -28.294 cm-1 - - 1 3.81728456E-01 3.46185890E-01 1.83490659E-01 -2.94317224E-01 - 5 2.46208100E-02 2.48217394E-02 -2.86263101E-01 -2.59609271E-01 - 9 -1.37602016E-01 -5.49197641E-01 -2.25947725E-01 -3.03276585E-01 - - MODE 4 FREQUENCY -13.200 cm-1 - - 1 1.20575105E-01 -2.61975712E-01 -4.71352841E-02 9.75025396E-02 - 5 -6.33251848E-03 -1.73566452E-01 -9.04208291E-02 1.96458971E-01 - 9 3.53473584E-02 3.59574373E-01 -5.70149517E-01 -6.10369384E-01 - - MODE 5 FREQUENCY -0.000 cm-1 - - 1 4.43001726E-01 3.64833442E-01 1.74907193E-01 6.06935065E-13 - 5 -1.20606747E-16 2.27253606E-12 5.90737558E-01 4.86501077E-01 - 9 2.33236672E-01 1.32928637E-11 6.31911932E-16 -2.87687667E-11 - - MODE 6 FREQUENCY 0.000 cm-1 - - 1 3.30788856E-01 -4.75941433E-01 1.54935408E-01 1.08014258E-12 - 5 1.55078309E-16 9.84563260E-13 4.41103024E-01 -6.34662268E-01 - 9 2.06604533E-01 1.16640194E-11 -3.98326792E-16 -2.38047572E-11 - - MODE 7 FREQUENCY 0.000 cm-1 - - 1 -2.32969310E-01 1.79668401E-02 5.52583920E-01 -4.98145122E-13 - 5 1.48692424E-17 -1.00159955E-12 -3.10661818E-01 2.39585687E-02 - 9 7.36864117E-01 -7.40294106E-12 9.54361222E-16 1.54865328E-11 - - MODE 8 FREQUENCY 12.728 cm-1 - - 1 2.09719650E-01 -3.24417595E-01 3.64747398E-02 3.78487868E-02 - 5 2.46776810E-03 -7.44826284E-02 -1.57271474E-01 2.43284945E-01 - 9 -2.73528785E-02 -2.41000089E-01 -5.23681093E-01 6.52273878E-01 - - MODE 9 FREQUENCY 25.488 cm-1 - - 1 -3.09335042E-01 4.82697043E-01 -1.72501773E-01 1.92701779E-01 - 5 5.77962449E-02 -4.51378739E-01 2.31974344E-01 -3.61980748E-01 - 9 1.29361308E-01 1.32080743E-02 -4.14237043E-01 1.54913200E-01 - - MODE 10 FREQUENCY 29.364 cm-1 - - 1 4.80196169E-01 3.09951075E-01 6.33004339E-02 1.95992906E-01 - 5 -6.59592867E-04 1.17785384E-01 -3.60105310E-01 -2.32436315E-01 - 9 -4.74698131E-02 6.05460336E-01 3.87683655E-02 2.51011775E-01 - - MODE 11 FREQUENCY 88.119 cm-1 - - 1 -1.32296440E-01 1.06225237E-01 -1.45623020E-01 -2.06299076E-01 - 5 -7.47011087E-01 4.89289385E-01 9.92108094E-02 -7.96596773E-02 - 9 1.09204584E-01 7.43211805E-02 -2.73410927E-01 4.03428818E-02 - - MODE 12 FREQUENCY 162.268 cm-1 - - 1 -6.52648836E-03 -3.14391275E-02 7.31905192E-02 -8.13638992E-01 - 5 -8.16545265E-02 -4.49290129E-01 4.89429793E-03 2.35766078E-02 - 9 -5.48865158E-02 3.12273278E-01 6.26308436E-02 1.34331973E-01 - -HESSIAN JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/lj_1.out.x b/tests/lj_1.out.x deleted file mode 100644 index 264352f3..00000000 --- a/tests/lj_1.out.x +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00534211 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0056201495 - LJ ENERGY 0.0002780347 - - TOTAL ENERGY -0.0053421148 - - - REFERENCE ENERGY -0.0053421148 - COMPUTED ENERGY -0.0053421148 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 8.45443985E-04 -1.88866531E-03 2.11929555E-03 -N F0001 8.45443413E-04 -1.88866178E-03 2.11929638E-03 MATCH -A D0001 -4.96976710E-03 -2.26586753E-03 7.80134035E-03 -N D0001 -4.96973823E-03 -2.26584879E-03 7.80142776E-03 MATCH -A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -N F0002 -8.45443413E-04 1.88866178E-03 -2.11929638E-03 MATCH -A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 -N D0002 1.76309134E-04 -1.90168475E-04 4.18507882E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/lj_1.out.y b/tests/lj_1.out.y deleted file mode 100644 index 49f44df9..00000000 --- a/tests/lj_1.out.y +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00534211 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0056201495 - LJ ENERGY 0.0002780347 - - TOTAL ENERGY -0.0053421148 - - - REFERENCE ENERGY -0.0053421148 - COMPUTED ENERGY -0.0053421148 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 8.45443985E-04 -1.88866531E-03 2.11929555E-03 -N F0001 8.45443413E-04 -1.88866178E-03 2.11929638E-03 MATCH -A D0001 -4.96976710E-03 -2.26586753E-03 7.80134035E-03 -N D0001 -4.96973823E-03 -2.26584879E-03 7.80142776E-03 MATCH -A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -N F0002 -8.45443413E-04 1.88866178E-03 -2.11929638E-03 MATCH -A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 -N D0002 1.76309134E-04 -1.90168475E-04 4.18507882E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/md_1.out.x b/tests/md_1.out.x deleted file mode 100644 index 4d01ad18..00000000 --- a/tests/md_1.out.x +++ /dev/null @@ -1,2380 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type md -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 0.5 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -MOLECULAR DYNAMICS JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01N1 0.000000 0.000000 4.936823 -A02H2 -0.466791 -0.808506 5.292603 -A03H3 -0.466791 0.808506 5.292603 -A04H4 0.933582 0.000000 5.292603 - - - RESTART DATA - -fragment H2O_L - 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -velocity - 0.000000e+00 0.000000e+00 5.831490e-04 0.000000e+00 0.000000e+00 0.000000e+00 - -fragment NH3_L - 0.000000e+00 0.000000e+00 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -velocity - 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-4.638511e-10 -4.274705e-09 - -fragment NH3_L - 3.456453e-09 -1.078542e-06 4.993253e+00 2.844873e-08 0.000000e+00 0.000000e+00 -velocity - 6.371235e-10 -1.982788e-07 -6.167052e-04 -2.201190e-06 -1.723567e-08 2.773282e-09 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0006111942 - POLARIZATION ENERGY -0.0000260164 - DISPERSION ENERGY -0.0001044932 - EXCHANGE REPULSION ENERGY 0.0000178337 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0004985183 - - - KINETIC ENERGY 0.0114820658 - INVARIANT 0.0119805841 - TEMPERATURE (K) 604.2916263964 - - - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -0.000000 0.063034 0.012730 -A02H2 -0.752652 -0.500162 0.012948 -A03H3 0.752652 -0.500162 0.012949 -A01N1 0.000000 -0.000010 4.923331 -A02H2 -0.466791 -0.808484 5.279185 -A03H3 -0.466792 0.808528 5.279038 -A04H4 0.933582 0.000022 5.279112 - - - RESTART DATA - -fragment H2O_L - -1.317677e-08 4.100734e-06 1.275449e-02 -1.767265e-07 0.000000e+00 0.000000e+00 -velocity - -1.214630e-09 3.769538e-07 5.828713e-04 -1.884252e-05 -9.331278e-10 -8.612431e-09 - -fragment NH3_L - 1.393829e-08 -4.337728e-06 4.986508e+00 1.146189e-07 0.000000e+00 0.000000e+00 -velocity - 1.284827e-09 -3.987390e-07 -6.165572e-04 -4.421412e-06 -3.471070e-08 5.587387e-09 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0006173625 - POLARIZATION ENERGY -0.0000264680 - DISPERSION ENERGY -0.0001062027 - EXCHANGE REPULSION ENERGY 0.0000187631 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0005034549 - - - KINETIC ENERGY 0.0114771298 - INVARIANT 0.0119805847 - TEMPERATURE (K) 604.0318491066 - - - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -0.000000 0.063039 0.019074 -A02H2 -0.752652 -0.500156 0.019567 -A03H3 0.752652 -0.500157 0.019567 -A01N1 0.000000 -0.000023 4.916588 -A02H2 -0.466792 -0.808456 5.272534 -A03H3 -0.466792 0.808556 5.272201 -A04H4 0.933582 0.000051 5.272370 - - - RESTART DATA - -fragment H2O_L - -2.983997e-08 9.266199e-06 1.912943e-02 -3.141543e+00 8.755637e-04 3.141543e+00 -velocity - -1.837523e-09 5.685767e-07 5.827293e-04 -2.838045e-05 -1.405437e-09 -1.301259e-08 - -fragment NH3_L - 3.156451e-08 -9.801721e-06 4.979765e+00 2.592756e-07 0.000000e+00 0.000000e+00 -velocity - 1.943719e-09 -6.014365e-07 -6.164069e-04 -6.661150e-06 -5.244030e-08 8.441858e-09 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0006232114 - POLARIZATION ENERGY -0.0000269230 - DISPERSION ENERGY -0.0001079445 - EXCHANGE REPULSION ENERGY 0.0000197340 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0005080779 - - - KINETIC ENERGY 0.0114725075 - INVARIANT 0.0119805854 - TEMPERATURE (K) 603.7885805931 - - - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - 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a/tests/md_1.out.y b/tests/md_1.out.y deleted file mode 100644 index 1035b64f..00000000 --- a/tests/md_1.out.y +++ /dev/null @@ -1,2380 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:13 2025 - -SIMULATION SETTINGS - -run_type md -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file 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- QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000201756 - - - KINETIC ENERGY 0.0120034228 - INVARIANT 0.0119832472 - TEMPERATURE (K) 631.7302142181 - - -MOLECULAR DYNAMICS JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_1.out.x b/tests/opt_1.out.x deleted file mode 100644 index a393a089..00000000 --- a/tests/opt_1.out.x +++ /dev/null @@ -1,907 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type opt -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -6.693900 -0.705300 0.203100 -A02H2 -7.486763 -0.206378 0.281332 -A03H3 -6.954530 -1.593217 0.037723 -A01O1 -3.044600 1.421700 0.199400 -A02H2 -3.803616 0.868273 0.235295 -A03H3 -3.356434 2.304969 0.278587 -A01O1 -1.944300 -2.076400 0.128700 -A02H2 -1.008603 -1.991043 0.158038 -A03H3 -2.291348 -1.368671 0.640903 -A01O1 -5.523500 -4.155400 0.271100 -A02H2 -5.481723 -4.842535 -0.369036 -A03H3 -4.691889 -3.717879 0.245170 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0111379933 - POLARIZATION ENERGY -0.0008465601 - DISPERSION ENERGY -0.0014846887 - EXCHANGE REPULSION ENERGY 0.0008105103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0126587318 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0021639922 - MAXIMUM GRADIENT 0.0051780586 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.614562 -0.694911 0.228654 -A02H2 -7.478590 -1.065221 0.228673 -A03H3 -6.015554 -1.419344 0.236559 -A01O1 -3.134928 1.299282 0.209796 -A02H2 -4.067468 1.180771 0.210132 -A03H3 -2.985545 2.227376 0.210167 -A01O1 -2.020724 -2.053066 0.138813 -A02H2 -1.116896 -2.307073 0.091391 -A03H3 -2.029831 -1.157110 0.423164 -A01O1 -5.516886 -4.046176 0.238379 -A02H2 -5.391649 -4.762530 -0.357295 -A03H3 -4.707016 -3.569148 0.253487 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0148491770 - POLARIZATION ENERGY -0.0012890366 - DISPERSION ENERGY -0.0018998803 - EXCHANGE REPULSION ENERGY 0.0016409577 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0163971362 - - - ENERGY CHANGE -0.0037384044 - RMS GRADIENT 0.0023551933 - MAXIMUM GRADIENT 0.0058092427 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.567060 -0.712667 0.233650 -A02H2 -7.425267 -1.096274 0.234105 -A03H3 -5.957365 -1.426754 0.278659 -A01O1 -3.162085 1.215655 0.222924 -A02H2 -4.099398 1.147746 0.200393 -A03H3 -2.962082 2.133876 0.199593 -A01O1 -2.093559 -2.032914 0.136716 -A02H2 -1.172865 -2.222253 0.124542 -A03H3 -2.171386 -1.100600 0.228415 -A01O1 -5.455987 -3.956431 0.234029 -A02H2 -5.595668 -4.697564 -0.327117 -A03H3 -4.541971 -3.745617 0.172340 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0182033217 - POLARIZATION ENERGY -0.0018270906 - DISPERSION ENERGY -0.0022825665 - EXCHANGE REPULSION ENERGY 0.0025684046 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0197445741 - - - ENERGY CHANGE -0.0033474380 - RMS GRADIENT 0.0019822632 - MAXIMUM GRADIENT 0.0037368627 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.388627 -0.802025 0.245420 -A02H2 -7.328294 -0.815629 0.222693 -A03H3 -6.113255 -1.693168 0.362499 -A01O1 -3.217214 0.938004 0.248138 -A02H2 -4.143527 0.788844 0.190076 -A03H3 -3.093425 1.867321 0.179430 -A01O1 -2.318493 -1.958446 0.133366 -A02H2 -1.418004 -1.690754 0.099677 -A03H3 -2.825379 -1.220777 -0.154010 -A01O1 -5.278865 -3.667607 0.226080 -A02H2 -5.814648 -4.261065 -0.268305 -A03H3 -4.387590 -3.923199 0.071238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0237636470 - POLARIZATION ENERGY -0.0036252971 - DISPERSION ENERGY -0.0044955451 - EXCHANGE REPULSION ENERGY 0.0091564158 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0227280733 - - - ENERGY CHANGE -0.0029834992 - RMS GRADIENT 0.0038330961 - MAXIMUM GRADIENT 0.0107240949 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.361222 -0.778803 0.242433 -A02H2 -7.273819 -1.004129 0.234039 -A03H3 -5.889839 -1.585452 0.346304 -A01O1 -3.255771 0.933342 0.243226 -A02H2 -4.187771 0.819892 0.196544 -A03H3 -3.098254 1.858570 0.190155 -A01O1 -2.322520 -1.986709 0.132612 -A02H2 -1.398412 -1.814814 0.120325 -A03H3 -2.745769 -1.177545 -0.090524 -A01O1 -5.299510 -3.659013 0.225587 -A02H2 -5.600165 -4.369507 -0.311516 -A03H3 -4.361547 -3.657843 0.163141 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0273018923 - POLARIZATION ENERGY -0.0041090667 - DISPERSION ENERGY -0.0045752169 - EXCHANGE REPULSION ENERGY 0.0096742384 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0263119376 - - - ENERGY CHANGE -0.0035838643 - RMS GRADIENT 0.0027293457 - MAXIMUM GRADIENT 0.0050110992 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.265482 -0.774142 0.235115 -A02H2 -7.199885 -0.876707 0.228350 -A03H3 -5.903917 -1.640603 0.281934 -A01O1 -3.336433 0.861973 0.233175 -A02H2 -4.266884 0.729424 0.214015 -A03H3 -3.200502 1.791853 0.210361 -A01O1 -2.387185 -2.017227 0.129444 -A02H2 -1.448769 -1.962008 0.130526 -A03H3 -2.704551 -1.136721 0.041905 -A01O1 -5.263150 -3.577822 0.233076 -A02H2 -5.242843 -4.314042 -0.351084 -A03H3 -4.378288 -3.267539 0.299543 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0335615812 - POLARIZATION ENERGY -0.0057115783 - DISPERSION ENERGY -0.0056312922 - EXCHANGE REPULSION ENERGY 0.0143466537 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0305577980 - - - ENERGY CHANGE -0.0042458604 - RMS GRADIENT 0.0034466892 - MAXIMUM GRADIENT 0.0061863349 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.126449 -0.769393 0.229639 -A02H2 -7.066441 -0.778623 0.227457 -A03H3 -5.852436 -1.668537 0.241056 -A01O1 -3.450976 0.713447 0.229688 -A02H2 -4.382366 0.586404 0.222842 -A03H3 -3.310023 1.642822 0.221400 -A01O1 -2.515936 -2.027433 0.128109 -A02H2 -1.578573 -2.098157 0.132917 -A03H3 -2.712371 -1.109822 0.072629 -A01O1 -5.165633 -3.431244 0.238015 -A02H2 -4.994010 -4.129251 -0.367795 -A03H3 -4.342396 -3.003656 0.390080 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0442389580 - POLARIZATION ENERGY -0.0093660990 - DISPERSION ENERGY -0.0084034666 - EXCHANGE REPULSION ENERGY 0.0280730361 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0339354875 - - - ENERGY CHANGE -0.0033776895 - RMS GRADIENT 0.0047402066 - MAXIMUM GRADIENT 0.0113906484 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.080746 -0.735578 0.218736 -A02H2 -7.007829 -0.580865 0.234767 -A03H3 -5.968297 -1.667037 0.160304 -A01O1 -3.506643 0.671972 0.222689 -A02H2 -4.422233 0.459197 0.232559 -A03H3 -3.452286 1.610339 0.236372 -A01O1 -2.554611 -2.048069 0.127967 -A02H2 -1.627861 -2.205414 0.120810 -A03H3 -2.664960 -1.116092 0.181970 -A01O1 -5.110378 -3.407286 0.250730 -A02H2 -4.878269 -4.054998 -0.389792 -A03H3 -4.321880 -2.935100 0.448181 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0478025984 - POLARIZATION ENERGY -0.0107342375 - DISPERSION ENERGY -0.0092529631 - EXCHANGE REPULSION ENERGY 0.0318995345 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0358902645 - - - ENERGY CHANGE -0.0019547770 - RMS GRADIENT 0.0028116247 - MAXIMUM GRADIENT 0.0086994057 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.086908 -0.719863 0.217130 -A02H2 -7.020731 -0.613135 0.233253 -A03H3 -5.926669 -1.643899 0.152681 -A01O1 -3.517272 0.655181 0.222974 -A02H2 -4.426773 0.417597 0.228993 -A03H3 -3.488550 1.594742 0.231668 -A01O1 -2.549118 -2.036848 0.129184 -A02H2 -1.631268 -2.239878 0.126999 -A03H3 -2.613262 -1.099101 0.143003 -A01O1 -5.098113 -3.403102 0.257878 -A02H2 -5.021475 -4.059216 -0.410939 -A03H3 -4.230216 -3.074498 0.407706 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0491277697 - POLARIZATION ENERGY -0.0114821375 - DISPERSION ENERGY -0.0093022992 - EXCHANGE REPULSION ENERGY 0.0328161106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0370960958 - - - ENERGY CHANGE -0.0012058313 - RMS GRADIENT 0.0010243739 - MAXIMUM GRADIENT 0.0022749593 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.094665 -0.710294 0.217622 -A02H2 -7.029359 -0.610990 0.230288 -A03H3 -5.926762 -1.633790 0.166264 -A01O1 -3.516753 0.652160 0.223413 -A02H2 -4.415158 0.375528 0.227562 -A03H3 -3.528659 1.592103 0.229780 -A01O1 -2.538276 -2.042242 0.130689 -A02H2 -1.606964 -2.170043 0.130678 -A03H3 -2.678400 -1.112705 0.130786 -A01O1 -5.094691 -3.402380 0.257639 -A02H2 -5.081880 -4.057157 -0.416733 -A03H3 -4.203288 -3.130108 0.379882 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492295244 - POLARIZATION ENERGY -0.0114824833 - DISPERSION ENERGY -0.0092241700 - EXCHANGE REPULSION ENERGY 0.0326976839 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0372384938 - - - ENERGY CHANGE -0.0001423980 - RMS GRADIENT 0.0010155477 - MAXIMUM GRADIENT 0.0022161876 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.101893 -0.694072 0.217848 -A02H2 -7.039684 -0.629645 0.226368 -A03H3 -5.899412 -1.611290 0.180623 -A01O1 -3.530521 0.658076 0.222630 -A02H2 -4.436019 0.405630 0.226850 -A03H3 -3.517224 1.598001 0.228863 -A01O1 -2.520608 -2.055174 0.132644 -A02H2 -1.591216 -2.196250 0.131135 -A03H3 -2.647447 -1.123809 0.144716 -A01O1 -5.093755 -3.409873 0.256151 -A02H2 -5.106599 -4.060486 -0.422239 -A03H3 -4.194906 -3.156505 0.363620 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0482698670 - POLARIZATION ENERGY -0.0111023397 - DISPERSION ENERGY -0.0089243066 - EXCHANGE REPULSION ENERGY 0.0308814068 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0374151064 - - - ENERGY CHANGE -0.0001766126 - RMS GRADIENT 0.0006311687 - MAXIMUM GRADIENT 0.0011922712 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.091243 -0.680419 0.218521 -A02H2 -7.029709 -0.626122 0.221231 -A03H3 -5.878611 -1.596015 0.206415 -A01O1 -3.561674 0.635510 0.222521 -A02H2 -4.478945 0.429910 0.226612 -A03H3 -3.500117 1.573515 0.228161 -A01O1 -2.517718 -2.072443 0.135601 -A02H2 -1.584820 -2.188092 0.134464 -A03H3 -2.669942 -1.144865 0.145721 -A01O1 -5.076698 -3.386588 0.252636 -A02H2 -5.108653 -4.029733 -0.432212 -A03H3 -4.172884 -3.146957 0.349441 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0498712777 - POLARIZATION ENERGY -0.0117773633 - DISPERSION ENERGY -0.0093227877 - EXCHANGE REPULSION ENERGY 0.0334441497 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0375272789 - - - ENERGY CHANGE -0.0001121725 - RMS GRADIENT 0.0004733014 - MAXIMUM GRADIENT 0.0012627877 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.117527 -0.678879 0.219564 -A02H2 -7.055584 -0.617888 0.217616 -A03H3 -5.911418 -1.596005 0.228120 -A01O1 -3.556869 0.641323 0.221888 -A02H2 -4.481597 0.472382 0.225419 -A03H3 -3.458048 1.576143 0.226485 -A01O1 -2.489641 -2.082346 0.138556 -A02H2 -1.552557 -2.156819 0.136785 -A03H3 -2.682536 -1.162523 0.158316 -A01O1 -5.081569 -3.387752 0.249203 -A02H2 -5.135865 -4.027778 -0.437160 -A03H3 -4.173497 -3.156913 0.325324 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0482367682 - POLARIZATION ENERGY -0.0111321722 - DISPERSION ENERGY -0.0088752670 - EXCHANGE REPULSION ENERGY 0.0306788938 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0375653137 - - - ENERGY CHANGE -0.0000380347 - RMS GRADIENT 0.0006187596 - MAXIMUM GRADIENT 0.0014592614 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.123220 -0.674295 0.219276 -A02H2 -7.062226 -0.630229 0.218138 -A03H3 -5.900597 -1.587579 0.224477 -A01O1 -3.557758 0.631099 0.221133 -A02H2 -4.477607 0.437358 0.225284 -A03H3 -3.484096 1.568231 0.226745 -A01O1 -2.487133 -2.083222 0.139368 -A02H2 -1.551102 -2.169902 0.136793 -A03H3 -2.668002 -1.161136 0.166179 -A01O1 -5.078040 -3.379402 0.249331 -A02H2 -5.126453 -4.015764 -0.440867 -A03H3 -4.172351 -3.139497 0.325804 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0487573167 - POLARIZATION ENERGY -0.0112958080 - DISPERSION ENERGY -0.0089691571 - EXCHANGE REPULSION ENERGY 0.0313873846 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0376348972 - - - ENERGY CHANGE -0.0000695835 - RMS GRADIENT 0.0002786210 - MAXIMUM GRADIENT 0.0006783737 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.131945 -0.672484 0.219480 -A02H2 -7.071099 -0.631723 0.218160 -A03H3 -5.906110 -1.584973 0.225554 -A01O1 -3.559608 0.616021 0.220449 -A02H2 -4.477774 0.414459 0.224880 -A03H3 -3.493920 1.553743 0.226515 -A01O1 -2.481575 -2.083585 0.140642 -A02H2 -1.546235 -2.177421 0.137773 -A03H3 -2.655379 -1.160200 0.169402 -A01O1 -5.072924 -3.365171 0.248918 -A02H2 -5.126829 -3.996226 -0.445732 -A03H3 -4.166667 -3.125740 0.319958 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492867130 - POLARIZATION ENERGY -0.0115199402 - DISPERSION ENERGY -0.0090916214 - EXCHANGE REPULSION ENERGY 0.0322249932 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0376732813 - - - ENERGY CHANGE -0.0000383841 - RMS GRADIENT 0.0002855581 - MAXIMUM GRADIENT 0.0005443397 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.157801 -0.667346 0.221578 -A02H2 -7.096805 -0.623291 0.219078 -A03H3 -5.935188 -1.580575 0.232998 -A01O1 -3.563208 0.586528 0.218883 -A02H2 -4.480785 0.382330 0.224448 -A03H3 -3.500193 1.524422 0.226539 -A01O1 -2.459458 -2.086258 0.142669 -A02H2 -1.525390 -2.191993 0.139417 -A03H3 -2.621483 -1.160803 0.173562 -A01O1 -5.065570 -3.338451 0.246816 -A02H2 -5.123987 -3.960930 -0.455168 -A03H3 -4.160410 -3.092340 0.308384 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0496697656 - POLARIZATION ENERGY -0.0116993206 - DISPERSION ENERGY -0.0091711791 - EXCHANGE REPULSION ENERGY 0.0328166352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377236301 - - - ENERGY CHANGE -0.0000503487 - RMS GRADIENT 0.0002322886 - MAXIMUM GRADIENT 0.0004747493 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.182590 -0.661701 0.230148 -A02H2 -7.121796 -0.622189 0.227773 -A03H3 -5.955560 -1.573847 0.241132 -A01O1 -3.568835 0.564244 0.217630 -A02H2 -4.488082 0.367777 0.225373 -A03H3 -3.497877 1.501543 0.228167 -A01O1 -2.433855 -2.090803 0.138719 -A02H2 -1.499539 -2.194381 0.138062 -A03H3 -2.598065 -1.165240 0.145155 -A01O1 -5.061499 -3.317192 0.243811 -A02H2 -5.115312 -3.944908 -0.453864 -A03H3 -4.156240 -3.073122 0.311713 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0495267891 - POLARIZATION ENERGY -0.0116395949 - DISPERSION ENERGY -0.0091292171 - EXCHANGE REPULSION ENERGY 0.0325457525 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377498486 - - - ENERGY CHANGE -0.0000262185 - RMS GRADIENT 0.0001721555 - MAXIMUM GRADIENT 0.0003670784 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.194589 -0.657982 0.236405 -A02H2 -7.133060 -0.603712 0.237921 -A03H3 -5.981910 -1.573622 0.229619 -A01O1 -3.572974 0.556627 0.213588 -A02H2 -4.492214 0.360229 0.223615 -A03H3 -3.501875 1.493875 0.227235 -A01O1 -2.423572 -2.095724 0.135076 -A02H2 -1.489834 -2.204372 0.133337 -A03H3 -2.582743 -1.169410 0.151855 -A01O1 -5.055510 -3.308461 0.244501 -A02H2 -5.102561 -3.938949 -0.451162 -A03H3 -4.150389 -3.067011 0.322810 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492833573 - POLARIZATION ENERGY -0.0115633518 - DISPERSION ENERGY -0.0090797076 - EXCHANGE REPULSION ENERGY 0.0321747867 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377516300 - - - ENERGY CHANGE -0.0000017815 - RMS GRADIENT 0.0002848249 - MAXIMUM GRADIENT 0.0006305853 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.191806 -0.658562 0.235911 -A02H2 -7.130756 -0.613306 0.235817 -A03H3 -5.970335 -1.572140 0.236340 -A01O1 -3.572545 0.559448 0.214208 -A02H2 -4.492764 0.367676 0.223987 -A03H3 -3.496741 1.496333 0.227423 -A01O1 -2.424577 -2.095861 0.135654 -A02H2 -1.489782 -2.195012 0.134245 -A03H3 -2.593161 -1.171172 0.149921 -A01O1 -5.057890 -3.310889 0.243712 -A02H2 -5.105412 -3.941760 -0.451571 -A03H3 -4.152902 -3.068424 0.320406 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0493004184 - POLARIZATION ENERGY -0.0115511080 - DISPERSION ENERGY -0.0090731744 - EXCHANGE REPULSION ENERGY 0.0321647284 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377599725 - - - ENERGY CHANGE -0.0000083425 - RMS GRADIENT 0.0000630938 - MAXIMUM GRADIENT 0.0001257909 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -6.191452 -0.658777 0.236947 -A02H2 -7.130494 -0.615486 0.236959 -A03H3 -5.968070 -1.571890 0.236893 -A01O1 -3.572640 0.559781 0.213598 -A02H2 -4.493090 0.369146 0.223890 -A03H3 -3.495661 1.496561 0.227482 -A01O1 -2.424612 -2.095794 0.135100 -A02H2 -1.489660 -2.193455 0.133625 -A03H3 -2.594668 -1.171387 0.150179 -A01O1 -5.058251 -3.311041 0.243628 -A02H2 -5.104814 -3.942580 -0.451113 -A03H3 -4.153227 -3.069251 0.322009 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0493014731 - POLARIZATION ENERGY -0.0115485887 - DISPERSION ENERGY -0.0090729957 - EXCHANGE REPULSION ENERGY 0.0321621146 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377609429 - - - ENERGY CHANGE -0.0000009704 - RMS GRADIENT 0.0000435368 - MAXIMUM GRADIENT 0.0000928939 - - - -OPTIMIZATION CONVERGED IN 19 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_1.out.y b/tests/opt_1.out.y deleted file mode 100644 index e5cd8d04..00000000 --- a/tests/opt_1.out.y +++ /dev/null @@ -1,907 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 - -SIMULATION SETTINGS - -run_type opt -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -6.693900 -0.705300 0.203100 -A02H2 -7.486763 -0.206378 0.281332 -A03H3 -6.954530 -1.593217 0.037723 -A01O1 -3.044600 1.421700 0.199400 -A02H2 -3.803616 0.868273 0.235295 -A03H3 -3.356434 2.304969 0.278587 -A01O1 -1.944300 -2.076400 0.128700 -A02H2 -1.008603 -1.991043 0.158038 -A03H3 -2.291348 -1.368671 0.640903 -A01O1 -5.523500 -4.155400 0.271100 -A02H2 -5.481723 -4.842535 -0.369036 -A03H3 -4.691889 -3.717879 0.245170 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0111379933 - POLARIZATION ENERGY -0.0008465601 - DISPERSION ENERGY -0.0014846887 - EXCHANGE REPULSION ENERGY 0.0008105103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0126587318 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0021639922 - MAXIMUM GRADIENT 0.0051780586 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.614562 -0.694911 0.228654 -A02H2 -7.478590 -1.065221 0.228673 -A03H3 -6.015554 -1.419344 0.236559 -A01O1 -3.134928 1.299282 0.209796 -A02H2 -4.067468 1.180771 0.210132 -A03H3 -2.985545 2.227376 0.210167 -A01O1 -2.020724 -2.053066 0.138813 -A02H2 -1.116896 -2.307073 0.091391 -A03H3 -2.029831 -1.157110 0.423164 -A01O1 -5.516886 -4.046176 0.238379 -A02H2 -5.391649 -4.762530 -0.357295 -A03H3 -4.707016 -3.569148 0.253487 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0148491770 - POLARIZATION ENERGY -0.0012890366 - DISPERSION ENERGY -0.0018998803 - EXCHANGE REPULSION ENERGY 0.0016409577 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0163971362 - - - ENERGY CHANGE -0.0037384044 - RMS GRADIENT 0.0023551933 - MAXIMUM GRADIENT 0.0058092427 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.567060 -0.712667 0.233650 -A02H2 -7.425267 -1.096274 0.234105 -A03H3 -5.957365 -1.426754 0.278659 -A01O1 -3.162085 1.215655 0.222924 -A02H2 -4.099398 1.147746 0.200393 -A03H3 -2.962082 2.133876 0.199593 -A01O1 -2.093559 -2.032914 0.136716 -A02H2 -1.172865 -2.222253 0.124542 -A03H3 -2.171386 -1.100600 0.228415 -A01O1 -5.455987 -3.956431 0.234029 -A02H2 -5.595668 -4.697564 -0.327117 -A03H3 -4.541971 -3.745617 0.172340 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0182033217 - POLARIZATION ENERGY -0.0018270906 - DISPERSION ENERGY -0.0022825665 - EXCHANGE REPULSION ENERGY 0.0025684046 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0197445741 - - - ENERGY CHANGE -0.0033474380 - RMS GRADIENT 0.0019822632 - MAXIMUM GRADIENT 0.0037368627 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.388627 -0.802025 0.245420 -A02H2 -7.328294 -0.815629 0.222693 -A03H3 -6.113255 -1.693168 0.362499 -A01O1 -3.217214 0.938004 0.248138 -A02H2 -4.143527 0.788844 0.190076 -A03H3 -3.093425 1.867321 0.179430 -A01O1 -2.318493 -1.958446 0.133366 -A02H2 -1.418004 -1.690754 0.099677 -A03H3 -2.825379 -1.220777 -0.154010 -A01O1 -5.278865 -3.667607 0.226080 -A02H2 -5.814648 -4.261065 -0.268305 -A03H3 -4.387590 -3.923199 0.071238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0237636470 - POLARIZATION ENERGY -0.0036252971 - DISPERSION ENERGY -0.0044955451 - EXCHANGE REPULSION ENERGY 0.0091564158 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0227280733 - - - ENERGY CHANGE -0.0029834992 - RMS GRADIENT 0.0038330961 - MAXIMUM GRADIENT 0.0107240949 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.361222 -0.778803 0.242433 -A02H2 -7.273819 -1.004129 0.234039 -A03H3 -5.889839 -1.585452 0.346304 -A01O1 -3.255771 0.933342 0.243226 -A02H2 -4.187771 0.819892 0.196544 -A03H3 -3.098254 1.858570 0.190155 -A01O1 -2.322520 -1.986709 0.132612 -A02H2 -1.398412 -1.814814 0.120325 -A03H3 -2.745769 -1.177545 -0.090524 -A01O1 -5.299510 -3.659013 0.225587 -A02H2 -5.600165 -4.369507 -0.311516 -A03H3 -4.361547 -3.657843 0.163141 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0273018923 - POLARIZATION ENERGY -0.0041090667 - DISPERSION ENERGY -0.0045752169 - EXCHANGE REPULSION ENERGY 0.0096742384 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0263119376 - - - ENERGY CHANGE -0.0035838643 - RMS GRADIENT 0.0027293457 - MAXIMUM GRADIENT 0.0050110992 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.265482 -0.774142 0.235115 -A02H2 -7.199885 -0.876707 0.228350 -A03H3 -5.903917 -1.640603 0.281934 -A01O1 -3.336433 0.861973 0.233175 -A02H2 -4.266884 0.729424 0.214015 -A03H3 -3.200502 1.791853 0.210361 -A01O1 -2.387185 -2.017227 0.129444 -A02H2 -1.448769 -1.962008 0.130526 -A03H3 -2.704551 -1.136721 0.041905 -A01O1 -5.263150 -3.577822 0.233076 -A02H2 -5.242843 -4.314042 -0.351084 -A03H3 -4.378288 -3.267539 0.299543 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0335615812 - POLARIZATION ENERGY -0.0057115783 - DISPERSION ENERGY -0.0056312922 - EXCHANGE REPULSION ENERGY 0.0143466537 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0305577980 - - - ENERGY CHANGE -0.0042458604 - RMS GRADIENT 0.0034466892 - MAXIMUM GRADIENT 0.0061863349 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.126449 -0.769393 0.229639 -A02H2 -7.066441 -0.778623 0.227457 -A03H3 -5.852436 -1.668537 0.241056 -A01O1 -3.450976 0.713447 0.229688 -A02H2 -4.382366 0.586404 0.222842 -A03H3 -3.310023 1.642822 0.221400 -A01O1 -2.515936 -2.027433 0.128109 -A02H2 -1.578573 -2.098157 0.132917 -A03H3 -2.712371 -1.109822 0.072629 -A01O1 -5.165633 -3.431244 0.238015 -A02H2 -4.994010 -4.129251 -0.367795 -A03H3 -4.342396 -3.003656 0.390080 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0442389580 - POLARIZATION ENERGY -0.0093660990 - DISPERSION ENERGY -0.0084034666 - EXCHANGE REPULSION ENERGY 0.0280730361 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0339354875 - - - ENERGY CHANGE -0.0033776895 - RMS GRADIENT 0.0047402066 - MAXIMUM GRADIENT 0.0113906484 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.080746 -0.735578 0.218736 -A02H2 -7.007829 -0.580865 0.234767 -A03H3 -5.968297 -1.667037 0.160304 -A01O1 -3.506643 0.671972 0.222689 -A02H2 -4.422233 0.459197 0.232559 -A03H3 -3.452286 1.610339 0.236372 -A01O1 -2.554611 -2.048069 0.127967 -A02H2 -1.627861 -2.205414 0.120810 -A03H3 -2.664960 -1.116092 0.181970 -A01O1 -5.110378 -3.407286 0.250730 -A02H2 -4.878269 -4.054998 -0.389792 -A03H3 -4.321880 -2.935100 0.448181 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0478025984 - POLARIZATION ENERGY -0.0107342375 - DISPERSION ENERGY -0.0092529631 - EXCHANGE REPULSION ENERGY 0.0318995345 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0358902645 - - - ENERGY CHANGE -0.0019547770 - RMS GRADIENT 0.0028116247 - MAXIMUM GRADIENT 0.0086994057 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.086908 -0.719863 0.217130 -A02H2 -7.020731 -0.613135 0.233253 -A03H3 -5.926669 -1.643899 0.152681 -A01O1 -3.517272 0.655181 0.222974 -A02H2 -4.426773 0.417597 0.228993 -A03H3 -3.488550 1.594742 0.231668 -A01O1 -2.549118 -2.036848 0.129184 -A02H2 -1.631268 -2.239878 0.126999 -A03H3 -2.613262 -1.099101 0.143003 -A01O1 -5.098113 -3.403102 0.257878 -A02H2 -5.021475 -4.059216 -0.410939 -A03H3 -4.230216 -3.074498 0.407706 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0491277697 - POLARIZATION ENERGY -0.0114821375 - DISPERSION ENERGY -0.0093022992 - EXCHANGE REPULSION ENERGY 0.0328161106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0370960958 - - - ENERGY CHANGE -0.0012058313 - RMS GRADIENT 0.0010243739 - MAXIMUM GRADIENT 0.0022749593 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.094665 -0.710294 0.217622 -A02H2 -7.029359 -0.610990 0.230288 -A03H3 -5.926762 -1.633790 0.166264 -A01O1 -3.516753 0.652160 0.223413 -A02H2 -4.415158 0.375528 0.227562 -A03H3 -3.528659 1.592103 0.229780 -A01O1 -2.538276 -2.042242 0.130689 -A02H2 -1.606964 -2.170043 0.130678 -A03H3 -2.678400 -1.112705 0.130786 -A01O1 -5.094691 -3.402380 0.257639 -A02H2 -5.081880 -4.057157 -0.416733 -A03H3 -4.203288 -3.130108 0.379882 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492295244 - POLARIZATION ENERGY -0.0114824833 - DISPERSION ENERGY -0.0092241700 - EXCHANGE REPULSION ENERGY 0.0326976839 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0372384938 - - - ENERGY CHANGE -0.0001423980 - RMS GRADIENT 0.0010155477 - MAXIMUM GRADIENT 0.0022161876 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.101893 -0.694072 0.217848 -A02H2 -7.039684 -0.629645 0.226368 -A03H3 -5.899412 -1.611290 0.180623 -A01O1 -3.530521 0.658076 0.222630 -A02H2 -4.436019 0.405630 0.226850 -A03H3 -3.517224 1.598001 0.228863 -A01O1 -2.520608 -2.055174 0.132644 -A02H2 -1.591216 -2.196250 0.131135 -A03H3 -2.647447 -1.123809 0.144716 -A01O1 -5.093755 -3.409873 0.256151 -A02H2 -5.106599 -4.060486 -0.422239 -A03H3 -4.194906 -3.156505 0.363620 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0482698670 - POLARIZATION ENERGY -0.0111023397 - DISPERSION ENERGY -0.0089243066 - EXCHANGE REPULSION ENERGY 0.0308814068 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0374151064 - - - ENERGY CHANGE -0.0001766126 - RMS GRADIENT 0.0006311687 - MAXIMUM GRADIENT 0.0011922712 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.091243 -0.680419 0.218521 -A02H2 -7.029709 -0.626122 0.221231 -A03H3 -5.878611 -1.596015 0.206415 -A01O1 -3.561674 0.635510 0.222521 -A02H2 -4.478945 0.429910 0.226612 -A03H3 -3.500117 1.573515 0.228161 -A01O1 -2.517718 -2.072443 0.135601 -A02H2 -1.584820 -2.188092 0.134464 -A03H3 -2.669942 -1.144865 0.145721 -A01O1 -5.076698 -3.386588 0.252636 -A02H2 -5.108653 -4.029733 -0.432212 -A03H3 -4.172884 -3.146957 0.349441 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0498712777 - POLARIZATION ENERGY -0.0117773633 - DISPERSION ENERGY -0.0093227877 - EXCHANGE REPULSION ENERGY 0.0334441497 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0375272789 - - - ENERGY CHANGE -0.0001121725 - RMS GRADIENT 0.0004733014 - MAXIMUM GRADIENT 0.0012627877 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.117527 -0.678879 0.219564 -A02H2 -7.055584 -0.617888 0.217616 -A03H3 -5.911418 -1.596005 0.228120 -A01O1 -3.556869 0.641323 0.221888 -A02H2 -4.481597 0.472382 0.225419 -A03H3 -3.458048 1.576143 0.226485 -A01O1 -2.489641 -2.082346 0.138556 -A02H2 -1.552557 -2.156819 0.136785 -A03H3 -2.682536 -1.162523 0.158316 -A01O1 -5.081569 -3.387752 0.249203 -A02H2 -5.135865 -4.027778 -0.437160 -A03H3 -4.173497 -3.156913 0.325324 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0482367682 - POLARIZATION ENERGY -0.0111321722 - DISPERSION ENERGY -0.0088752670 - EXCHANGE REPULSION ENERGY 0.0306788938 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0375653137 - - - ENERGY CHANGE -0.0000380347 - RMS GRADIENT 0.0006187596 - MAXIMUM GRADIENT 0.0014592614 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.123220 -0.674295 0.219276 -A02H2 -7.062226 -0.630229 0.218138 -A03H3 -5.900597 -1.587579 0.224477 -A01O1 -3.557758 0.631099 0.221133 -A02H2 -4.477607 0.437358 0.225284 -A03H3 -3.484096 1.568231 0.226745 -A01O1 -2.487133 -2.083222 0.139368 -A02H2 -1.551102 -2.169902 0.136793 -A03H3 -2.668002 -1.161136 0.166179 -A01O1 -5.078040 -3.379402 0.249331 -A02H2 -5.126453 -4.015764 -0.440867 -A03H3 -4.172351 -3.139497 0.325804 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0487573167 - POLARIZATION ENERGY -0.0112958080 - DISPERSION ENERGY -0.0089691571 - EXCHANGE REPULSION ENERGY 0.0313873846 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0376348972 - - - ENERGY CHANGE -0.0000695835 - RMS GRADIENT 0.0002786210 - MAXIMUM GRADIENT 0.0006783737 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.131945 -0.672484 0.219480 -A02H2 -7.071099 -0.631723 0.218160 -A03H3 -5.906110 -1.584973 0.225554 -A01O1 -3.559608 0.616021 0.220449 -A02H2 -4.477774 0.414459 0.224880 -A03H3 -3.493920 1.553743 0.226515 -A01O1 -2.481575 -2.083585 0.140642 -A02H2 -1.546235 -2.177421 0.137773 -A03H3 -2.655379 -1.160200 0.169402 -A01O1 -5.072924 -3.365171 0.248918 -A02H2 -5.126829 -3.996226 -0.445732 -A03H3 -4.166667 -3.125740 0.319958 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492867130 - POLARIZATION ENERGY -0.0115199402 - DISPERSION ENERGY -0.0090916214 - EXCHANGE REPULSION ENERGY 0.0322249932 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0376732813 - - - ENERGY CHANGE -0.0000383841 - RMS GRADIENT 0.0002855581 - MAXIMUM GRADIENT 0.0005443397 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.157801 -0.667346 0.221578 -A02H2 -7.096805 -0.623291 0.219078 -A03H3 -5.935188 -1.580575 0.232998 -A01O1 -3.563208 0.586528 0.218883 -A02H2 -4.480785 0.382330 0.224448 -A03H3 -3.500193 1.524422 0.226539 -A01O1 -2.459458 -2.086258 0.142669 -A02H2 -1.525390 -2.191993 0.139417 -A03H3 -2.621483 -1.160803 0.173562 -A01O1 -5.065570 -3.338451 0.246816 -A02H2 -5.123987 -3.960930 -0.455168 -A03H3 -4.160410 -3.092340 0.308384 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0496697656 - POLARIZATION ENERGY -0.0116993206 - DISPERSION ENERGY -0.0091711791 - EXCHANGE REPULSION ENERGY 0.0328166352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377236301 - - - ENERGY CHANGE -0.0000503487 - RMS GRADIENT 0.0002322886 - MAXIMUM GRADIENT 0.0004747493 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.182590 -0.661701 0.230148 -A02H2 -7.121796 -0.622189 0.227773 -A03H3 -5.955560 -1.573847 0.241132 -A01O1 -3.568835 0.564244 0.217630 -A02H2 -4.488082 0.367777 0.225373 -A03H3 -3.497877 1.501543 0.228167 -A01O1 -2.433855 -2.090803 0.138719 -A02H2 -1.499539 -2.194381 0.138062 -A03H3 -2.598065 -1.165240 0.145155 -A01O1 -5.061499 -3.317192 0.243811 -A02H2 -5.115312 -3.944908 -0.453864 -A03H3 -4.156240 -3.073122 0.311713 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0495267891 - POLARIZATION ENERGY -0.0116395949 - DISPERSION ENERGY -0.0091292171 - EXCHANGE REPULSION ENERGY 0.0325457525 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377498486 - - - ENERGY CHANGE -0.0000262185 - RMS GRADIENT 0.0001721555 - MAXIMUM GRADIENT 0.0003670784 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.194589 -0.657982 0.236405 -A02H2 -7.133060 -0.603712 0.237921 -A03H3 -5.981910 -1.573622 0.229619 -A01O1 -3.572974 0.556627 0.213588 -A02H2 -4.492214 0.360229 0.223615 -A03H3 -3.501875 1.493875 0.227235 -A01O1 -2.423572 -2.095724 0.135076 -A02H2 -1.489834 -2.204372 0.133337 -A03H3 -2.582743 -1.169410 0.151855 -A01O1 -5.055510 -3.308461 0.244501 -A02H2 -5.102561 -3.938949 -0.451162 -A03H3 -4.150389 -3.067011 0.322810 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0492833573 - POLARIZATION ENERGY -0.0115633518 - DISPERSION ENERGY -0.0090797076 - EXCHANGE REPULSION ENERGY 0.0321747867 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377516300 - - - ENERGY CHANGE -0.0000017815 - RMS GRADIENT 0.0002848249 - MAXIMUM GRADIENT 0.0006305853 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -6.191806 -0.658562 0.235911 -A02H2 -7.130756 -0.613306 0.235817 -A03H3 -5.970335 -1.572140 0.236340 -A01O1 -3.572545 0.559448 0.214208 -A02H2 -4.492764 0.367676 0.223987 -A03H3 -3.496741 1.496333 0.227423 -A01O1 -2.424577 -2.095861 0.135654 -A02H2 -1.489782 -2.195012 0.134245 -A03H3 -2.593161 -1.171172 0.149921 -A01O1 -5.057890 -3.310889 0.243712 -A02H2 -5.105412 -3.941760 -0.451571 -A03H3 -4.152902 -3.068424 0.320406 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0493004184 - POLARIZATION ENERGY -0.0115511080 - DISPERSION ENERGY -0.0090731744 - EXCHANGE REPULSION ENERGY 0.0321647284 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377599725 - - - ENERGY CHANGE -0.0000083425 - RMS GRADIENT 0.0000630938 - MAXIMUM GRADIENT 0.0001257909 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -6.191452 -0.658777 0.236947 -A02H2 -7.130494 -0.615486 0.236959 -A03H3 -5.968070 -1.571890 0.236893 -A01O1 -3.572640 0.559781 0.213598 -A02H2 -4.493090 0.369146 0.223890 -A03H3 -3.495661 1.496561 0.227482 -A01O1 -2.424612 -2.095794 0.135100 -A02H2 -1.489660 -2.193455 0.133625 -A03H3 -2.594668 -1.171387 0.150179 -A01O1 -5.058251 -3.311041 0.243628 -A02H2 -5.104814 -3.942580 -0.451113 -A03H3 -4.153227 -3.069251 0.322009 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0493014731 - POLARIZATION ENERGY -0.0115485887 - DISPERSION ENERGY -0.0090729957 - EXCHANGE REPULSION ENERGY 0.0321621146 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0377609429 - - - ENERGY CHANGE -0.0000009704 - RMS GRADIENT 0.0000435368 - MAXIMUM GRADIENT 0.0000928939 - - - -OPTIMIZATION CONVERGED IN 19 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_2.out.x b/tests/opt_2.out.x deleted file mode 100644 index d7dd8b2d..00000000 --- a/tests/opt_2.out.x +++ /dev/null @@ -1,823 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type opt -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY MINIMIZATION JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - IND DIPOLES NORM: 0.004373 - IND DIPOLES NORM: 0.000055 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.58958859E-04 1.40867864E-04 -1.84655657E-04 -TORQUE -4.12552206E-04 1.34275274E-05 2.00144181E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.02774553E-04 -3.06159038E-04 5.34635549E-05 -TORQUE 1.99900746E-04 1.99602926E-04 8.87759674E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.61843061E-05 1.65291174E-04 1.31192103E-04 -TORQUE -1.02693426E-03 2.92126928E-04 -5.27282581E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0007881069 - MAXIMUM GRADIENT 0.0020014418 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.017475 0.000385 0.035633 -A02H2 -0.781409 0.495798 0.030564 -A03H3 -0.228333 -0.900322 -0.073823 -A01O1 5.052240 -0.011049 -0.003343 -A02H2 5.584488 0.763250 -0.032458 -A03H3 4.159924 0.278015 -0.065699 -A01N1 0.019717 4.981040 -0.082588 -A02H2 0.854100 5.134810 0.444968 -A03H3 -0.306532 4.057926 0.116358 -A04H4 -0.671296 5.628755 0.235409 - - - IND DIPOLES NORM: 0.005732 - IND DIPOLES NORM: 0.000076 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.73370770E-04 -1.12739394E-04 3.93312035E-05 -TORQUE 2.52806168E-04 4.98377970E-04 -1.23651009E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.09534341E-04 1.43903852E-04 8.84880947E-06 -TORQUE 1.45873199E-04 -1.71472455E-04 -9.85558877E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.36163571E-04 -3.11644585E-05 -4.81800130E-05 -TORQUE 4.77165227E-05 -2.23191091E-04 -3.72003085E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010979603 - POLARIZATION ENERGY -0.0000321982 - DISPERSION ENERGY -0.0001853339 - EXCHANGE REPULSION ENERGY 0.0000065803 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013089120 - - - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.017475 0.000385 0.035633 -A02H2 -0.781409 0.495798 0.030564 -A03H3 -0.228333 -0.900322 -0.073823 -A01O1 5.052240 -0.011049 -0.003343 -A02H2 5.584488 0.763250 -0.032458 -A03H3 4.159924 0.278015 -0.065699 -A01N1 0.019717 4.981040 -0.082588 -A02H2 0.854100 5.134810 0.444968 -A03H3 -0.306532 4.057926 0.116358 -A04H4 -0.671296 5.628755 0.235409 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010979603 - POLARIZATION ENERGY -0.0000321982 - DISPERSION ENERGY -0.0001853339 - EXCHANGE REPULSION ENERGY 0.0000065803 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013089120 - - - ENERGY CHANGE -0.0012239205 - RMS GRADIENT 0.0005747136 - MAXIMUM GRADIENT 0.0012953130 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.029481 0.031500 0.030177 -A02H2 -0.901508 0.158643 0.002443 -A03H3 0.173819 -0.892698 -0.063095 -A01O1 5.034773 -0.017321 -0.003145 -A02H2 5.331961 0.873791 -0.038819 -A03H3 4.096581 0.013809 -0.053147 -A01N1 0.023842 4.984530 -0.077847 -A02H2 0.870581 5.186627 0.412404 -A03H3 -0.257652 4.056004 0.160390 -A04H4 -0.680076 5.614430 0.247548 - - - IND DIPOLES NORM: 0.002304 - IND DIPOLES NORM: 0.000031 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.30857624E-04 2.33751522E-06 -3.65542514E-05 -TORQUE 3.38184664E-05 3.62741075E-04 2.76258738E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.68441128E-04 -1.46871423E-04 9.31579061E-06 -TORQUE 9.47429534E-05 -9.99153119E-05 4.11174580E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.37583504E-04 1.44533908E-04 2.72384608E-05 -TORQUE -3.88263058E-04 -1.55373218E-04 -5.60136086E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014745364 - POLARIZATION ENERGY -0.0000293594 - DISPERSION ENERGY -0.0001902418 - EXCHANGE REPULSION ENERGY 0.0000071211 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0016870164 - - - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.029481 0.031500 0.030177 -A02H2 -0.901508 0.158643 0.002443 -A03H3 0.173819 -0.892698 -0.063095 -A01O1 5.034773 -0.017321 -0.003145 -A02H2 5.331961 0.873791 -0.038819 -A03H3 4.096581 0.013809 -0.053147 -A01N1 0.023842 4.984530 -0.077847 -A02H2 0.870581 5.186627 0.412404 -A03H3 -0.257652 4.056004 0.160390 -A04H4 -0.680076 5.614430 0.247548 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014745364 - POLARIZATION ENERGY -0.0000293594 - DISPERSION ENERGY -0.0001902418 - EXCHANGE REPULSION ENERGY 0.0000071211 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0016870164 - - - ENERGY CHANGE -0.0003781044 - RMS GRADIENT 0.0002813650 - MAXIMUM GRADIENT 0.0005601361 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.052351 0.030114 0.033972 -A02H2 -0.872911 0.193380 0.003803 -A03H3 0.161728 -0.897130 -0.075248 -A01O1 5.000989 -0.011054 -0.003877 -A02H2 5.344568 0.863194 -0.040185 -A03H3 4.065960 0.068989 -0.058548 -A01N1 0.033825 4.977129 -0.079445 -A02H2 0.835441 5.295112 0.424989 -A03H3 -0.119469 4.018274 0.155620 -A04H4 -0.756634 5.502467 0.232565 - - - IND DIPOLES NORM: 0.000337 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.76571007E-04 -5.52492898E-05 -2.00953453E-05 -TORQUE 8.03523825E-05 3.57526912E-04 9.43447236E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.15971106E-04 -1.18862142E-04 1.57528398E-06 -TORQUE 7.96854225E-05 -1.53212219E-04 2.76361596E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.39400099E-04 1.74111431E-04 1.85200613E-05 -TORQUE -3.40972112E-04 -1.66054440E-04 -5.21527767E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0016153175 - POLARIZATION ENERGY -0.0000330357 - DISPERSION ENERGY -0.0001971870 - EXCHANGE REPULSION ENERGY 0.0000087937 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0018367466 - - - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.052351 0.030114 0.033972 -A02H2 -0.872911 0.193380 0.003803 -A03H3 0.161728 -0.897130 -0.075248 -A01O1 5.000989 -0.011054 -0.003877 -A02H2 5.344568 0.863194 -0.040185 -A03H3 4.065960 0.068989 -0.058548 -A01N1 0.033825 4.977129 -0.079445 -A02H2 0.835441 5.295112 0.424989 -A03H3 -0.119469 4.018274 0.155620 -A04H4 -0.756634 5.502467 0.232565 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0016153175 - POLARIZATION ENERGY -0.0000330357 - DISPERSION ENERGY -0.0001971870 - EXCHANGE REPULSION ENERGY 0.0000087937 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0018367466 - - - ENERGY CHANGE -0.0001497301 - RMS GRADIENT 0.0002494668 - MAXIMUM GRADIENT 0.0005215278 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.512947 0.066879 0.089131 -A02H2 -0.357812 0.411507 0.007371 -A03H3 0.485601 -0.807325 -0.255390 -A01O1 4.310247 0.117605 -0.016157 -A02H2 5.142636 0.554143 -0.031573 -A03H3 3.657535 0.787890 -0.107586 -A01N1 0.205192 4.804770 -0.101341 -A02H2 -0.634754 4.756290 0.437452 -A03H3 0.845501 5.404295 0.376917 -A04H4 0.604455 3.889565 -0.135155 - - - IND DIPOLES NORM: 0.004626 - IND DIPOLES NORM: 0.000056 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.14879141E-04 -1.14497807E-03 1.76720529E-04 -TORQUE 7.75885075E-04 6.77567178E-04 -2.99003836E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 9.74966523E-04 8.87407507E-04 -8.27478787E-05 -TORQUE -5.39191276E-04 -1.00528933E-03 -3.64109104E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.00873819E-05 2.57570561E-04 -9.39726504E-05 -TORQUE 4.28998463E-04 -8.31255118E-05 4.93387707E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0019967522 - POLARIZATION ENERGY -0.0001132977 - DISPERSION ENERGY -0.0005183899 - EXCHANGE REPULSION ENERGY 0.0001369851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024914546 - - - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.512947 0.066879 0.089131 -A02H2 -0.357812 0.411507 0.007371 -A03H3 0.485601 -0.807325 -0.255390 -A01O1 4.310247 0.117605 -0.016157 -A02H2 5.142636 0.554143 -0.031573 -A03H3 3.657535 0.787890 -0.107586 -A01N1 0.205192 4.804770 -0.101341 -A02H2 -0.634754 4.756290 0.437452 -A03H3 0.845501 5.404295 0.376917 -A04H4 0.604455 3.889565 -0.135155 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0019967522 - POLARIZATION ENERGY -0.0001132977 - DISPERSION ENERGY -0.0005183899 - EXCHANGE REPULSION ENERGY 0.0001369851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024914546 - - - ENERGY CHANGE -0.0006547081 - RMS GRADIENT 0.0016769987 - MAXIMUM GRADIENT 0.0037033708 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803251 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650481 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - IND DIPOLES NORM: 0.002595 - IND DIPOLES NORM: 0.000088 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.93106220E-03 -7.06889854E-04 3.06575095E-04 -TORQUE 1.20599659E-03 5.85557538E-04 -6.87910881E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.87329521E-03 4.94011607E-04 -2.23241803E-04 -TORQUE -9.34368071E-04 -1.54326130E-03 -2.01693583E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.77669868E-05 2.12878247E-04 -8.33332928E-05 -TORQUE 3.84487441E-04 -1.83073685E-04 3.73953620E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725791 - POLARIZATION ENERGY -0.0001714431 - DISPERSION ENERGY -0.0007043952 - EXCHANGE REPULSION ENERGY 0.0003162671 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321504 - - - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803251 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650481 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725791 - POLARIZATION ENERGY -0.0001714431 - DISPERSION ENERGY -0.0007043952 - EXCHANGE REPULSION ENERGY 0.0003162671 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321504 - - - ENERGY CHANGE -0.0016406957 - RMS GRADIENT 0.0010961203 - MAXIMUM GRADIENT 0.0020970651 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 2.384923 0.412445 0.195395 -A02H2 2.454769 0.250598 -0.727970 -A03H3 3.232428 0.704667 0.478267 -A01O1 1.661510 0.406013 -0.063502 -A02H2 1.934365 1.299514 0.040809 -A03H3 0.727669 0.399617 0.044086 -A01N1 0.965633 4.165098 -0.148583 -A02H2 1.599203 3.938559 0.589946 -A03H3 0.709351 3.315710 -0.607948 -A04H4 0.142134 4.556960 0.259400 - - - WARNING: elec energy between fragments 0 and 1 is -1.818481 - IND DIPOLES NORM: 0.192531 - IND DIPOLES NORM: 0.168330 - IND DIPOLES NORM: 0.195358 - IND DIPOLES NORM: 0.278496 - IND DIPOLES NORM: 0.230219 - IND DIPOLES NORM: 0.316523 - IND DIPOLES NORM: 0.341000 - IND DIPOLES NORM: 0.446235 - IND DIPOLES NORM: 1.101580 - IND DIPOLES NORM: 1.672425 - IND DIPOLES NORM: 2.435928 - IND DIPOLES NORM: 3.724596 - IND DIPOLES NORM: 5.739944 - IND DIPOLES NORM: 8.721237 - IND DIPOLES NORM: 13.251040 - IND DIPOLES NORM: 20.133311 - IND DIPOLES NORM: 29.566898 - IND DIPOLES NORM: 35.373548 - IND DIPOLES NORM: 50.333071 - IND DIPOLES NORM: 76.818195 - IND DIPOLES NORM: 129.773198 - IND DIPOLES NORM: 130.013759 - IND DIPOLES NORM: 147.155371 - IND DIPOLES NORM: 340.808454 - IND DIPOLES NORM: 518.143935 - IND DIPOLES NORM: 787.285979 - IND DIPOLES NORM: 1194.546537 - IND DIPOLES NORM: 1824.062654 - IND DIPOLES NORM: 2760.846659 - IND DIPOLES NORM: 4195.147206 - IND DIPOLES NORM: 6373.975995 - IND DIPOLES NORM: 9684.441028 - IND DIPOLES NORM: 14714.277074 - IND DIPOLES NORM: 22356.477333 - IND DIPOLES NORM: 33967.833128 - IND DIPOLES NORM: 51609.817376 - IND DIPOLES NORM: 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ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 - -SIMULATION SETTINGS - -run_type opt -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY MINIMIZATION JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - IND DIPOLES NORM: 0.004373 - IND DIPOLES NORM: 0.000055 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.58958859E-04 1.40867864E-04 -1.84655657E-04 -TORQUE -4.12552206E-04 1.34275274E-05 2.00144181E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.02774553E-04 -3.06159038E-04 5.34635549E-05 -TORQUE 1.99900746E-04 1.99602926E-04 8.87759674E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.61843061E-05 1.65291174E-04 1.31192103E-04 -TORQUE -1.02693426E-03 2.92126928E-04 -5.27282581E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0007881069 - MAXIMUM GRADIENT 0.0020014418 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.017475 0.000385 0.035633 -A02H2 -0.781409 0.495798 0.030564 -A03H3 -0.228333 -0.900322 -0.073823 -A01O1 5.052240 -0.011049 -0.003343 -A02H2 5.584488 0.763250 -0.032458 -A03H3 4.159924 0.278015 -0.065699 -A01N1 0.019717 4.981040 -0.082588 -A02H2 0.854100 5.134810 0.444968 -A03H3 -0.306532 4.057926 0.116358 -A04H4 -0.671296 5.628755 0.235409 - - - IND DIPOLES NORM: 0.005732 - IND DIPOLES NORM: 0.000077 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.73370770E-04 -1.12739394E-04 3.93312035E-05 -TORQUE 2.52806168E-04 4.98377970E-04 -1.23651009E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.09534341E-04 1.43903852E-04 8.84880947E-06 -TORQUE 1.45873199E-04 -1.71472455E-04 -9.85558877E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.36163571E-04 -3.11644585E-05 -4.81800130E-05 -TORQUE 4.77165227E-05 -2.23191091E-04 -3.72003085E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010979603 - POLARIZATION ENERGY -0.0000321982 - DISPERSION ENERGY -0.0001853339 - EXCHANGE REPULSION ENERGY 0.0000065803 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013089120 - - - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.017475 0.000385 0.035633 -A02H2 -0.781409 0.495798 0.030564 -A03H3 -0.228333 -0.900322 -0.073823 -A01O1 5.052240 -0.011049 -0.003343 -A02H2 5.584488 0.763250 -0.032458 -A03H3 4.159924 0.278015 -0.065699 -A01N1 0.019717 4.981040 -0.082588 -A02H2 0.854100 5.134810 0.444968 -A03H3 -0.306532 4.057926 0.116358 -A04H4 -0.671296 5.628755 0.235409 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010979603 - POLARIZATION ENERGY -0.0000321982 - DISPERSION ENERGY -0.0001853339 - EXCHANGE REPULSION ENERGY 0.0000065803 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013089120 - - - ENERGY CHANGE -0.0012239205 - RMS GRADIENT 0.0005747136 - MAXIMUM GRADIENT 0.0012953130 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.029481 0.031500 0.030177 -A02H2 -0.901508 0.158643 0.002443 -A03H3 0.173819 -0.892698 -0.063095 -A01O1 5.034773 -0.017321 -0.003145 -A02H2 5.331961 0.873791 -0.038819 -A03H3 4.096581 0.013809 -0.053147 -A01N1 0.023842 4.984530 -0.077847 -A02H2 0.870581 5.186627 0.412404 -A03H3 -0.257652 4.056004 0.160390 -A04H4 -0.680076 5.614430 0.247548 - - - IND DIPOLES NORM: 0.002304 - IND DIPOLES NORM: 0.000031 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.30857624E-04 2.33751522E-06 -3.65542514E-05 -TORQUE 3.38184664E-05 3.62741075E-04 2.76258738E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.68441128E-04 -1.46871423E-04 9.31579061E-06 -TORQUE 9.47429534E-05 -9.99153119E-05 4.11174580E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.37583504E-04 1.44533908E-04 2.72384608E-05 -TORQUE -3.88263058E-04 -1.55373218E-04 -5.60136086E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014745364 - POLARIZATION ENERGY -0.0000293594 - DISPERSION ENERGY -0.0001902418 - EXCHANGE REPULSION ENERGY 0.0000071211 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0016870164 - - - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.029481 0.031500 0.030177 -A02H2 -0.901508 0.158643 0.002443 -A03H3 0.173819 -0.892698 -0.063095 -A01O1 5.034773 -0.017321 -0.003145 -A02H2 5.331961 0.873791 -0.038819 -A03H3 4.096581 0.013809 -0.053147 -A01N1 0.023842 4.984530 -0.077847 -A02H2 0.870581 5.186627 0.412404 -A03H3 -0.257652 4.056004 0.160390 -A04H4 -0.680076 5.614430 0.247548 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014745364 - POLARIZATION ENERGY -0.0000293594 - DISPERSION ENERGY -0.0001902418 - EXCHANGE REPULSION ENERGY 0.0000071211 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0016870164 - - - ENERGY CHANGE -0.0003781044 - RMS GRADIENT 0.0002813650 - MAXIMUM GRADIENT 0.0005601361 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.052351 0.030114 0.033972 -A02H2 -0.872911 0.193380 0.003803 -A03H3 0.161728 -0.897130 -0.075248 -A01O1 5.000989 -0.011054 -0.003877 -A02H2 5.344568 0.863194 -0.040185 -A03H3 4.065960 0.068989 -0.058548 -A01N1 0.033825 4.977129 -0.079445 -A02H2 0.835441 5.295112 0.424989 -A03H3 -0.119469 4.018274 0.155620 -A04H4 -0.756634 5.502467 0.232565 - - - IND DIPOLES NORM: 0.000337 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.76571007E-04 -5.52492898E-05 -2.00953453E-05 -TORQUE 8.03523825E-05 3.57526912E-04 9.43447236E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.15971106E-04 -1.18862142E-04 1.57528398E-06 -TORQUE 7.96854225E-05 -1.53212219E-04 2.76361596E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.39400099E-04 1.74111431E-04 1.85200613E-05 -TORQUE -3.40972112E-04 -1.66054440E-04 -5.21527767E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0016153175 - POLARIZATION ENERGY -0.0000330357 - DISPERSION ENERGY -0.0001971870 - EXCHANGE REPULSION ENERGY 0.0000087937 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0018367466 - - - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.052351 0.030114 0.033972 -A02H2 -0.872911 0.193380 0.003803 -A03H3 0.161728 -0.897130 -0.075248 -A01O1 5.000989 -0.011054 -0.003877 -A02H2 5.344568 0.863194 -0.040185 -A03H3 4.065960 0.068989 -0.058548 -A01N1 0.033825 4.977129 -0.079445 -A02H2 0.835441 5.295112 0.424989 -A03H3 -0.119469 4.018274 0.155620 -A04H4 -0.756634 5.502467 0.232565 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0016153175 - POLARIZATION ENERGY -0.0000330357 - DISPERSION ENERGY -0.0001971870 - EXCHANGE REPULSION ENERGY 0.0000087937 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0018367466 - - - ENERGY CHANGE -0.0001497301 - RMS GRADIENT 0.0002494668 - MAXIMUM GRADIENT 0.0005215278 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.512947 0.066879 0.089131 -A02H2 -0.357812 0.411507 0.007371 -A03H3 0.485601 -0.807325 -0.255390 -A01O1 4.310247 0.117605 -0.016157 -A02H2 5.142636 0.554143 -0.031573 -A03H3 3.657535 0.787890 -0.107586 -A01N1 0.205192 4.804770 -0.101341 -A02H2 -0.634754 4.756290 0.437452 -A03H3 0.845501 5.404295 0.376917 -A04H4 0.604455 3.889565 -0.135155 - - - IND DIPOLES NORM: 0.004626 - IND DIPOLES NORM: 0.000056 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.14879141E-04 -1.14497807E-03 1.76720529E-04 -TORQUE 7.75885075E-04 6.77567178E-04 -2.99003836E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 9.74966523E-04 8.87407507E-04 -8.27478787E-05 -TORQUE -5.39191276E-04 -1.00528933E-03 -3.64109104E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.00873819E-05 2.57570561E-04 -9.39726504E-05 -TORQUE 4.28998463E-04 -8.31255118E-05 4.93387706E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0019967522 - POLARIZATION ENERGY -0.0001132977 - DISPERSION ENERGY -0.0005183899 - EXCHANGE REPULSION ENERGY 0.0001369851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024914546 - - - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.512947 0.066879 0.089131 -A02H2 -0.357812 0.411507 0.007371 -A03H3 0.485601 -0.807325 -0.255390 -A01O1 4.310247 0.117605 -0.016157 -A02H2 5.142636 0.554143 -0.031573 -A03H3 3.657535 0.787890 -0.107586 -A01N1 0.205192 4.804770 -0.101341 -A02H2 -0.634754 4.756290 0.437452 -A03H3 0.845501 5.404295 0.376917 -A04H4 0.604455 3.889565 -0.135155 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0019967522 - POLARIZATION ENERGY -0.0001132977 - DISPERSION ENERGY -0.0005183899 - EXCHANGE REPULSION ENERGY 0.0001369851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024914546 - - - ENERGY CHANGE -0.0006547081 - RMS GRADIENT 0.0016769987 - MAXIMUM GRADIENT 0.0037033708 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803251 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650481 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - IND DIPOLES NORM: 0.002591 - IND DIPOLES NORM: 0.000028 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.93106220E-03 -7.06889854E-04 3.06575095E-04 -TORQUE 1.20599659E-03 5.85557538E-04 -6.87910881E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.87329521E-03 4.94011607E-04 -2.23241803E-04 -TORQUE -9.34368071E-04 -1.54326130E-03 -2.01693583E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.77669868E-05 2.12878247E-04 -8.33332928E-05 -TORQUE 3.84487441E-04 -1.83073685E-04 3.73953620E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725791 - POLARIZATION ENERGY -0.0001714431 - DISPERSION ENERGY -0.0007043952 - EXCHANGE REPULSION ENERGY 0.0003162671 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321504 - - - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803251 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650481 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725791 - POLARIZATION ENERGY -0.0001714431 - DISPERSION ENERGY -0.0007043952 - EXCHANGE REPULSION ENERGY 0.0003162671 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321504 - - - ENERGY CHANGE -0.0016406957 - RMS GRADIENT 0.0010961203 - MAXIMUM GRADIENT 0.0020970651 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 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2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY MINIMIZATION JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803252 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650480 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - IND DIPOLES NORM: 0.007282 - IND DIPOLES NORM: 0.000154 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.93106254E-03 -7.06886646E-04 3.06575992E-04 -TORQUE 1.20599833E-03 5.85554953E-04 -6.87901224E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.87329568E-03 4.94008333E-04 -2.23242692E-04 -TORQUE -9.34368653E-04 -1.54326685E-03 -2.01692547E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.77668540E-05 2.12878314E-04 -8.33333002E-05 -TORQUE 3.84487534E-04 -1.83073314E-04 3.73953916E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725809 - POLARIZATION ENERGY -0.0001714432 - DISPERSION ENERGY -0.0007043953 - EXCHANGE REPULSION ENERGY 0.0003162675 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321518 - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803252 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650480 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725809 - POLARIZATION ENERGY -0.0001714432 - DISPERSION ENERGY -0.0007043953 - EXCHANGE REPULSION ENERGY 0.0003162675 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321518 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0010961175 - MAXIMUM GRADIENT 0.0020970564 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.803067 0.200630 0.052451 -A02H2 -0.095009 -0.031356 -0.100251 -A03H3 1.310241 -0.570358 -0.126508 -A01O1 4.022063 0.088628 -0.012857 -A02H2 4.040059 1.017786 0.128621 -A03H3 3.129293 -0.180524 0.106277 -A01N1 0.231340 4.747850 -0.094477 -A02H2 -0.588724 4.465583 0.401484 -A03H3 0.656685 5.496884 0.411671 -A04H4 0.868565 3.978408 -0.102201 - - - IND DIPOLES NORM: 0.010517 - IND DIPOLES NORM: 0.000588 - IND DIPOLES NORM: 0.000029 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.74074913E-03 2.21398364E-03 1.27020194E-03 -TORQUE -2.14567505E-03 -4.09066795E-03 1.26932007E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.82188129E-03 -2.56119880E-03 -1.27052494E-03 -TORQUE 2.14723643E-03 -3.52166651E-03 3.32387121E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.11321628E-05 3.47215166E-04 3.22999518E-07 -TORQUE 6.02223139E-05 -2.73265421E-04 6.22931222E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003221349 - POLARIZATION ENERGY -0.0003616938 - DISPERSION ENERGY -0.0014365132 - EXCHANGE REPULSION ENERGY 0.0023619408 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002415989 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.647812 0.126643 0.086736 -A02H2 -0.277832 0.179824 -0.068281 -A03H3 0.919988 -0.719072 -0.220448 -A01O1 4.152861 0.107794 -0.017110 -A02H2 4.751210 0.832800 -0.021520 -A03H3 3.288516 0.477226 -0.027186 -A01N1 0.234328 4.766769 -0.101203 -A02H2 -0.540699 4.353849 0.375228 -A03H3 0.549293 5.546619 0.438044 -A04H4 0.972302 4.094047 -0.132769 - - - IND DIPOLES NORM: 0.009187 - IND DIPOLES NORM: 0.000172 - IND DIPOLES NORM: 0.000014 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.16439665E-03 -3.60133963E-06 3.69606666E-04 -TORQUE 9.78940908E-04 3.32191575E-05 1.63757796E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.10525867E-03 -2.40244468E-04 -3.04146378E-04 -TORQUE -6.90921090E-04 -1.48791117E-03 5.69481395E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.91379816E-05 2.43845808E-04 -6.54602876E-05 -TORQUE 3.27004304E-04 -2.02647468E-04 4.26745272E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0043731548 - POLARIZATION ENERGY -0.0002237796 - DISPERSION ENERGY -0.0008242141 - EXCHANGE REPULSION ENERGY 0.0005621766 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0048589718 - - - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.647812 0.126643 0.086736 -A02H2 -0.277832 0.179824 -0.068281 -A03H3 0.919988 -0.719072 -0.220448 -A01O1 4.152861 0.107794 -0.017110 -A02H2 4.751210 0.832800 -0.021520 -A03H3 3.288516 0.477226 -0.027186 -A01N1 0.234328 4.766769 -0.101203 -A02H2 -0.540699 4.353849 0.375228 -A03H3 0.549293 5.546619 0.438044 -A04H4 0.972302 4.094047 -0.132769 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0043731548 - POLARIZATION ENERGY -0.0002237796 - DISPERSION ENERGY -0.0008242141 - EXCHANGE REPULSION ENERGY 0.0005621766 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0048589718 - - - ENERGY CHANGE -0.0007268200 - RMS GRADIENT 0.0009869557 - MAXIMUM GRADIENT 0.0021643966 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.747827 0.146228 0.066289 -A02H2 -0.180587 0.216023 -0.063523 -A03H3 0.986369 -0.726584 -0.188605 -A01O1 4.067179 0.103264 -0.012593 -A02H2 4.541793 0.913359 0.033903 -A03H3 3.157067 0.324073 0.068728 -A01N1 0.232637 4.755900 -0.097863 -A02H2 -0.569701 4.415879 0.390803 -A03H3 0.611982 5.519190 0.423330 -A04H4 0.914619 4.026090 -0.118695 - - - IND DIPOLES NORM: 0.002617 - IND DIPOLES NORM: 0.000155 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.98571873E-03 6.74870805E-04 3.47298108E-04 -TORQUE 1.19437328E-04 -4.26652084E-04 3.29222528E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.94862763E-03 -9.43215488E-04 -2.96256603E-04 -TORQUE 1.03685394E-04 -9.17847408E-04 2.99966608E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.70911073E-05 2.68344683E-04 -5.10415051E-05 -TORQUE 3.04326447E-04 -2.86541194E-04 4.28517226E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0055092636 - POLARIZATION ENERGY -0.0003523075 - DISPERSION ENERGY -0.0011163452 - EXCHANGE REPULSION ENERGY 0.0013309962 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056469201 - - - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.747827 0.146228 0.066289 -A02H2 -0.180587 0.216023 -0.063523 -A03H3 0.986369 -0.726584 -0.188605 -A01O1 4.067179 0.103264 -0.012593 -A02H2 4.541793 0.913359 0.033903 -A03H3 3.157067 0.324073 0.068728 -A01N1 0.232637 4.755900 -0.097863 -A02H2 -0.569701 4.415879 0.390803 -A03H3 0.611982 5.519190 0.423330 -A04H4 0.914619 4.026090 -0.118695 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0055092636 - POLARIZATION ENERGY -0.0003523075 - DISPERSION ENERGY -0.0011163452 - EXCHANGE REPULSION ENERGY 0.0013309962 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056469201 - - - ENERGY CHANGE -0.0007879483 - RMS GRADIENT 0.0016608618 - MAXIMUM GRADIENT 0.0032922253 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968548 0.164381 0.023068 -A02H2 0.066397 0.420317 -0.042467 -A03H3 0.994672 -0.760343 -0.143900 -A01O1 3.867912 0.108796 -0.000191 -A02H2 4.244548 0.954961 0.160511 -A03H3 2.958599 0.175457 0.228678 -A01N1 0.229345 4.731329 -0.090759 -A02H2 -0.610723 4.557665 0.421376 -A03H3 0.746211 5.436655 0.392481 -A04H4 0.772561 3.892840 -0.087800 - - - IND DIPOLES NORM: 0.008700 - IND DIPOLES NORM: 0.000417 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.99890119E-03 1.60177776E-03 1.16952810E-04 -TORQUE -2.10347132E-03 -5.23520546E-04 2.78845291E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.89910833E-03 -1.81532241E-03 -7.97256228E-05 -TORQUE 2.09282939E-03 6.63880813E-04 6.51721358E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.97928529E-05 2.13544652E-04 -3.72271876E-05 -TORQUE 2.81774769E-04 -4.55191262E-04 -1.27763886E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0093562037 - POLARIZATION ENERGY -0.0009856952 - DISPERSION ENERGY -0.0023326649 - EXCHANGE REPULSION ENERGY 0.0070476987 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056268652 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.865810 0.156336 0.043248 -A02H2 -0.054266 0.324800 -0.050327 -A03H3 0.991967 -0.751188 -0.166891 -A01O1 3.961279 0.105764 -0.006050 -A02H2 4.381975 0.939858 0.098720 -A03H3 3.046581 0.247642 0.157885 -A01N1 0.230891 4.742828 -0.094078 -A02H2 -0.595334 4.490657 0.407835 -A03H3 0.684753 5.478637 0.406672 -A04H4 0.841291 3.951946 -0.102682 - - - IND DIPOLES NORM: 0.004742 - IND DIPOLES NORM: 0.000170 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.89603076E-04 1.06873894E-03 1.67422362E-04 -TORQUE -9.61510581E-04 -4.41450187E-04 3.16620854E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 6.15244071E-04 -1.32770677E-03 -1.23723361E-04 -TORQUE 1.06346039E-03 1.61134290E-04 4.54334057E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.56409951E-05 2.58967830E-04 -4.36990003E-05 -TORQUE 3.02557863E-04 -3.82643222E-04 2.10597289E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0073973374 - POLARIZATION ENERGY -0.0006115443 - DISPERSION ENERGY -0.0016239469 - EXCHANGE REPULSION ENERGY 0.0032540575 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063787711 - - - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.865810 0.156336 0.043248 -A02H2 -0.054266 0.324800 -0.050327 -A03H3 0.991967 -0.751188 -0.166891 -A01O1 3.961279 0.105764 -0.006050 -A02H2 4.381975 0.939858 0.098720 -A03H3 3.046581 0.247642 0.157885 -A01N1 0.230891 4.742828 -0.094078 -A02H2 -0.595334 4.490657 0.407835 -A03H3 0.684753 5.478637 0.406672 -A04H4 0.841291 3.951946 -0.102682 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0073973374 - POLARIZATION ENERGY -0.0006115443 - DISPERSION ENERGY -0.0016239469 - EXCHANGE REPULSION ENERGY 0.0032540575 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063787711 - - - ENERGY CHANGE -0.0007318510 - RMS GRADIENT 0.0019316401 - MAXIMUM GRADIENT 0.0045433406 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.931138 0.150707 0.029554 -A02H2 0.032168 0.413719 -0.050154 -A03H3 0.958665 -0.765819 -0.177561 -A01O1 3.891382 0.117793 0.000640 -A02H2 4.440664 0.873913 0.101869 -A03H3 3.015925 0.397648 0.197949 -A01N1 0.231317 4.728137 -0.089945 -A02H2 -0.607169 4.545304 0.421591 -A03H3 0.740268 5.438820 0.393847 -A04H4 0.783503 3.895528 -0.086890 - - - IND DIPOLES NORM: 0.003576 - IND DIPOLES NORM: 0.000202 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.92126730E-04 1.15651313E-04 -2.01465603E-04 -TORQUE -8.83370273E-04 4.26567072E-04 -4.04820097E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.17597709E-04 -3.31140952E-04 2.47033790E-04 -TORQUE 9.29415816E-04 1.41998353E-03 1.92101341E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.45290217E-05 2.15489639E-04 -4.55681875E-05 -TORQUE 3.00485123E-04 -4.00851421E-04 -4.59135406E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0091206984 - POLARIZATION ENERGY -0.0008464615 - DISPERSION ENERGY -0.0020110217 - EXCHANGE REPULSION ENERGY 0.0048527972 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0071253844 - - - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.931138 0.150707 0.029554 -A02H2 0.032168 0.413719 -0.050154 -A03H3 0.958665 -0.765819 -0.177561 -A01O1 3.891382 0.117793 0.000640 -A02H2 4.440664 0.873913 0.101869 -A03H3 3.015925 0.397648 0.197949 -A01N1 0.231317 4.728137 -0.089945 -A02H2 -0.607169 4.545304 0.421591 -A03H3 0.740268 5.438820 0.393847 -A04H4 0.783503 3.895528 -0.086890 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0091206984 - POLARIZATION ENERGY -0.0008464615 - DISPERSION ENERGY -0.0020110217 - EXCHANGE REPULSION ENERGY 0.0048527972 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0071253844 - - - ENERGY CHANGE -0.0007466133 - RMS GRADIENT 0.0007583003 - MAXIMUM GRADIENT 0.0019210134 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.905222 0.146905 0.037741 -A02H2 -0.002301 0.370896 -0.061777 -A03H3 0.982560 -0.758935 -0.201316 -A01O1 3.903717 0.123487 -0.000692 -A02H2 4.564998 0.788833 0.060114 -A03H3 3.081213 0.552350 0.151752 -A01N1 0.233224 4.724482 -0.089129 -A02H2 -0.603861 4.535160 0.422343 -A03H3 0.736716 5.438944 0.394808 -A04H4 0.791750 3.896112 -0.086202 - - - IND DIPOLES NORM: 0.003028 - IND DIPOLES NORM: 0.000143 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.51629280E-03 -7.88468939E-04 -1.79889988E-04 -TORQUE -1.91069488E-04 8.41541969E-04 -1.98238642E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.55791946E-03 5.49291255E-04 2.30888714E-04 -TORQUE 2.69424755E-04 8.97096993E-04 -1.11567499E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.16266622E-05 2.39177683E-04 -5.09987264E-05 -TORQUE 3.01692180E-04 -3.36612118E-04 8.54251431E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081802230 - POLARIZATION ENERGY -0.0006786438 - DISPERSION ENERGY -0.0018205465 - EXCHANGE REPULSION ENERGY 0.0033888727 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0072905406 - - - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.905222 0.146905 0.037741 -A02H2 -0.002301 0.370896 -0.061777 -A03H3 0.982560 -0.758935 -0.201316 -A01O1 3.903717 0.123487 -0.000692 -A02H2 4.564998 0.788833 0.060114 -A03H3 3.081213 0.552350 0.151752 -A01N1 0.233224 4.724482 -0.089129 -A02H2 -0.603861 4.535160 0.422343 -A03H3 0.736716 5.438944 0.394808 -A04H4 0.791750 3.896112 -0.086202 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081802230 - POLARIZATION ENERGY -0.0006786438 - DISPERSION ENERGY -0.0018205465 - EXCHANGE REPULSION ENERGY 0.0033888727 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0072905406 - - - ENERGY CHANGE -0.0001651562 - RMS GRADIENT 0.0009897400 - MAXIMUM GRADIENT 0.0020723681 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.933416 0.154777 0.037795 -A02H2 0.019153 0.343345 -0.072836 -A03H3 1.050029 -0.745366 -0.206784 -A01O1 3.871162 0.123705 -0.000718 -A02H2 4.554217 0.767245 0.053741 -A03H3 3.063002 0.581979 0.142592 -A01N1 0.234027 4.717574 -0.087439 -A02H2 -0.606063 4.552763 0.427577 -A03H3 0.756779 5.422249 0.390388 -A04H4 0.771505 3.875418 -0.080595 - - - IND DIPOLES NORM: 0.001048 - IND DIPOLES NORM: 0.000029 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.03342999E-03 -7.43814657E-04 -1.41966989E-04 -TORQUE -1.29902422E-04 9.21303239E-04 -2.23049539E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.07818600E-03 4.87844650E-04 1.92371014E-04 -TORQUE 2.20533979E-04 5.44783056E-04 -5.29099270E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.47560116E-05 2.55970006E-04 -5.04040249E-05 -TORQUE 2.91152016E-04 -3.11811284E-04 8.27028512E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0088064043 - POLARIZATION ENERGY -0.0007469930 - DISPERSION ENERGY -0.0020358522 - EXCHANGE REPULSION ENERGY 0.0040565650 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0075326845 - - - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.933416 0.154777 0.037795 -A02H2 0.019153 0.343345 -0.072836 -A03H3 1.050029 -0.745366 -0.206784 -A01O1 3.871162 0.123705 -0.000718 -A02H2 4.554217 0.767245 0.053741 -A03H3 3.063002 0.581979 0.142592 -A01N1 0.234027 4.717574 -0.087439 -A02H2 -0.606063 4.552763 0.427577 -A03H3 0.756779 5.422249 0.390388 -A04H4 0.771505 3.875418 -0.080595 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0088064043 - POLARIZATION ENERGY -0.0007469930 - DISPERSION ENERGY -0.0020358522 - EXCHANGE REPULSION ENERGY 0.0040565650 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0075326845 - - - ENERGY CHANGE -0.0002421439 - RMS GRADIENT 0.0009080486 - MAXIMUM GRADIENT 0.0023420542 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.471952 0.297666 0.047759 -A02H2 1.002194 -0.298922 -0.506394 -A03H3 2.385599 0.128671 -0.094940 -A01O1 3.187316 0.174130 -0.010777 -A02H2 4.067777 -0.153448 0.023198 -A03H3 3.251998 1.086508 -0.227704 -A01N1 0.255517 4.553927 -0.048509 -A02H2 -0.495812 4.909945 0.505486 -A03H3 1.109487 4.926718 0.311934 -A04H4 0.279398 3.561440 0.063545 - - - IND DIPOLES NORM: 0.067195 - IND DIPOLES NORM: 0.024110 - IND DIPOLES NORM: 0.009147 - IND DIPOLES NORM: 0.003401 - IND DIPOLES NORM: 0.001265 - IND DIPOLES NORM: 0.000466 - IND DIPOLES NORM: 0.000177 - IND DIPOLES NORM: 0.000066 - IND DIPOLES NORM: 0.000025 - IND DIPOLES NORM: 0.000009 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 9.14325070E-01 1.30105773E-01 8.71480485E-02 -TORQUE 1.18413442E-02 -2.75285952E-01 4.30346049E-01 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -9.14041331E-01 -1.31205796E-01 -8.71626429E-02 -TORQUE -1.18679721E-02 -6.41083443E-02 8.55418408E-02 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.83738295E-04 1.10002329E-03 1.45944642E-05 -TORQUE -6.02369291E-04 7.61165535E-04 -4.91200905E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0450335184 - POLARIZATION ENERGY -0.0188221558 - DISPERSION ENERGY -0.0497568807 - EXCHANGE REPULSION ENERGY 0.5843224586 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.4707099036 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.065530 0.197959 0.041989 -A02H2 0.149561 0.132494 -0.158984 -A03H3 1.454735 -0.614405 -0.226822 -A01O1 3.703351 0.128468 -0.002051 -A02H2 4.533322 0.569565 0.013926 -A03H3 3.046290 0.797098 0.067804 -A01N1 0.239330 4.678082 -0.078045 -A02H2 -0.606077 4.642673 0.453169 -A03H3 0.858343 5.323077 0.368005 -A04H4 0.661532 3.773079 -0.048529 - - - IND DIPOLES NORM: 0.093955 - IND DIPOLES NORM: 0.004036 - IND DIPOLES NORM: 0.000049 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.26492730E-03 -3.38624919E-05 1.10637591E-04 -TORQUE 1.05183975E-03 1.32209709E-03 -2.50002467E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.23242117E-03 -3.65018456E-04 -6.02398124E-05 -TORQUE -8.46624707E-04 -1.53021563E-03 4.17589392E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -3.25061294E-05 3.98880948E-04 -5.03977784E-05 -TORQUE 2.12413926E-04 -1.03038880E-04 2.30442649E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0128918072 - POLARIZATION ENERGY -0.0010984453 - DISPERSION ENERGY -0.0036683983 - EXCHANGE REPULSION ENERGY 0.0090337930 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0086248577 - - - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.065530 0.197959 0.041989 -A02H2 0.149561 0.132494 -0.158984 -A03H3 1.454735 -0.614405 -0.226822 -A01O1 3.703351 0.128468 -0.002051 -A02H2 4.533322 0.569565 0.013926 -A03H3 3.046290 0.797098 0.067804 -A01N1 0.239330 4.678082 -0.078045 -A02H2 -0.606077 4.642673 0.453169 -A03H3 0.858343 5.323077 0.368005 -A04H4 0.661532 3.773079 -0.048529 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0128918072 - POLARIZATION ENERGY -0.0010984453 - DISPERSION ENERGY -0.0036683983 - EXCHANGE REPULSION ENERGY 0.0090337930 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0086248577 - - - ENERGY CHANGE -0.0010921732 - RMS GRADIENT 0.0020262867 - MAXIMUM GRADIENT 0.0042645618 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.127604 0.226403 0.051074 -A02H2 0.293310 -0.078479 -0.256619 -A03H3 1.758814 -0.419224 -0.210484 -A01O1 3.600641 0.141120 -0.006491 -A02H2 4.525114 0.311476 -0.008610 -A03H3 3.176424 0.979490 -0.035660 -A01N1 0.244471 4.646325 -0.070855 -A02H2 -0.594144 4.701039 0.469411 -A03H3 0.925385 5.241699 0.353457 -A04H4 0.582193 3.707235 -0.023856 - - - IND DIPOLES NORM: 0.012123 - IND DIPOLES NORM: 0.001041 - IND DIPOLES NORM: 0.000020 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.45704557E-02 2.05663941E-03 8.75878044E-04 -TORQUE 3.03225876E-03 -2.42189226E-03 1.10608537E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.45625042E-02 -2.65661460E-03 -8.17866102E-04 -TORQUE -2.52562598E-03 -2.29975790E-03 1.29953903E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.95149076E-06 5.99975193E-04 -5.80119417E-05 -TORQUE 1.23129445E-04 1.76840463E-04 4.91763394E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0174963946 - POLARIZATION ENERGY -0.0016554418 - DISPERSION ENERGY -0.0053265227 - EXCHANGE REPULSION ENERGY 0.0181342395 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063441195 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.079058 0.204603 0.044033 -A02H2 0.173764 0.084352 -0.178807 -A03H3 1.524800 -0.577786 -0.225886 -A01O1 3.681090 0.130651 -0.002934 -A02H2 4.538337 0.516279 0.006667 -A03H3 3.069402 0.842724 0.046715 -A01N1 0.240441 4.671239 -0.076496 -A02H2 -0.604209 4.655303 0.456860 -A03H3 0.873188 5.306109 0.364782 -A04H4 0.644707 3.758209 -0.043299 - - - IND DIPOLES NORM: 0.010095 - IND DIPOLES NORM: 0.000640 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 4.05201323E-03 1.38163822E-04 1.76909158E-04 -TORQUE 1.46430705E-03 1.07923575E-03 -1.25507964E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.02837321E-03 -5.76786585E-04 -1.25224398E-04 -TORQUE -1.22009445E-03 -1.70377039E-03 4.01192585E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.36400215E-05 4.38622763E-04 -5.16847596E-05 -TORQUE 1.94187230E-04 -4.61447586E-05 2.96499051E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135499359 - POLARIZATION ENERGY -0.0011388944 - DISPERSION ENERGY -0.0039521305 - EXCHANGE REPULSION ENERGY 0.0098728412 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0087681196 - - - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.079058 0.204603 0.044033 -A02H2 0.173764 0.084352 -0.178807 -A03H3 1.524800 -0.577786 -0.225886 -A01O1 3.681090 0.130651 -0.002934 -A02H2 4.538337 0.516279 0.006667 -A03H3 3.069402 0.842724 0.046715 -A01N1 0.240441 4.671239 -0.076496 -A02H2 -0.604209 4.655303 0.456860 -A03H3 0.873188 5.306109 0.364782 -A04H4 0.644707 3.758209 -0.043299 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135499359 - POLARIZATION ENERGY -0.0011388944 - DISPERSION ENERGY -0.0039521305 - EXCHANGE REPULSION ENERGY 0.0098728412 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0087681196 - - - ENERGY CHANGE -0.0001432619 - RMS GRADIENT 0.0020349887 - MAXIMUM GRADIENT 0.0040845715 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.025511 0.211430 0.052787 -A02H2 0.147663 -0.008486 -0.201564 -A03H3 1.566202 -0.512123 -0.207596 -A01O1 3.720050 0.133878 -0.008432 -A02H2 4.609845 0.437087 -0.006568 -A03H3 3.178142 0.901886 0.004750 -A01N1 0.242427 4.664925 -0.076051 -A02H2 -0.602016 4.649044 0.457634 -A03H3 0.875223 5.300090 0.364733 -A04H4 0.646877 3.751985 -0.042646 - - - IND DIPOLES NORM: 0.004422 - IND DIPOLES NORM: 0.000240 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.03813773E-04 -2.41640788E-04 1.66805255E-04 -TORQUE 1.89011426E-03 1.01426504E-03 6.62624011E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.23224240E-04 -2.75518567E-04 -1.15455576E-04 -TORQUE -1.61849336E-03 -1.59724352E-03 1.12419498E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.94104671E-05 5.17159355E-04 -5.13496783E-05 -TORQUE 1.48623630E-04 5.39007678E-05 5.28234990E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0115030308 - POLARIZATION ENERGY -0.0008816729 - DISPERSION ENERGY -0.0032545405 - EXCHANGE REPULSION ENERGY 0.0063670351 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092722091 - - - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.025511 0.211430 0.052787 -A02H2 0.147663 -0.008486 -0.201564 -A03H3 1.566202 -0.512123 -0.207596 -A01O1 3.720050 0.133878 -0.008432 -A02H2 4.609845 0.437087 -0.006568 -A03H3 3.178142 0.901886 0.004750 -A01N1 0.242427 4.664925 -0.076051 -A02H2 -0.602016 4.649044 0.457634 -A03H3 0.875223 5.300090 0.364733 -A04H4 0.646877 3.751985 -0.042646 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0115030308 - POLARIZATION ENERGY -0.0008816729 - DISPERSION ENERGY -0.0032545405 - EXCHANGE REPULSION ENERGY 0.0063670351 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092722091 - - - ENERGY CHANGE -0.0005040894 - RMS GRADIENT 0.0007376652 - MAXIMUM GRADIENT 0.0019020030 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.036922 0.219442 0.045904 -A02H2 0.158301 -0.012866 -0.194373 -A03H3 1.578447 -0.511969 -0.189604 -A01O1 3.704721 0.140293 -0.008696 -A02H2 4.613279 0.381452 -0.002429 -A03H3 3.217175 0.941823 0.050654 -A01N1 0.242852 4.653086 -0.074067 -A02H2 -0.599504 4.682122 0.462355 -A03H3 0.905919 5.263052 0.357719 -A04H4 0.604769 3.722824 -0.031812 - - - IND DIPOLES NORM: 0.001759 - IND DIPOLES NORM: 0.000046 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.85351965E-04 -9.20269184E-04 3.38444575E-05 -TORQUE 1.23807145E-03 8.86037319E-04 -6.65893002E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.82542867E-04 3.77469001E-04 -2.50545139E-06 -TORQUE -1.05762190E-03 -8.97970228E-04 -9.76837693E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.80909885E-06 5.42800183E-04 -3.13390061E-05 -TORQUE 3.27135714E-05 2.66225935E-05 4.45894908E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119060712 - POLARIZATION ENERGY -0.0009128243 - DISPERSION ENERGY -0.0033865368 - EXCHANGE REPULSION ENERGY 0.0067578764 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0094475559 - - - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.036922 0.219442 0.045904 -A02H2 0.158301 -0.012866 -0.194373 -A03H3 1.578447 -0.511969 -0.189604 -A01O1 3.704721 0.140293 -0.008696 -A02H2 4.613279 0.381452 -0.002429 -A03H3 3.217175 0.941823 0.050654 -A01N1 0.242852 4.653086 -0.074067 -A02H2 -0.599504 4.682122 0.462355 -A03H3 0.905919 5.263052 0.357719 -A04H4 0.604769 3.722824 -0.031812 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119060712 - POLARIZATION ENERGY -0.0009128243 - DISPERSION ENERGY -0.0033865368 - EXCHANGE REPULSION ENERGY 0.0067578764 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0094475559 - - - ENERGY CHANGE -0.0001753468 - RMS GRADIENT 0.0006522395 - MAXIMUM GRADIENT 0.0011883360 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.031314 0.237467 0.037175 -A02H2 0.155732 -0.032008 -0.173571 -A03H3 1.587592 -0.496014 -0.153179 -A01O1 3.709900 0.139101 -0.010640 -A02H2 4.618686 0.379014 0.004336 -A03H3 3.224188 0.930839 0.133957 -A01N1 0.242830 4.639049 -0.072951 -A02H2 -0.594519 4.717262 0.466386 -A03H3 0.938827 5.217397 0.350439 -A04H4 0.555653 3.691515 -0.023181 - - - IND DIPOLES NORM: 0.002164 - IND DIPOLES NORM: 0.000042 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.50897183E-04 -7.24652936E-04 2.02911803E-05 -TORQUE 2.01901215E-04 6.28885984E-05 -1.47506273E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.22379349E-04 1.58175540E-04 -2.39332778E-05 -TORQUE -1.23503570E-04 -1.64994646E-04 -4.22430863E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.85178342E-05 5.66477397E-04 3.64209750E-06 -TORQUE -1.42880512E-04 -3.45567141E-05 3.25128582E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119796022 - POLARIZATION ENERGY -0.0009011293 - DISPERSION ENERGY -0.0033403874 - EXCHANGE REPULSION ENERGY 0.0065866015 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0096345174 - - - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.031314 0.237467 0.037175 -A02H2 0.155732 -0.032008 -0.173571 -A03H3 1.587592 -0.496014 -0.153179 -A01O1 3.709900 0.139101 -0.010640 -A02H2 4.618686 0.379014 0.004336 -A03H3 3.224188 0.930839 0.133957 -A01N1 0.242830 4.639049 -0.072951 -A02H2 -0.594519 4.717262 0.466386 -A03H3 0.938827 5.217397 0.350439 -A04H4 0.555653 3.691515 -0.023181 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119796022 - POLARIZATION ENERGY -0.0009011293 - DISPERSION ENERGY -0.0033403874 - EXCHANGE REPULSION ENERGY 0.0065866015 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0096345174 - - - ENERGY CHANGE -0.0001869615 - RMS GRADIENT 0.0003015113 - MAXIMUM GRADIENT 0.0007246529 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.026118 0.266551 0.031744 -A02H2 0.150214 -0.014251 -0.162208 -A03H3 1.584624 -0.470156 -0.138575 -A01O1 3.713526 0.138278 -0.009969 -A02H2 4.624474 0.369654 0.007711 -A03H3 3.235895 0.927495 0.170808 -A01N1 0.244080 4.612953 -0.072272 -A02H2 -0.579647 4.743382 0.477835 -A03H3 0.980906 5.144854 0.342848 -A04H4 0.496372 3.647287 -0.027621 - - - IND DIPOLES NORM: 0.001092 - IND DIPOLES NORM: 0.000031 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.16711536E-04 -6.37434652E-04 2.86625734E-05 -TORQUE -2.38254336E-04 -2.87205513E-04 1.08652164E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.70203209E-05 3.80697315E-05 -4.04712832E-05 -TORQUE 2.83144837E-04 1.12020302E-04 -1.14724405E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.96912151E-05 5.99364921E-04 1.18087097E-05 -TORQUE -1.71595087E-04 -5.47039643E-05 1.02641025E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119085840 - POLARIZATION ENERGY -0.0008959357 - DISPERSION ENERGY -0.0033002624 - EXCHANGE REPULSION ENERGY 0.0063909338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0097138483 - - - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.026118 0.266551 0.031744 -A02H2 0.150214 -0.014251 -0.162208 -A03H3 1.584624 -0.470156 -0.138575 -A01O1 3.713526 0.138278 -0.009969 -A02H2 4.624474 0.369654 0.007711 -A03H3 3.235895 0.927495 0.170808 -A01N1 0.244080 4.612953 -0.072272 -A02H2 -0.579647 4.743382 0.477835 -A03H3 0.980906 5.144854 0.342848 -A04H4 0.496372 3.647287 -0.027621 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119085840 - POLARIZATION ENERGY -0.0008959357 - DISPERSION ENERGY -0.0033002624 - EXCHANGE REPULSION ENERGY 0.0063909338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0097138483 - - - ENERGY CHANGE -0.0000793309 - RMS GRADIENT 0.0002343450 - MAXIMUM GRADIENT 0.0006374347 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.016480 0.344866 0.021708 -A02H2 0.139357 0.053860 -0.150473 -A03H3 1.575455 -0.396589 -0.124803 -A01O1 3.714385 0.138883 -0.005249 -A02H2 4.633200 0.336798 0.011597 -A03H3 3.267033 0.938071 0.206528 -A01N1 0.251192 4.538108 -0.070652 -A02H2 -0.536102 4.753357 0.505536 -A03H3 1.055727 4.975773 0.328507 -A04H4 0.392164 3.549351 -0.045301 - - - IND DIPOLES NORM: 0.001594 - IND DIPOLES NORM: 0.000077 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.30663588E-05 -5.31438674E-04 6.08184595E-05 -TORQUE -6.53100408E-04 -6.27232809E-04 2.43285341E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.82546293E-04 -1.40303903E-04 -6.78849009E-05 -TORQUE 6.69957935E-04 3.12432164E-04 1.83467386E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.05612652E-04 6.71742578E-04 7.06644140E-06 -TORQUE -1.05601240E-04 -5.40302745E-05 -4.38643652E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0118386720 - POLARIZATION ENERGY -0.0009087050 - DISPERSION ENERGY -0.0032720158 - EXCHANGE REPULSION ENERGY 0.0061676946 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0098516981 - - - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.016480 0.344866 0.021708 -A02H2 0.139357 0.053860 -0.150473 -A03H3 1.575455 -0.396589 -0.124803 -A01O1 3.714385 0.138883 -0.005249 -A02H2 4.633200 0.336798 0.011597 -A03H3 3.267033 0.938071 0.206528 -A01N1 0.251192 4.538108 -0.070652 -A02H2 -0.536102 4.753357 0.505536 -A03H3 1.055727 4.975773 0.328507 -A04H4 0.392164 3.549351 -0.045301 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0118386720 - POLARIZATION ENERGY -0.0009087050 - DISPERSION ENERGY -0.0032720158 - EXCHANGE REPULSION ENERGY 0.0061676946 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0098516981 - - - ENERGY CHANGE -0.0001378499 - RMS GRADIENT 0.0003486826 - MAXIMUM GRADIENT 0.0007069672 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.991874 0.537917 -0.000897 -A02H2 0.107398 0.249455 -0.135679 -A03H3 1.537682 -0.219257 -0.112506 -A01O1 3.709744 0.145364 0.009416 -A02H2 4.642003 0.265674 0.019070 -A03H3 3.333071 0.972849 0.248293 -A01N1 0.277183 4.345777 -0.066543 -A02H2 -0.442423 4.647781 0.557249 -A03H3 1.154919 4.644238 0.305823 -A04H4 0.272152 3.346872 -0.084426 - - - IND DIPOLES NORM: 0.002996 - IND DIPOLES NORM: 0.000167 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.78663137E-04 -3.82478172E-04 1.31557110E-04 -TORQUE -1.13856196E-03 -8.78303103E-04 7.36963713E-06 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 7.97216406E-04 -3.95142469E-04 -9.43169743E-05 -TORQUE 1.07383127E-03 3.60418022E-04 5.60241007E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.18553270E-04 7.77620641E-04 -3.72401354E-05 -TORQUE 2.65582498E-04 2.15418235E-05 -1.68069343E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0116215639 - POLARIZATION ENERGY -0.0009545188 - DISPERSION ENERGY -0.0032772138 - EXCHANGE REPULSION ENERGY 0.0057206762 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0101326204 - - - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.991874 0.537917 -0.000897 -A02H2 0.107398 0.249455 -0.135679 -A03H3 1.537682 -0.219257 -0.112506 -A01O1 3.709744 0.145364 0.009416 -A02H2 4.642003 0.265674 0.019070 -A03H3 3.333071 0.972849 0.248293 -A01N1 0.277183 4.345777 -0.066543 -A02H2 -0.442423 4.647781 0.557249 -A03H3 1.154919 4.644238 0.305823 -A04H4 0.272152 3.346872 -0.084426 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0116215639 - POLARIZATION ENERGY -0.0009545188 - DISPERSION ENERGY -0.0032772138 - EXCHANGE REPULSION ENERGY 0.0057206762 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0101326204 - - - ENERGY CHANGE -0.0002809223 - RMS GRADIENT 0.0007242474 - MAXIMUM GRADIENT 0.0016806934 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.936589 0.978464 -0.051782 -A02H2 0.047285 0.681869 -0.121383 -A03H3 1.476972 0.211074 -0.104457 -A01O1 3.681094 0.171197 0.045493 -A02H2 4.618521 0.102246 0.033233 -A03H3 3.483474 1.055462 0.295886 -A01N1 0.351113 3.893627 -0.055343 -A02H2 -0.279412 4.234679 0.640557 -A03H3 1.283232 4.040675 0.272814 -A04H4 0.207178 2.909293 -0.147674 - - - IND DIPOLES NORM: 0.010424 - IND DIPOLES NORM: 0.000884 - IND DIPOLES NORM: 0.000025 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.26430077E-03 8.60456067E-03 6.36362939E-04 -TORQUE -1.82200244E-03 -1.49018501E-03 -1.73857513E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.62422550E-03 -1.09024172E-03 -1.94108418E-04 -TORQUE 1.13267670E-03 -3.99425656E-04 1.97268473E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.40075268E-04 -7.51431895E-03 -4.42254521E-04 -TORQUE 1.82162222E-03 8.94587707E-04 -9.50636679E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0138308991 - POLARIZATION ENERGY -0.0015718677 - DISPERSION ENERGY -0.0049054062 - EXCHANGE REPULSION ENERGY 0.0124570115 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0078511615 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.974643 0.675498 -0.016768 -A02H2 0.088457 0.383794 -0.131908 -A03H3 1.518530 -0.085597 -0.109486 -A01O1 3.700641 0.153198 0.020661 -A02H2 4.638671 0.214575 0.023580 -A03H3 3.378560 1.002354 0.263298 -A01N1 0.300177 4.204668 -0.063106 -A02H2 -0.392786 4.521149 0.583267 -A03H3 1.197418 4.456018 0.297365 -A04H4 0.251771 3.207653 -0.105211 - - - IND DIPOLES NORM: 0.008213 - IND DIPOLES NORM: 0.000404 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.79248735E-04 -5.17027925E-05 2.27301672E-04 -TORQUE -1.33116439E-03 -9.83224320E-04 -1.76298033E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.03477051E-03 -6.21451882E-04 -1.27515610E-04 -TORQUE 1.14891535E-03 1.82064431E-04 9.28770620E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.55521779E-04 6.73154674E-04 -9.97860620E-05 -TORQUE 7.09412109E-04 1.62362171E-04 -2.55932130E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0117890305 - POLARIZATION ENERGY -0.0010507217 - DISPERSION ENERGY -0.0034387800 - EXCHANGE REPULSION ENERGY 0.0059247955 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0103537366 - - - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.974643 0.675498 -0.016768 -A02H2 0.088457 0.383794 -0.131908 -A03H3 1.518530 -0.085597 -0.109486 -A01O1 3.700641 0.153198 0.020661 -A02H2 4.638671 0.214575 0.023580 -A03H3 3.378560 1.002354 0.263298 -A01N1 0.300177 4.204668 -0.063106 -A02H2 -0.392786 4.521149 0.583267 -A03H3 1.197418 4.456018 0.297365 -A04H4 0.251771 3.207653 -0.105211 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0117890305 - POLARIZATION ENERGY -0.0010507217 - DISPERSION ENERGY -0.0034387800 - EXCHANGE REPULSION ENERGY 0.0059247955 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0103537366 - - - ENERGY CHANGE -0.0002211162 - RMS GRADIENT 0.0010162653 - MAXIMUM GRADIENT 0.0025593213 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.918202 1.071226 -0.064961 -A02H2 0.035231 0.758002 -0.141953 -A03H3 1.473721 0.314989 -0.121334 -A01O1 3.661602 0.188057 0.056497 -A02H2 4.593807 0.067933 0.041092 -A03H3 3.514178 1.092342 0.266757 -A01N1 0.383002 3.783741 -0.050873 -A02H2 -0.325695 4.019724 0.612615 -A03H3 1.262302 4.085733 0.314898 -A04H4 0.408447 2.788604 -0.135788 - - - IND DIPOLES NORM: 0.016142 - IND DIPOLES NORM: 0.001930 - IND DIPOLES NORM: 0.000073 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.98670251E-03 2.52055420E-02 9.61520624E-04 -TORQUE -1.95476736E-03 -1.37387529E-03 -1.84484845E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.66762077E-03 -1.35372541E-03 -1.86624695E-04 -TORQUE 6.75429857E-04 -7.05715201E-04 2.62838155E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.31908173E-03 -2.38518166E-02 -7.74895929E-04 -TORQUE 1.17596825E-03 9.03617953E-04 -1.61794291E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196599946 - POLARIZATION ENERGY -0.0026900293 - DISPERSION ENERGY -0.0064969814 - EXCHANGE REPULSION ENERGY 0.0263793831 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024676221 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.960921 0.771797 -0.028490 -A02H2 0.075427 0.474650 -0.134693 -A03H3 1.507571 0.011624 -0.112069 -A01O1 3.691021 0.161492 0.029393 -A02H2 4.630899 0.178813 0.027260 -A03H3 3.410356 1.027304 0.264491 -A01N1 0.320346 4.102286 -0.060140 -A02H2 -0.377123 4.399332 0.590597 -A03H3 1.213500 4.366124 0.301553 -A04H4 0.289988 3.105050 -0.112630 - - - IND DIPOLES NORM: 0.014512 - IND DIPOLES NORM: 0.000848 - IND DIPOLES NORM: 0.000020 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.83473554E-04 6.31419916E-04 3.17270968E-04 -TORQUE -1.37012650E-03 -9.82478155E-04 -3.89119361E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.14719177E-03 -7.86413995E-04 -1.48579502E-04 -TORQUE 1.06303638E-03 -2.37690318E-05 1.23496252E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -8.63718217E-04 1.54994079E-04 -1.68691466E-04 -TORQUE 1.12784892E-03 3.00711998E-04 -3.10450178E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123761243 - POLARIZATION ENERGY -0.0012005272 - DISPERSION ENERGY -0.0036999012 - EXCHANGE REPULSION ENERGY 0.0067240949 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0105524578 - - - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.960921 0.771797 -0.028490 -A02H2 0.075427 0.474650 -0.134693 -A03H3 1.507571 0.011624 -0.112069 -A01O1 3.691021 0.161492 0.029393 -A02H2 4.630899 0.178813 0.027260 -A03H3 3.410356 1.027304 0.264491 -A01N1 0.320346 4.102286 -0.060140 -A02H2 -0.377123 4.399332 0.590597 -A03H3 1.213500 4.366124 0.301553 -A04H4 0.289988 3.105050 -0.112630 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123761243 - POLARIZATION ENERGY -0.0012005272 - DISPERSION ENERGY -0.0036999012 - EXCHANGE REPULSION ENERGY 0.0067240949 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0105524578 - - - ENERGY CHANGE -0.0001987212 - RMS GRADIENT 0.0012220570 - MAXIMUM GRADIENT 0.0031045018 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.943153 0.867144 -0.042780 -A02H2 0.064816 0.557437 -0.170369 -A03H3 1.504841 0.119890 -0.141736 -A01O1 3.665850 0.180368 0.043932 -A02H2 4.605254 0.146151 0.038994 -A03H3 3.433985 1.077837 0.200334 -A01N1 0.356886 3.986672 -0.054367 -A02H2 -0.417518 4.129882 0.560406 -A03H3 1.156914 4.430495 0.347045 -A04H4 0.538018 3.005237 -0.100543 - - - IND DIPOLES NORM: 0.005858 - IND DIPOLES NORM: 0.000416 - IND DIPOLES NORM: 0.000011 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.80003695E-04 2.57696431E-03 3.81968414E-04 -TORQUE -8.14094013E-04 -3.71164837E-04 5.91845553E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 9.14317202E-04 -1.00542585E-03 -1.28293884E-04 -TORQUE 2.23494776E-04 -4.33508540E-04 1.72510879E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.34313508E-04 -1.57153846E-03 -2.53674530E-04 -TORQUE 1.58404446E-03 2.70074871E-04 -2.87403289E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0149135794 - POLARIZATION ENERGY -0.0016673082 - DISPERSION ENERGY -0.0043098073 - EXCHANGE REPULSION ENERGY 0.0097379791 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0111527158 - - - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.943153 0.867144 -0.042780 -A02H2 0.064816 0.557437 -0.170369 -A03H3 1.504841 0.119890 -0.141736 -A01O1 3.665850 0.180368 0.043932 -A02H2 4.605254 0.146151 0.038994 -A03H3 3.433985 1.077837 0.200334 -A01N1 0.356886 3.986672 -0.054367 -A02H2 -0.417518 4.129882 0.560406 -A03H3 1.156914 4.430495 0.347045 -A04H4 0.538018 3.005237 -0.100543 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0149135794 - POLARIZATION ENERGY -0.0016673082 - DISPERSION ENERGY -0.0043098073 - EXCHANGE REPULSION ENERGY 0.0097379791 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0111527158 - - - ENERGY CHANGE -0.0006002580 - RMS GRADIENT 0.0014023625 - MAXIMUM GRADIENT 0.0028740329 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.947720 0.802297 -0.040811 -A02H2 0.045357 0.639392 -0.247881 -A03H3 1.415148 0.015238 -0.254645 -A01O1 3.628100 0.208456 0.056291 -A02H2 4.567259 0.249139 0.055287 -A03H3 3.324163 1.095381 -0.011989 -A01N1 0.397412 4.004264 -0.047714 -A02H2 -0.380518 3.612224 0.441453 -A03H3 0.689497 4.824575 0.442115 -A04H4 1.146145 3.343420 -0.018733 - - - IND DIPOLES NORM: 0.010219 - IND DIPOLES NORM: 0.000564 - IND DIPOLES NORM: 0.000012 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.42383008E-03 -1.09397654E-03 -3.52085801E-05 -TORQUE 2.00387418E-03 2.34702433E-03 1.65179165E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.43081313E-04 -8.58547761E-05 1.41370034E-04 -TORQUE -1.88508008E-03 -1.02743203E-03 1.31601379E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.80748772E-04 1.17983132E-03 -1.06161454E-04 -TORQUE 8.13249650E-04 -7.54931695E-04 2.57771336E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123108976 - POLARIZATION ENERGY -0.0010577791 - DISPERSION ENERGY -0.0042024292 - EXCHANGE REPULSION ENERGY 0.0068057979 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0107653080 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.945093 0.842179 -0.041932 -A02H2 0.054770 0.588108 -0.204560 -A03H3 1.469790 0.075081 -0.183097 -A01O1 3.651092 0.190925 0.048631 -A02H2 4.591117 0.185718 0.047696 -A03H3 3.390949 1.091654 0.117101 -A01N1 0.372073 3.993561 -0.051834 -A02H2 -0.450148 3.933142 0.512487 -A03H3 1.006328 4.625155 0.391973 -A04H4 0.799221 3.090674 -0.074075 - - - IND DIPOLES NORM: 0.006806 - IND DIPOLES NORM: 0.000457 - IND DIPOLES NORM: 0.000011 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.01607010E-03 7.14552071E-04 1.54715343E-04 -TORQUE 1.83903378E-04 7.50572903E-04 1.35584585E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.00862930E-03 -6.68756708E-04 8.29139455E-06 -TORQUE -6.23500011E-04 -5.26719466E-04 1.07097387E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.44079442E-06 -4.57953635E-05 -1.63006738E-04 -TORQUE 1.28404633E-03 -2.27829404E-04 2.82299034E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146196652 - POLARIZATION ENERGY -0.0015161126 - DISPERSION ENERGY -0.0042818202 - EXCHANGE REPULSION ENERGY 0.0087018990 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117156989 - - - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.945093 0.842179 -0.041932 -A02H2 0.054770 0.588108 -0.204560 -A03H3 1.469790 0.075081 -0.183097 -A01O1 3.651092 0.190925 0.048631 -A02H2 4.591117 0.185718 0.047696 -A03H3 3.390949 1.091654 0.117101 -A01N1 0.372073 3.993561 -0.051834 -A02H2 -0.450148 3.933142 0.512487 -A03H3 1.006328 4.625155 0.391973 -A04H4 0.799221 3.090674 -0.074075 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146196652 - POLARIZATION ENERGY -0.0015161126 - DISPERSION ENERGY -0.0042818202 - EXCHANGE REPULSION ENERGY 0.0087018990 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117156989 - - - ENERGY CHANGE -0.0005629831 - RMS GRADIENT 0.0007402237 - MAXIMUM GRADIENT 0.0013558458 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968460 0.837406 -0.049224 -A02H2 0.057041 0.661672 -0.197908 -A03H3 1.421539 0.026035 -0.190892 -A01O1 3.623717 0.209808 0.048379 -A02H2 4.561036 0.138550 0.042834 -A03H3 3.427796 1.122631 0.158128 -A01N1 0.378971 3.978061 -0.048140 -A02H2 -0.457461 3.910768 0.494086 -A03H3 0.979651 4.644799 0.390949 -A04H4 0.834573 3.089191 -0.025903 - - - IND DIPOLES NORM: 0.002679 - IND DIPOLES NORM: 0.000112 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.06344253E-03 -7.46812680E-04 -1.48433976E-04 -TORQUE 9.04827469E-05 1.44850796E-03 -2.53635472E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.12602701E-03 6.96504374E-04 2.39625935E-04 -TORQUE 5.65811773E-05 1.62819667E-04 -2.35796171E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.25844751E-05 5.03083059E-05 -9.11919587E-05 -TORQUE 8.03401469E-04 -5.29224224E-04 -1.30193708E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146920060 - POLARIZATION ENERGY -0.0015018676 - DISPERSION ENERGY -0.0045024227 - EXCHANGE REPULSION ENERGY 0.0089687916 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117275047 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.957163 0.839778 -0.045689 -A02H2 0.055079 0.625829 -0.201076 -A03H3 1.445433 0.049059 -0.187220 -A01O1 3.636950 0.200621 0.048483 -A02H2 4.576162 0.161288 0.045545 -A03H3 3.409817 1.108387 0.138179 -A01N1 0.375612 3.985565 -0.049945 -A02H2 -0.454003 3.921806 0.503074 -A03H3 0.992721 4.635455 0.391615 -A04H4 0.817636 3.089591 -0.049268 - - - IND DIPOLES NORM: 0.001296 - IND DIPOLES NORM: 0.000056 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.11911533E-03 -3.72396393E-05 -6.69325262E-06 -TORQUE 1.15081998E-04 1.11031083E-03 -6.90364005E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.14595321E-03 3.52308991E-05 1.27715336E-04 -TORQUE -2.66792555E-04 -1.88872547E-04 -7.60561128E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.68378795E-05 2.00874022E-06 -1.21022083E-04 -TORQUE 1.01674219E-03 -3.81688695E-04 -4.82164625E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147234700 - POLARIZATION ENERGY -0.0015140881 - DISPERSION ENERGY -0.0043928859 - EXCHANGE REPULSION ENERGY 0.0088220367 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118084074 - - - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.957163 0.839778 -0.045689 -A02H2 0.055079 0.625829 -0.201076 -A03H3 1.445433 0.049059 -0.187220 -A01O1 3.636950 0.200621 0.048483 -A02H2 4.576162 0.161288 0.045545 -A03H3 3.409817 1.108387 0.138179 -A01N1 0.375612 3.985565 -0.049945 -A02H2 -0.454003 3.921806 0.503074 -A03H3 0.992721 4.635455 0.391615 -A04H4 0.817636 3.089591 -0.049268 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147234700 - POLARIZATION ENERGY -0.0015140881 - DISPERSION ENERGY -0.0043928859 - EXCHANGE REPULSION ENERGY 0.0088220367 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118084074 - - - ENERGY CHANGE -0.0000927085 - RMS GRADIENT 0.0005637198 - MAXIMUM GRADIENT 0.0011459532 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968754 0.832138 -0.045633 -A02H2 0.068016 0.614339 -0.203464 -A03H3 1.460950 0.043886 -0.187325 -A01O1 3.626219 0.202507 0.046654 -A02H2 4.565610 0.167720 0.043547 -A03H3 3.394704 1.107970 0.147709 -A01N1 0.375236 3.990545 -0.048995 -A02H2 -0.458775 3.939289 0.498687 -A03H3 0.993029 4.642705 0.388240 -A04H4 0.811798 3.092042 -0.032861 - - - IND DIPOLES NORM: 0.000660 - IND DIPOLES NORM: 0.000031 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.04586657E-04 -1.93044277E-04 5.30466854E-06 -TORQUE -4.69003957E-06 9.65240047E-04 -1.84174356E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.49808366E-04 3.61541780E-05 7.74986618E-05 -TORQUE -1.89353525E-04 -1.67447490E-04 -6.71385075E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.52217098E-05 1.56890099E-04 -8.28033303E-05 -TORQUE 8.00504861E-04 -4.24986319E-04 1.67709087E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150499907 - POLARIZATION ENERGY -0.0015478853 - DISPERSION ENERGY -0.0044937132 - EXCHANGE REPULSION ENERGY 0.0092291263 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118624629 - - - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.968754 0.832138 -0.045633 -A02H2 0.068016 0.614339 -0.203464 -A03H3 1.460950 0.043886 -0.187325 -A01O1 3.626219 0.202507 0.046654 -A02H2 4.565610 0.167720 0.043547 -A03H3 3.394704 1.107970 0.147709 -A01N1 0.375236 3.990545 -0.048995 -A02H2 -0.458775 3.939289 0.498687 -A03H3 0.993029 4.642705 0.388240 -A04H4 0.811798 3.092042 -0.032861 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150499907 - POLARIZATION ENERGY -0.0015478853 - DISPERSION ENERGY -0.0044937132 - EXCHANGE REPULSION ENERGY 0.0092291263 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118624629 - - - ENERGY CHANGE -0.0000540555 - RMS GRADIENT 0.0003456364 - MAXIMUM GRADIENT 0.0006713851 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.982075 0.829899 -0.046491 -A02H2 0.079928 0.625873 -0.214354 -A03H3 1.465554 0.037924 -0.197152 -A01O1 3.611885 0.206196 0.044792 -A02H2 4.551849 0.194430 0.042663 -A03H3 3.358166 1.104191 0.158395 -A01N1 0.378889 3.986108 -0.046590 -A02H2 -0.463697 3.942497 0.488483 -A03H3 0.985061 4.653133 0.384442 -A04H4 0.821044 3.091352 -0.001132 - - - IND DIPOLES NORM: 0.000957 - IND DIPOLES NORM: 0.000032 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.87071423E-04 -2.07035471E-04 2.55814812E-05 -TORQUE -1.03585645E-04 8.86659836E-04 4.02913763E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.53553647E-04 3.19627138E-06 1.35163696E-05 -TORQUE -1.41121141E-04 -1.86820915E-04 -3.07041807E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -3.35177760E-05 2.03839200E-04 -3.90978508E-05 -TORQUE 5.24660920E-04 -5.50768131E-04 5.44970689E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154973742 - POLARIZATION ENERGY -0.0015810615 - DISPERSION ENERGY -0.0046824104 - EXCHANGE REPULSION ENERGY 0.0098553366 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119055095 - - - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.982075 0.829899 -0.046491 -A02H2 0.079928 0.625873 -0.214354 -A03H3 1.465554 0.037924 -0.197152 -A01O1 3.611885 0.206196 0.044792 -A02H2 4.551849 0.194430 0.042663 -A03H3 3.358166 1.104191 0.158395 -A01N1 0.378889 3.986108 -0.046590 -A02H2 -0.463697 3.942497 0.488483 -A03H3 0.985061 4.653133 0.384442 -A04H4 0.821044 3.091352 -0.001132 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154973742 - POLARIZATION ENERGY -0.0015810615 - DISPERSION ENERGY -0.0046824104 - EXCHANGE REPULSION ENERGY 0.0098553366 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119055095 - - - ENERGY CHANGE -0.0000430466 - RMS GRADIENT 0.0002173310 - MAXIMUM GRADIENT 0.0004714094 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.987244 0.832758 -0.047245 -A02H2 0.082731 0.651576 -0.228087 -A03H3 1.455567 0.034342 -0.211199 -A01O1 3.605312 0.208845 0.043807 -A02H2 4.545277 0.220710 0.043042 -A03H3 3.328958 1.099029 0.165775 -A01N1 0.383115 3.977636 -0.044338 -A02H2 -0.465366 3.935970 0.481494 -A03H3 0.978340 4.657448 0.381946 -A04H4 0.832404 3.087757 0.022083 - - - IND DIPOLES NORM: 0.000916 - IND DIPOLES NORM: 0.000057 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.80141342E-04 -1.21123414E-04 3.27492412E-05 -TORQUE -1.05917329E-04 9.53513906E-04 4.36731248E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.58199314E-04 -1.63891897E-05 -8.47071284E-06 -TORQUE -1.44415005E-04 -2.23474057E-04 3.08740018E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.19420281E-05 1.37512604E-04 -2.42785284E-05 -TORQUE 4.05956424E-04 -6.64163648E-04 -1.79852304E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156893120 - POLARIZATION ENERGY -0.0015836578 - DISPERSION ENERGY -0.0047973294 - EXCHANGE REPULSION ENERGY 0.0101408804 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119294188 - - - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.987244 0.832758 -0.047245 -A02H2 0.082731 0.651576 -0.228087 -A03H3 1.455567 0.034342 -0.211199 -A01O1 3.605312 0.208845 0.043807 -A02H2 4.545277 0.220710 0.043042 -A03H3 3.328958 1.099029 0.165775 -A01N1 0.383115 3.977636 -0.044338 -A02H2 -0.465366 3.935970 0.481494 -A03H3 0.978340 4.657448 0.381946 -A04H4 0.832404 3.087757 0.022083 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156893120 - POLARIZATION ENERGY -0.0015836578 - DISPERSION ENERGY -0.0047973294 - EXCHANGE REPULSION ENERGY 0.0101408804 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119294188 - - - ENERGY CHANGE -0.0000239093 - RMS GRADIENT 0.0002204451 - MAXIMUM GRADIENT 0.0005161189 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.988656 0.841521 -0.047968 -A02H2 0.085495 0.696624 -0.264717 -A03H3 1.439951 0.040194 -0.242600 -A01O1 3.599291 0.213507 0.042192 -A02H2 4.538629 0.249811 0.043012 -A03H3 3.299764 1.093510 0.182022 -A01N1 0.390564 3.960015 -0.039838 -A02H2 -0.464406 3.918883 0.475420 -A03H3 0.970907 4.657292 0.378685 -A04H4 0.850574 3.078007 0.052947 - - - IND DIPOLES NORM: 0.001330 - IND DIPOLES NORM: 0.000060 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 4.17676625E-04 7.57094178E-05 5.51737829E-05 -TORQUE -3.92163303E-05 1.11384607E-03 3.22975463E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.25625646E-04 -1.64861214E-05 -2.55811822E-05 -TORQUE -2.06740448E-04 -2.90892284E-04 3.66880375E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.94902100E-06 -5.92232964E-05 -2.95926007E-05 -TORQUE 3.83183654E-04 -8.24708364E-04 -2.00765695E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0159294407 - POLARIZATION ENERGY -0.0015974845 - DISPERSION ENERGY -0.0049369780 - EXCHANGE REPULSION ENERGY 0.0104936725 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119702308 - - - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.988656 0.841521 -0.047968 -A02H2 0.085495 0.696624 -0.264717 -A03H3 1.439951 0.040194 -0.242600 -A01O1 3.599291 0.213507 0.042192 -A02H2 4.538629 0.249811 0.043012 -A03H3 3.299764 1.093510 0.182022 -A01N1 0.390564 3.960015 -0.039838 -A02H2 -0.464406 3.918883 0.475420 -A03H3 0.970907 4.657292 0.378685 -A04H4 0.850574 3.078007 0.052947 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0159294407 - POLARIZATION ENERGY -0.0015974845 - DISPERSION ENERGY -0.0049369780 - EXCHANGE REPULSION ENERGY 0.0104936725 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119702308 - - - ENERGY CHANGE -0.0000408120 - RMS GRADIENT 0.0002612414 - MAXIMUM GRADIENT 0.0005575674 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.985213 0.859917 -0.049415 -A02H2 0.108836 0.813458 -0.386283 -A03H3 1.417739 0.072460 -0.326014 -A01O1 3.588884 0.225006 0.036565 -A02H2 4.525611 0.303702 0.041536 -A03H3 3.250022 1.077832 0.240368 -A01N1 0.407727 3.919605 -0.026150 -A02H2 -0.460666 3.874334 0.465786 -A03H3 0.951781 4.656127 0.373471 -A04H4 0.893554 3.059574 0.123761 - - - IND DIPOLES NORM: 0.003486 - IND DIPOLES NORM: 0.000133 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 5.13016989E-04 4.44960018E-04 2.22918461E-04 -TORQUE 7.43693309E-05 1.30206443E-03 3.30316555E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -6.11135864E-04 2.42839516E-05 -1.05992599E-04 -TORQUE -3.02408771E-04 -4.41680061E-04 9.04317196E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 9.81188757E-05 -4.69243969E-04 -1.16925862E-04 -TORQUE 7.05143580E-04 -1.14324311E-03 -6.45096486E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0165467520 - POLARIZATION ENERGY -0.0016563619 - DISPERSION ENERGY -0.0052286064 - EXCHANGE REPULSION ENERGY 0.0113410282 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0120906921 - - - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.985213 0.859917 -0.049415 -A02H2 0.108836 0.813458 -0.386283 -A03H3 1.417739 0.072460 -0.326014 -A01O1 3.588884 0.225006 0.036565 -A02H2 4.525611 0.303702 0.041536 -A03H3 3.250022 1.077832 0.240368 -A01N1 0.407727 3.919605 -0.026150 -A02H2 -0.460666 3.874334 0.465786 -A03H3 0.951781 4.656127 0.373471 -A04H4 0.893554 3.059574 0.123761 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0165467520 - POLARIZATION ENERGY -0.0016563619 - DISPERSION ENERGY -0.0052286064 - EXCHANGE REPULSION ENERGY 0.0113410282 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0120906921 - - - ENERGY CHANGE -0.0001204612 - RMS GRADIENT 0.0004874320 - MAXIMUM GRADIENT 0.0009767119 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.863730 1.097261 -0.225075 -A02H2 1.708134 1.482759 -0.373564 -A03H3 0.989072 0.165980 -0.251159 -A01O1 3.476970 0.376823 -0.021627 -A02H2 4.310271 0.781219 0.138837 -A03H3 2.931352 0.593320 0.712610 -A01N1 0.613898 3.524513 0.148437 -A02H2 -0.304121 3.131205 0.121888 -A03H3 0.548500 4.436086 0.552064 -A04H4 1.175616 2.958929 0.750719 - - - IND DIPOLES NORM: 0.037648 - IND DIPOLES NORM: 0.002857 - IND DIPOLES NORM: 0.000038 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.12053068E-02 1.37030634E-02 1.24988179E-02 -TORQUE 1.92412898E-03 -2.32896050E-02 -7.96013025E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.14480910E-02 3.84446709E-03 -7.35619442E-03 -TORQUE -7.03744300E-03 -1.62041748E-02 2.90437627E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.42784164E-04 -1.75475305E-02 -5.14262347E-03 -TORQUE 7.14475311E-03 1.23883470E-02 -9.26391875E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0205526165 - POLARIZATION ENERGY -0.0021509345 - DISPERSION ENERGY -0.0107529256 - EXCHANGE REPULSION ENERGY 0.0345822636 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0011257870 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.960523 0.900299 -0.063914 -A02H2 0.326317 1.191370 -0.693783 -A03H3 1.405477 0.169737 -0.453746 -A01O1 3.562835 0.258250 0.020928 -A02H2 4.484911 0.439264 0.047081 -A03H3 3.134926 1.006623 0.395769 -A01N1 0.456122 3.816308 0.014566 -A02H2 -0.453162 3.721805 0.417589 -A03H3 0.870855 4.649257 0.378362 -A04H4 1.009099 3.039500 0.312798 - - - IND DIPOLES NORM: 0.038016 - IND DIPOLES NORM: 0.002172 - IND DIPOLES NORM: 0.000022 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.26196648E-03 9.43422931E-04 1.56403664E-03 -TORQUE 3.06330429E-04 1.03498197E-04 1.61638901E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.62761008E-03 3.24532545E-04 -6.54304090E-04 -TORQUE -1.47555823E-04 -9.57112373E-04 2.32623763E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.65643605E-04 -1.26795548E-03 -9.09732551E-04 -TORQUE 3.81845420E-03 -8.89511304E-04 -1.89893865E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190919873 - POLARIZATION ENERGY -0.0018955898 - DISPERSION ENERGY -0.0061158071 - EXCHANGE REPULSION ENERGY 0.0146569854 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124463988 - - - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.960523 0.900299 -0.063914 -A02H2 0.326317 1.191370 -0.693783 -A03H3 1.405477 0.169737 -0.453746 -A01O1 3.562835 0.258250 0.020928 -A02H2 4.484911 0.439264 0.047081 -A03H3 3.134926 1.006623 0.395769 -A01N1 0.456122 3.816308 0.014566 -A02H2 -0.453162 3.721805 0.417589 -A03H3 0.870855 4.649257 0.378362 -A04H4 1.009099 3.039500 0.312798 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190919873 - POLARIZATION ENERGY -0.0018955898 - DISPERSION ENERGY -0.0061158071 - EXCHANGE REPULSION ENERGY 0.0146569854 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124463988 - - - ENERGY CHANGE -0.0003557067 - RMS GRADIENT 0.0015116414 - MAXIMUM GRADIENT 0.0026276101 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.843533 1.166468 -0.293731 -A02H2 1.734542 1.315841 -0.033988 -A03H3 0.710276 0.236477 -0.261571 -A01O1 3.467263 0.410620 -0.023030 -A02H2 4.281904 0.840055 0.165707 -A03H3 2.931825 0.509017 0.743324 -A01N1 0.662455 3.449259 0.193464 -A02H2 -0.117993 2.849916 0.020709 -A03H3 0.319892 4.292478 0.605518 -A04H4 1.257077 2.999227 0.858334 - - - IND DIPOLES NORM: 0.049656 - IND DIPOLES NORM: 0.005322 - IND DIPOLES NORM: 0.000231 - IND DIPOLES NORM: 0.000012 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.33510645E-02 2.77078912E-02 1.91868118E-02 -TORQUE 1.78741057E-03 -2.28045854E-02 -1.98006538E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.86775561E-02 8.52676687E-03 -1.05111241E-02 -TORQUE -1.02622701E-02 -2.49129107E-02 -2.17646022E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.32649160E-03 -3.62346581E-02 -8.67568770E-03 -TORQUE 1.91107459E-03 5.89665275E-03 1.00760008E-02 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0192419741 - POLARIZATION ENERGY -0.0033942819 - DISPERSION ENERGY -0.0132640363 - EXCHANGE REPULSION ENERGY 0.0536886961 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0177884038 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.940493 0.921446 -0.079018 -A02H2 0.510152 1.367611 -0.785713 -A03H3 1.399898 0.196967 -0.463402 -A01O1 3.552110 0.275102 0.014706 -A02H2 4.464378 0.498352 0.054702 -A03H3 3.090911 0.963506 0.458632 -A01N1 0.481145 3.767704 0.035113 -A02H2 -0.444226 3.622520 0.382629 -A03H3 0.811452 4.641317 0.389869 -A04H4 1.065835 3.044473 0.400120 - - - IND DIPOLES NORM: 0.050854 - IND DIPOLES NORM: 0.003331 - IND DIPOLES NORM: 0.000049 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.57257776E-03 1.16124534E-03 2.58748375E-03 -TORQUE 1.06744575E-03 -1.66839898E-03 1.97023170E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.01137626E-03 5.91016223E-04 -1.05895087E-03 -TORQUE -3.26587140E-04 -1.31284325E-03 2.79966800E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.38798496E-04 -1.75226156E-03 -1.52853288E-03 -TORQUE 5.78011933E-03 2.22014466E-04 -2.47343616E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0205238352 - POLARIZATION ENERGY -0.0019842516 - DISPERSION ENERGY -0.0065750057 - EXCHANGE REPULSION ENERGY 0.0166188245 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124642679 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.951512 0.909871 -0.070384 -A02H2 0.406072 1.276798 -0.742347 -A03H3 1.403398 0.184645 -0.462201 -A01O1 3.557835 0.266064 0.018002 -A02H2 4.475547 0.467153 0.050315 -A03H3 3.113784 0.987338 0.425748 -A01N1 0.467757 3.793446 0.024135 -A02H2 -0.449659 3.676129 0.401945 -A03H3 0.843545 4.646695 0.383169 -A04H4 1.036862 3.041543 0.354159 - - - IND DIPOLES NORM: 0.003251 - IND DIPOLES NORM: 0.000170 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.81459863E-03 9.95993263E-04 2.00011234E-03 -TORQUE 5.79110708E-04 -5.98593763E-04 1.81711605E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.22692060E-03 4.52959921E-04 -8.20866777E-04 -TORQUE -1.89629265E-04 -1.07171211E-03 2.51600802E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.12321968E-04 -1.44895318E-03 -1.17924556E-03 -TORQUE 4.74445944E-03 -4.76261703E-04 -2.14639005E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0197470438 - POLARIZATION ENERGY -0.0019385955 - DISPERSION ENERGY -0.0063246146 - EXCHANGE REPULSION ENERGY 0.0155112840 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124989700 - - - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.951512 0.909871 -0.070384 -A02H2 0.406072 1.276798 -0.742347 -A03H3 1.403398 0.184645 -0.462201 -A01O1 3.557835 0.266064 0.018002 -A02H2 4.475547 0.467153 0.050315 -A03H3 3.113784 0.987338 0.425748 -A01N1 0.467757 3.793446 0.024135 -A02H2 -0.449659 3.676129 0.401945 -A03H3 0.843545 4.646695 0.383169 -A04H4 1.036862 3.041543 0.354159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0197470438 - POLARIZATION ENERGY -0.0019385955 - DISPERSION ENERGY -0.0063246146 - EXCHANGE REPULSION ENERGY 0.0155112840 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124989700 - - - ENERGY CHANGE -0.0000525712 - RMS GRADIENT 0.0018009850 - MAXIMUM GRADIENT 0.0032269206 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.925443 0.928746 -0.088923 -A02H2 0.526061 1.387268 -0.805809 -A03H3 1.381788 0.197148 -0.463340 -A01O1 3.562194 0.275081 0.016513 -A02H2 4.475725 0.493258 0.055682 -A03H3 3.106601 0.957797 0.474781 -A01N1 0.485432 3.760166 0.042498 -A02H2 -0.441318 3.587298 0.373264 -A03H3 0.779322 4.647627 0.394915 -A04H4 1.086519 3.060369 0.426081 - - - IND DIPOLES NORM: 0.004284 - IND DIPOLES NORM: 0.000225 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.33651464E-03 8.78679506E-04 2.05919007E-03 -TORQUE 7.14187696E-04 -1.20140610E-03 1.75549274E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.87995915E-03 6.32378809E-04 -7.34949378E-04 -TORQUE -8.32513471E-05 -6.90401035E-04 2.03598215E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.43444510E-04 -1.51105832E-03 -1.32424069E-03 -TORQUE 5.18066877E-03 1.07501506E-04 -2.11588934E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0200534150 - POLARIZATION ENERGY -0.0018655457 - DISPERSION ENERGY -0.0064478010 - EXCHANGE REPULSION ENERGY 0.0155889915 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0127777701 - - - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.925443 0.928746 -0.088923 -A02H2 0.526061 1.387268 -0.805809 -A03H3 1.381788 0.197148 -0.463340 -A01O1 3.562194 0.275081 0.016513 -A02H2 4.475725 0.493258 0.055682 -A03H3 3.106601 0.957797 0.474781 -A01N1 0.485432 3.760166 0.042498 -A02H2 -0.441318 3.587298 0.373264 -A03H3 0.779322 4.647627 0.394915 -A04H4 1.086519 3.060369 0.426081 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0200534150 - POLARIZATION ENERGY -0.0018655457 - DISPERSION ENERGY -0.0064478010 - EXCHANGE REPULSION ENERGY 0.0155889915 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0127777701 - - - ENERGY CHANGE -0.0002788001 - RMS GRADIENT 0.0017078331 - MAXIMUM GRADIENT 0.0028799591 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.861757 1.000596 -0.182257 -A02H2 1.055628 1.580124 -0.896565 -A03H3 1.189882 0.155248 -0.430040 -A01O1 3.571332 0.294744 0.009976 -A02H2 4.468146 0.566626 0.084003 -A03H3 3.082322 0.827251 0.610791 -A01N1 0.533717 3.672992 0.128070 -A02H2 -0.326715 3.178802 0.244643 -A03H3 0.393994 4.613965 0.433362 -A04H4 1.215661 3.252082 0.724680 - - - IND DIPOLES NORM: 0.016490 - IND DIPOLES NORM: 0.000790 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.25658078E-03 2.16207983E-05 -2.99834974E-05 -TORQUE -1.26385492E-03 -1.18017762E-03 -4.33662014E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.64543668E-03 5.90763013E-04 5.55140896E-05 -TORQUE 1.45928302E-04 5.56335245E-04 1.50054911E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.88855893E-04 -6.12383812E-04 -2.55305922E-05 -TORQUE 1.14109249E-03 1.49622240E-03 -5.35491577E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0199496420 - POLARIZATION ENERGY -0.0015245503 - DISPERSION ENERGY -0.0068210635 - EXCHANGE REPULSION ENERGY 0.0148063338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0134889221 - - - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.861757 1.000596 -0.182257 -A02H2 1.055628 1.580124 -0.896565 -A03H3 1.189882 0.155248 -0.430040 -A01O1 3.571332 0.294744 0.009976 -A02H2 4.468146 0.566626 0.084003 -A03H3 3.082322 0.827251 0.610791 -A01N1 0.533717 3.672992 0.128070 -A02H2 -0.326715 3.178802 0.244643 -A03H3 0.393994 4.613965 0.433362 -A04H4 1.215661 3.252082 0.724680 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0199496420 - POLARIZATION ENERGY -0.0015245503 - DISPERSION ENERGY -0.0068210635 - EXCHANGE REPULSION ENERGY 0.0148063338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0134889221 - - - ENERGY CHANGE -0.0007111520 - RMS GRADIENT 0.0009061549 - MAXIMUM GRADIENT 0.0016454367 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.860947 0.975908 -0.140792 -A02H2 0.812943 1.599496 -0.842582 -A03H3 1.270490 0.207929 -0.495980 -A01O1 3.602578 0.265744 0.005754 -A02H2 4.524754 0.441671 0.053882 -A03H3 3.181268 0.909307 0.546123 -A01N1 0.504819 3.718205 0.100342 -A02H2 -0.350783 3.226172 0.255275 -A03H3 0.376531 4.663344 0.397682 -A04H4 1.208237 3.305072 0.677126 - - - IND DIPOLES NORM: 0.005694 - IND DIPOLES NORM: 0.000246 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.96848536E-04 -7.92367492E-04 5.28395537E-04 -TORQUE 2.70537655E-03 9.68435541E-04 6.42934834E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.94941094E-05 8.21426483E-04 3.46165803E-04 -TORQUE -2.10596688E-04 1.25010709E-03 -3.89113106E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.04634265E-03 -2.90589909E-05 -8.74561339E-04 -TORQUE 2.83447782E-03 -4.62409189E-04 9.61122217E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0186588806 - POLARIZATION ENERGY -0.0013701386 - DISPERSION ENERGY -0.0061930871 - EXCHANGE REPULSION ENERGY 0.0125743352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0136477712 - - - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.860947 0.975908 -0.140792 -A02H2 0.812943 1.599496 -0.842582 -A03H3 1.270490 0.207929 -0.495980 -A01O1 3.602578 0.265744 0.005754 -A02H2 4.524754 0.441671 0.053882 -A03H3 3.181268 0.909307 0.546123 -A01N1 0.504819 3.718205 0.100342 -A02H2 -0.350783 3.226172 0.255275 -A03H3 0.376531 4.663344 0.397682 -A04H4 1.208237 3.305072 0.677126 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0186588806 - POLARIZATION ENERGY -0.0013701386 - DISPERSION ENERGY -0.0061930871 - EXCHANGE REPULSION ENERGY 0.0125743352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0136477712 - - - ENERGY CHANGE -0.0001588491 - RMS GRADIENT 0.0009403939 - MAXIMUM GRADIENT 0.0029402051 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.858820 0.993038 -0.154876 -A02H2 0.885746 1.587940 -0.882228 -A03H3 1.241343 0.188790 -0.455768 -A01O1 3.611131 0.258925 0.002231 -A02H2 4.530058 0.448278 0.060485 -A03H3 3.176520 0.880748 0.557320 -A01N1 0.497772 3.711831 0.115278 -A02H2 -0.367220 3.231266 0.253126 -A03H3 0.376573 4.658319 0.411297 -A04H4 1.184327 3.288635 0.704942 - - - IND DIPOLES NORM: 0.002130 - IND DIPOLES NORM: 0.000111 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.65513483E-04 -7.26398090E-04 -1.00542470E-04 -TORQUE 1.95000232E-04 5.19845743E-05 2.62765064E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.74483082E-05 5.91281380E-04 3.23870459E-04 -TORQUE 1.30824712E-04 1.11620029E-03 1.34844630E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.08065175E-04 1.35116710E-04 -2.23327989E-04 -TORQUE 1.61926615E-03 1.41832424E-04 2.08393948E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0187402501 - POLARIZATION ENERGY -0.0013716243 - DISPERSION ENERGY -0.0062024833 - EXCHANGE REPULSION ENERGY 0.0124749173 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0138394405 - - - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.858820 0.993038 -0.154876 -A02H2 0.885746 1.587940 -0.882228 -A03H3 1.241343 0.188790 -0.455768 -A01O1 3.611131 0.258925 0.002231 -A02H2 4.530058 0.448278 0.060485 -A03H3 3.176520 0.880748 0.557320 -A01N1 0.497772 3.711831 0.115278 -A02H2 -0.367220 3.231266 0.253126 -A03H3 0.376573 4.658319 0.411297 -A04H4 1.184327 3.288635 0.704942 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0187402501 - POLARIZATION ENERGY -0.0013716243 - DISPERSION ENERGY -0.0062024833 - EXCHANGE REPULSION ENERGY 0.0124749173 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0138394405 - - - ENERGY CHANGE -0.0001916693 - RMS GRADIENT 0.0004065697 - MAXIMUM GRADIENT 0.0007655135 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.863135 1.015180 -0.161691 -A02H2 0.955611 1.603491 -0.889023 -A03H3 1.223139 0.192217 -0.438829 -A01O1 3.619485 0.245177 -0.005793 -A02H2 4.539186 0.427273 0.062507 -A03H3 3.184490 0.863661 0.552715 -A01N1 0.485255 3.705560 0.128845 -A02H2 -0.367080 3.195420 0.235795 -A03H3 0.318276 4.649612 0.409986 -A04H4 1.161328 3.312454 0.750576 - - - IND DIPOLES NORM: 0.001808 - IND DIPOLES NORM: 0.000087 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -8.16858689E-04 -3.22116768E-04 -3.15677303E-04 -TORQUE -6.69387904E-04 -2.79773749E-04 6.17654228E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.99282175E-04 4.12433238E-04 2.80003797E-04 -TORQUE 1.08214037E-04 8.68805184E-04 3.78474352E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.17576513E-04 -9.03164709E-05 3.56735060E-05 -TORQUE 8.78805882E-04 2.74330197E-04 2.27605346E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190086241 - POLARIZATION ENERGY -0.0013833207 - DISPERSION ENERGY -0.0062958784 - EXCHANGE REPULSION ENERGY 0.0127595729 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0139282503 - - - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.863135 1.015180 -0.161691 -A02H2 0.955611 1.603491 -0.889023 -A03H3 1.223139 0.192217 -0.438829 -A01O1 3.619485 0.245177 -0.005793 -A02H2 4.539186 0.427273 0.062507 -A03H3 3.184490 0.863661 0.552715 -A01N1 0.485255 3.705560 0.128845 -A02H2 -0.367080 3.195420 0.235795 -A03H3 0.318276 4.649612 0.409986 -A04H4 1.161328 3.312454 0.750576 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190086241 - POLARIZATION ENERGY -0.0013833207 - DISPERSION ENERGY -0.0062958784 - EXCHANGE REPULSION ENERGY 0.0127595729 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0139282503 - - - ENERGY CHANGE -0.0000888098 - RMS GRADIENT 0.0003681679 - MAXIMUM GRADIENT 0.0008168587 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.912765 1.048175 -0.151219 -A02H2 0.984427 1.618684 -0.894898 -A03H3 1.241807 0.211597 -0.426070 -A01O1 3.641229 0.191268 -0.029202 -A02H2 4.571261 0.302835 0.049964 -A03H3 3.247749 0.862721 0.498054 -A01N1 0.416687 3.727371 0.144844 -A02H2 -0.457562 3.249373 0.218081 -A03H3 0.269966 4.681847 0.400978 -A04H4 1.046944 3.322844 0.806123 - - - IND DIPOLES NORM: 0.001858 - IND DIPOLES NORM: 0.000088 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.93458618E-04 -6.77946307E-04 -9.62544433E-04 -TORQUE -1.99003020E-03 -3.69412908E-04 -6.70319854E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 3.76455390E-04 3.87834554E-04 3.02858761E-04 -TORQUE 1.00150819E-04 9.93469967E-04 5.21383342E-06 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.17003228E-04 2.90111754E-04 6.59685672E-04 -TORQUE -6.35344529E-04 -5.36736829E-05 -5.04533313E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0189627215 - POLARIZATION ENERGY -0.0013771792 - DISPERSION ENERGY -0.0061445716 - EXCHANGE REPULSION ENERGY 0.0123515198 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0141329525 - - - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.912765 1.048175 -0.151219 -A02H2 0.984427 1.618684 -0.894898 -A03H3 1.241807 0.211597 -0.426070 -A01O1 3.641229 0.191268 -0.029202 -A02H2 4.571261 0.302835 0.049964 -A03H3 3.247749 0.862721 0.498054 -A01N1 0.416687 3.727371 0.144844 -A02H2 -0.457562 3.249373 0.218081 -A03H3 0.269966 4.681847 0.400978 -A04H4 1.046944 3.322844 0.806123 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0189627215 - POLARIZATION ENERGY -0.0013771792 - DISPERSION ENERGY -0.0061445716 - EXCHANGE REPULSION ENERGY 0.0123515198 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0141329525 - - - ENERGY CHANGE -0.0002047022 - RMS GRADIENT 0.0006831780 - MAXIMUM GRADIENT 0.0021223339 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.985166 1.107150 -0.118025 -A02H2 0.968535 1.694115 -0.852103 -A03H3 1.311729 0.287149 -0.441490 -A01O1 3.674205 0.103299 -0.064780 -A02H2 4.606003 0.164694 0.043187 -A03H3 3.305240 0.836329 0.393703 -A01N1 0.316790 3.751760 0.152616 -A02H2 -0.562855 3.281941 0.213035 -A03H3 0.168764 4.715224 0.371664 -A04H4 0.922139 3.365859 0.847446 - - - IND DIPOLES NORM: 0.003312 - IND DIPOLES NORM: 0.000129 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -6.86971987E-04 -5.49440841E-05 -4.93108321E-04 -TORQUE -1.77070754E-03 -1.09703152E-03 5.51717452E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.58162337E-04 2.48145189E-07 -1.73171230E-04 -TORQUE -7.51543574E-04 -9.39249311E-05 4.57733949E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.28809650E-04 5.46959389E-05 6.66279551E-04 -TORQUE -1.10156171E-03 -8.80830642E-04 -6.04723686E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196264394 - POLARIZATION ENERGY -0.0014603932 - DISPERSION ENERGY -0.0061208926 - EXCHANGE REPULSION ENERGY 0.0128014680 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0144062572 - - - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.985166 1.107150 -0.118025 -A02H2 0.968535 1.694115 -0.852103 -A03H3 1.311729 0.287149 -0.441490 -A01O1 3.674205 0.103299 -0.064780 -A02H2 4.606003 0.164694 0.043187 -A03H3 3.305240 0.836329 0.393703 -A01N1 0.316790 3.751760 0.152616 -A02H2 -0.562855 3.281941 0.213035 -A03H3 0.168764 4.715224 0.371664 -A04H4 0.922139 3.365859 0.847446 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196264394 - POLARIZATION ENERGY -0.0014603932 - DISPERSION ENERGY -0.0061208926 - EXCHANGE REPULSION ENERGY 0.0128014680 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0144062572 - - - ENERGY CHANGE -0.0002733047 - RMS GRADIENT 0.0006722344 - MAXIMUM GRADIENT 0.0018550938 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.145186 1.191556 -0.055209 -A02H2 0.896807 1.798702 -0.728526 -A03H3 1.365760 0.388217 -0.490718 -A01O1 3.708210 -0.037619 -0.111487 -A02H2 4.638089 -0.100908 0.010960 -A03H3 3.448768 0.790158 0.250660 -A01N1 0.131002 3.805791 0.142422 -A02H2 -0.752249 3.360251 0.282126 -A03H3 0.022856 4.777957 0.345779 -A04H4 0.778475 3.422292 0.799585 - - - IND DIPOLES NORM: 0.006564 - IND DIPOLES NORM: 0.000340 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.37032906E-03 -3.53411364E-04 5.84598801E-04 -TORQUE 2.29906198E-03 5.87728552E-04 -5.99972934E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.18063264E-03 1.56004366E-04 -9.96326965E-05 -TORQUE -1.49022709E-03 3.05513166E-04 -1.30101162E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.89696421E-04 1.97406999E-04 -4.84966104E-04 -TORQUE 1.51216140E-03 -6.24160918E-04 -1.59110190E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0195738752 - POLARIZATION ENERGY -0.0015701314 - DISPERSION ENERGY -0.0057978238 - EXCHANGE REPULSION ENERGY 0.0122010202 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0147408102 - - - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.145186 1.191556 -0.055209 -A02H2 0.896807 1.798702 -0.728526 -A03H3 1.365760 0.388217 -0.490718 -A01O1 3.708210 -0.037619 -0.111487 -A02H2 4.638089 -0.100908 0.010960 -A03H3 3.448768 0.790158 0.250660 -A01N1 0.131002 3.805791 0.142422 -A02H2 -0.752249 3.360251 0.282126 -A03H3 0.022856 4.777957 0.345779 -A04H4 0.778475 3.422292 0.799585 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0195738752 - POLARIZATION ENERGY -0.0015701314 - DISPERSION ENERGY -0.0057978238 - EXCHANGE REPULSION ENERGY 0.0122010202 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0147408102 - - - ENERGY CHANGE -0.0003345530 - RMS GRADIENT 0.0009405423 - MAXIMUM GRADIENT 0.0024082951 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.166869 1.203976 -0.061597 -A02H2 0.948181 1.812770 -0.743667 -A03H3 1.379898 0.393597 -0.487719 -A01O1 3.694220 -0.040977 -0.113603 -A02H2 4.622264 -0.088951 0.028193 -A03H3 3.406675 0.761890 0.281868 -A01N1 0.124652 3.797967 0.148206 -A02H2 -0.736356 3.310210 0.285736 -A03H3 -0.033769 4.765602 0.339884 -A04H4 0.784841 3.454463 0.814773 - - - IND DIPOLES NORM: 0.001579 - IND DIPOLES NORM: 0.000028 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.46429996E-04 -5.90888305E-04 4.69722719E-04 -TORQUE 9.64365583E-04 -3.02530340E-04 -3.05378411E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 3.76141670E-04 2.07951341E-04 -2.76484363E-04 -TORQUE -1.29084755E-03 9.63498452E-06 -3.06948404E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.02883260E-05 3.82936965E-04 -1.93238356E-04 -TORQUE 9.13388082E-04 -7.30666808E-04 -1.25458151E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202178277 - POLARIZATION ENERGY -0.0016582628 - DISPERSION ENERGY -0.0059733154 - EXCHANGE REPULSION ENERGY 0.0129087171 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0149406887 - - - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.166869 1.203976 -0.061597 -A02H2 0.948181 1.812770 -0.743667 -A03H3 1.379898 0.393597 -0.487719 -A01O1 3.694220 -0.040977 -0.113603 -A02H2 4.622264 -0.088951 0.028193 -A03H3 3.406675 0.761890 0.281868 -A01N1 0.124652 3.797967 0.148206 -A02H2 -0.736356 3.310210 0.285736 -A03H3 -0.033769 4.765602 0.339884 -A04H4 0.784841 3.454463 0.814773 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202178277 - POLARIZATION ENERGY -0.0016582628 - DISPERSION ENERGY -0.0059733154 - EXCHANGE REPULSION ENERGY 0.0129087171 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0149406887 - - - ENERGY CHANGE -0.0001998786 - RMS GRADIENT 0.0004936271 - MAXIMUM GRADIENT 0.0012303716 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.301133 1.288113 -0.049513 -A02H2 1.011685 1.898229 -0.703465 -A03H3 1.427341 0.467290 -0.489963 -A01O1 3.684174 -0.128174 -0.140484 -A02H2 4.598880 -0.222048 0.054899 -A03H3 3.401726 0.661007 0.285065 -A01N1 0.008505 3.804928 0.157121 -A02H2 -0.795416 3.240736 0.340298 -A03H3 -0.238245 4.758633 0.323607 -A04H4 0.720334 3.550824 0.810487 - - - IND DIPOLES NORM: 0.003562 - IND DIPOLES NORM: 0.000140 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 9.55506531E-04 -8.16214089E-04 8.90933779E-04 -TORQUE -7.73107218E-06 -2.54854819E-04 5.50250829E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.69551711E-04 2.22276624E-04 -5.03552474E-04 -TORQUE -6.59862280E-04 -6.27392341E-04 1.40674575E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.85954820E-04 5.93937466E-04 -3.87381305E-04 -TORQUE 1.59445001E-03 -3.51212040E-04 7.61498755E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209084556 - POLARIZATION ENERGY -0.0018577176 - DISPERSION ENERGY -0.0060321290 - EXCHANGE REPULSION ENERGY 0.0136474374 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0151508648 - - - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.301133 1.288113 -0.049513 -A02H2 1.011685 1.898229 -0.703465 -A03H3 1.427341 0.467290 -0.489963 -A01O1 3.684174 -0.128174 -0.140484 -A02H2 4.598880 -0.222048 0.054899 -A03H3 3.401726 0.661007 0.285065 -A01N1 0.008505 3.804928 0.157121 -A02H2 -0.795416 3.240736 0.340298 -A03H3 -0.238245 4.758633 0.323607 -A04H4 0.720334 3.550824 0.810487 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209084556 - POLARIZATION ENERGY -0.0018577176 - DISPERSION ENERGY -0.0060321290 - EXCHANGE REPULSION ENERGY 0.0136474374 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0151508648 - - - ENERGY CHANGE -0.0002101760 - RMS GRADIENT 0.0007053062 - MAXIMUM GRADIENT 0.0016338289 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.346634 1.351374 -0.064853 -A02H2 1.081046 1.965188 -0.725436 -A03H3 1.444653 0.522408 -0.497152 -A01O1 3.685409 -0.168940 -0.148594 -A02H2 4.582425 -0.352898 0.064001 -A03H3 3.456057 0.611798 0.322065 -A01N1 -0.037986 3.787966 0.177738 -A02H2 -0.792708 3.160858 0.365581 -A03H3 -0.372044 4.720992 0.304328 -A04H4 0.678443 3.621338 0.853845 - - - IND DIPOLES NORM: 0.002598 - IND DIPOLES NORM: 0.000113 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 6.67946476E-05 -2.98180857E-04 -5.12937023E-05 -TORQUE -1.46078195E-03 -2.72196075E-04 -1.14284533E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.42975634E-04 3.17177018E-05 -1.60061274E-04 -TORQUE 3.02114054E-04 2.44309249E-04 4.22169239E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.09770281E-04 2.66463155E-04 2.11354976E-04 -TORQUE -8.53158446E-05 -1.11232104E-03 -9.11318893E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0207439202 - POLARIZATION ENERGY -0.0018058474 - DISPERSION ENERGY -0.0060098151 - EXCHANGE REPULSION ENERGY 0.0132945411 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0152650416 - - - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.346634 1.351374 -0.064853 -A02H2 1.081046 1.965188 -0.725436 -A03H3 1.444653 0.522408 -0.497152 -A01O1 3.685409 -0.168940 -0.148594 -A02H2 4.582425 -0.352898 0.064001 -A03H3 3.456057 0.611798 0.322065 -A01N1 -0.037986 3.787966 0.177738 -A02H2 -0.792708 3.160858 0.365581 -A03H3 -0.372044 4.720992 0.304328 -A04H4 0.678443 3.621338 0.853845 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0207439202 - POLARIZATION ENERGY -0.0018058474 - DISPERSION ENERGY -0.0060098151 - EXCHANGE REPULSION ENERGY 0.0132945411 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0152650416 - - - ENERGY CHANGE -0.0001141769 - RMS GRADIENT 0.0005035365 - MAXIMUM GRADIENT 0.0012427363 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.376320 1.376603 -0.066100 -A02H2 1.054904 1.983881 -0.707646 -A03H3 1.477606 0.553027 -0.507844 -A01O1 3.683184 -0.192209 -0.150034 -A02H2 4.570745 -0.416971 0.063020 -A03H3 3.489493 0.598166 0.320568 -A01N1 -0.065923 3.788035 0.179138 -A02H2 -0.801871 3.147860 0.395268 -A03H3 -0.412314 4.715205 0.315247 -A04H4 0.677019 3.636595 0.829722 - - - IND DIPOLES NORM: 0.001535 - IND DIPOLES NORM: 0.000024 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.32701251E-04 -4.37382316E-05 2.82039070E-04 -TORQUE -5.81169009E-04 5.03532595E-04 -6.50813893E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.23997224E-04 -1.60791129E-04 -1.21912214E-04 -TORQUE 4.00670268E-04 2.73809665E-04 2.42286445E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.12959725E-05 2.04529360E-04 -1.60126856E-04 -TORQUE 7.01552008E-04 -8.30775683E-04 4.40094263E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0206668756 - POLARIZATION ENERGY -0.0017843319 - DISPERSION ENERGY -0.0059729160 - EXCHANGE REPULSION ENERGY 0.0130745490 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0153495745 - - - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.376320 1.376603 -0.066100 -A02H2 1.054904 1.983881 -0.707646 -A03H3 1.477606 0.553027 -0.507844 -A01O1 3.683184 -0.192209 -0.150034 -A02H2 4.570745 -0.416971 0.063020 -A03H3 3.489493 0.598166 0.320568 -A01N1 -0.065923 3.788035 0.179138 -A02H2 -0.801871 3.147860 0.395268 -A03H3 -0.412314 4.715205 0.315247 -A04H4 0.677019 3.636595 0.829722 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0206668756 - POLARIZATION ENERGY -0.0017843319 - DISPERSION ENERGY -0.0059729160 - EXCHANGE REPULSION ENERGY 0.0130745490 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0153495745 - - - ENERGY CHANGE -0.0000845328 - RMS GRADIENT 0.0003196155 - MAXIMUM GRADIENT 0.0006508139 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.396933 1.402930 -0.088867 -A02H2 1.050773 2.006250 -0.721207 -A03H3 1.540071 0.593616 -0.545153 -A01O1 3.661916 -0.193741 -0.138076 -A02H2 4.534180 -0.474249 0.072033 -A03H3 3.508489 0.589684 0.358290 -A01N1 -0.070666 3.767555 0.187856 -A02H2 -0.752273 3.082961 0.442610 -A03H3 -0.464516 4.671424 0.349284 -A04H4 0.716820 3.660469 0.793293 - - - IND DIPOLES NORM: 0.002077 - IND DIPOLES NORM: 0.000129 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.98550457E-04 2.14918411E-04 6.23994082E-04 -TORQUE 1.24884293E-04 7.53493748E-04 -2.71997020E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.03800663E-04 -7.14977131E-05 -1.57250415E-04 -TORQUE 4.29836703E-04 3.03044180E-04 1.03569350E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 9.47497931E-05 -1.43420698E-04 -4.66743667E-04 -TORQUE 9.69443349E-04 -5.36483047E-04 -9.08791721E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0212585679 - POLARIZATION ENERGY -0.0017974803 - DISPERSION ENERGY -0.0062484334 - EXCHANGE REPULSION ENERGY 0.0138393274 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0154651543 - - - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.396933 1.402930 -0.088867 -A02H2 1.050773 2.006250 -0.721207 -A03H3 1.540071 0.593616 -0.545153 -A01O1 3.661916 -0.193741 -0.138076 -A02H2 4.534180 -0.474249 0.072033 -A03H3 3.508489 0.589684 0.358290 -A01N1 -0.070666 3.767555 0.187856 -A02H2 -0.752273 3.082961 0.442610 -A03H3 -0.464516 4.671424 0.349284 -A04H4 0.716820 3.660469 0.793293 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0212585679 - POLARIZATION ENERGY -0.0017974803 - DISPERSION ENERGY -0.0062484334 - EXCHANGE REPULSION ENERGY 0.0138393274 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0154651543 - - - ENERGY CHANGE -0.0001155798 - RMS GRADIENT 0.0003198483 - MAXIMUM GRADIENT 0.0006809447 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.458872 1.470302 -0.157044 -A02H2 1.077284 2.068750 -0.773425 -A03H3 1.692210 0.700876 -0.644088 -A01O1 3.627538 -0.219564 -0.112233 -A02H2 4.445873 -0.628195 0.104616 -A03H3 3.559604 0.543539 0.432499 -A01N1 -0.109732 3.735510 0.226184 -A02H2 -0.598623 2.927110 0.551195 -A03H3 -0.657940 4.539925 0.450996 -A04H4 0.752136 3.798358 0.727572 - - - IND DIPOLES NORM: 0.005344 - IND DIPOLES NORM: 0.000390 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.43830286E-05 -1.10725452E-04 8.87446731E-04 -TORQUE 5.66377074E-04 2.11524185E-04 6.58262097E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.14238799E-04 8.54607696E-05 -2.81675731E-04 -TORQUE 1.28895857E-04 5.01559824E-04 -5.55481812E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.98557707E-05 2.52646824E-05 -6.05771000E-04 -TORQUE 1.07720280E-03 -1.50107819E-04 3.59169742E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0215230899 - POLARIZATION ENERGY -0.0017112469 - DISPERSION ENERGY -0.0064503289 - EXCHANGE REPULSION ENERGY 0.0140853647 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0155993011 - - - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.458872 1.470302 -0.157044 -A02H2 1.077284 2.068750 -0.773425 -A03H3 1.692210 0.700876 -0.644088 -A01O1 3.627538 -0.219564 -0.112233 -A02H2 4.445873 -0.628195 0.104616 -A03H3 3.559604 0.543539 0.432499 -A01N1 -0.109732 3.735510 0.226184 -A02H2 -0.598623 2.927110 0.551195 -A03H3 -0.657940 4.539925 0.450996 -A04H4 0.752136 3.798358 0.727572 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0215230899 - POLARIZATION ENERGY -0.0017112469 - DISPERSION ENERGY -0.0064503289 - EXCHANGE REPULSION ENERGY 0.0140853647 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0155993011 - - - ENERGY CHANGE -0.0001341468 - RMS GRADIENT 0.0004091691 - MAXIMUM GRADIENT 0.0008874467 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.468194 1.503416 -0.217291 -A02H2 1.104760 2.133794 -0.812450 -A03H3 1.711147 0.758144 -0.736153 -A01O1 3.617550 -0.225648 -0.087012 -A02H2 4.429101 -0.627129 0.165718 -A03H3 3.501145 0.516073 0.478651 -A01N1 -0.110626 3.707336 0.258130 -A02H2 -0.533743 2.868533 0.598040 -A03H3 -0.692280 4.475912 0.521048 -A04H4 0.771258 3.816193 0.714844 - - - IND DIPOLES NORM: 0.002471 - IND DIPOLES NORM: 0.000091 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.78558411E-04 8.19161255E-04 9.34253440E-04 -TORQUE 1.38385233E-03 3.32524351E-04 -5.04240999E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.20373150E-04 -2.12599436E-04 -1.12583286E-04 -TORQUE 2.79281378E-04 5.51949670E-04 -5.15830113E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.58185261E-04 -6.06561818E-04 -8.21670154E-04 -TORQUE 6.25984349E-04 5.05010807E-04 2.35963186E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218193719 - POLARIZATION ENERGY -0.0017588936 - DISPERSION ENERGY -0.0066039842 - EXCHANGE REPULSION ENERGY 0.0144944228 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0156878268 - - - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.468194 1.503416 -0.217291 -A02H2 1.104760 2.133794 -0.812450 -A03H3 1.711147 0.758144 -0.736153 -A01O1 3.617550 -0.225648 -0.087012 -A02H2 4.429101 -0.627129 0.165718 -A03H3 3.501145 0.516073 0.478651 -A01N1 -0.110626 3.707336 0.258130 -A02H2 -0.533743 2.868533 0.598040 -A03H3 -0.692280 4.475912 0.521048 -A04H4 0.771258 3.816193 0.714844 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218193719 - POLARIZATION ENERGY -0.0017588936 - DISPERSION ENERGY -0.0066039842 - EXCHANGE REPULSION ENERGY 0.0144944228 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0156878268 - - - ENERGY CHANGE -0.0000885257 - RMS GRADIENT 0.0006432776 - MAXIMUM GRADIENT 0.0014586104 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.490953 1.519926 -0.275443 -A02H2 1.117536 2.162814 -0.850708 -A03H3 1.731608 0.788915 -0.815242 -A01O1 3.610748 -0.234462 -0.065730 -A02H2 4.416589 -0.618027 0.229522 -A03H3 3.442625 0.497481 0.499662 -A01N1 -0.124806 3.698343 0.292464 -A02H2 -0.517603 2.847766 0.639431 -A03H3 -0.713593 4.451824 0.581862 -A04H4 0.769754 3.822971 0.719532 - - - IND DIPOLES NORM: 0.001625 - IND DIPOLES NORM: 0.000036 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.20075490E-04 5.62903655E-04 5.54233356E-04 -TORQUE 9.06032868E-04 3.18668683E-06 -1.17902461E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.88398287E-04 -3.51849724E-04 -3.90192417E-05 -TORQUE 3.51583757E-04 3.93111331E-04 -2.39325466E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.83227973E-05 -2.11053931E-04 -5.15214114E-04 -TORQUE 2.52708234E-04 7.48521059E-04 7.28442732E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0213191648 - POLARIZATION ENERGY -0.0017242468 - DISPERSION ENERGY -0.0064436488 - EXCHANGE REPULSION ENERGY 0.0136851463 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158019141 - - - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.490953 1.519926 -0.275443 -A02H2 1.117536 2.162814 -0.850708 -A03H3 1.731608 0.788915 -0.815242 -A01O1 3.610748 -0.234462 -0.065730 -A02H2 4.416589 -0.618027 0.229522 -A03H3 3.442625 0.497481 0.499662 -A01N1 -0.124806 3.698343 0.292464 -A02H2 -0.517603 2.847766 0.639431 -A03H3 -0.713593 4.451824 0.581862 -A04H4 0.769754 3.822971 0.719532 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0213191648 - POLARIZATION ENERGY -0.0017242468 - DISPERSION ENERGY -0.0064436488 - EXCHANGE REPULSION ENERGY 0.0136851463 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158019141 - - - ENERGY CHANGE -0.0001140873 - RMS GRADIENT 0.0005360874 - MAXIMUM GRADIENT 0.0011790246 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.483010 1.526697 -0.531051 -A02H2 1.037441 2.178605 -1.041109 -A03H3 1.828126 0.901710 -1.142574 -A01O1 3.562583 -0.182857 0.052818 -A02H2 4.349481 -0.468145 0.480693 -A03H3 3.189535 0.483729 0.600700 -A01N1 -0.067220 3.634464 0.423359 -A02H2 -0.349554 2.745782 0.782092 -A03H3 -0.653736 4.333182 0.830727 -A04H4 0.870737 3.805042 0.722184 - - - IND DIPOLES NORM: 0.006431 - IND DIPOLES NORM: 0.000130 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.26730367E-04 7.96349381E-05 -1.52861480E-03 -TORQUE 8.80269186E-04 4.98246901E-04 -1.88616827E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.15293311E-03 -5.27246947E-04 1.00388449E-03 -TORQUE 1.24499631E-03 1.29590788E-03 -2.63453135E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.26202746E-04 4.47612009E-04 5.24730301E-04 -TORQUE -7.92134495E-04 2.01702072E-05 1.76432464E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202728980 - POLARIZATION ENERGY -0.0015955722 - DISPERSION ENERGY -0.0062229443 - EXCHANGE REPULSION ENERGY 0.0121545074 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0159369071 - - - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.483010 1.526697 -0.531051 -A02H2 1.037441 2.178605 -1.041109 -A03H3 1.828126 0.901710 -1.142574 -A01O1 3.562583 -0.182857 0.052818 -A02H2 4.349481 -0.468145 0.480693 -A03H3 3.189535 0.483729 0.600700 -A01N1 -0.067220 3.634464 0.423359 -A02H2 -0.349554 2.745782 0.782092 -A03H3 -0.653736 4.333182 0.830727 -A04H4 0.870737 3.805042 0.722184 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202728980 - POLARIZATION ENERGY -0.0015955722 - DISPERSION ENERGY -0.0062229443 - EXCHANGE REPULSION ENERGY 0.0121545074 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0159369071 - - - ENERGY CHANGE -0.0001349930 - RMS GRADIENT 0.0008820472 - MAXIMUM GRADIENT 0.0018861683 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.429708 1.497110 -0.453243 -A02H2 0.988114 2.091253 -1.032607 -A03H3 1.801493 0.825169 -0.995410 -A01O1 3.581787 -0.165427 0.015878 -A02H2 4.398403 -0.371686 0.433334 -A03H3 3.196284 0.530483 0.516650 -A01N1 -0.032293 3.645472 0.385567 -A02H2 -0.457743 2.815013 0.742617 -A03H3 -0.532838 4.430270 0.748477 -A04H4 0.903513 3.687718 0.732899 - - - IND DIPOLES NORM: 0.003937 - IND DIPOLES NORM: 0.000126 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.10160788E-04 6.68639505E-04 4.35467437E-04 -TORQUE -3.80106429E-03 -3.26095296E-03 1.21637489E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.62339869E-05 -5.31322836E-04 -1.06947558E-03 -TORQUE -1.71381893E-03 -2.00048064E-03 1.70722756E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.86394775E-04 -1.37316669E-04 6.34008139E-04 -TORQUE -1.19585499E-03 -1.14664167E-03 -1.19741962E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0216869426 - POLARIZATION ENERGY -0.0017936382 - DISPERSION ENERGY -0.0067232662 - EXCHANGE REPULSION ENERGY 0.0143979770 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158058700 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.461871 1.514958 -0.500097 -A02H2 1.017667 2.144796 -1.038299 -A03H3 1.817453 0.870382 -1.084698 -A01O1 3.570133 -0.175957 0.038088 -A02H2 4.369411 -0.430174 0.462591 -A03H3 3.192864 0.502900 0.567707 -A01N1 -0.053342 3.638885 0.408333 -A02H2 -0.393457 2.770893 0.767594 -A03H3 -0.607519 4.373393 0.797617 -A04H4 0.886286 3.758448 0.726076 - - - IND DIPOLES NORM: 0.002398 - IND DIPOLES NORM: 0.000076 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -6.01203016E-04 2.85445193E-04 -8.11363633E-04 -TORQUE -8.87037193E-04 -8.87362751E-04 -8.64949870E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.03146307E-04 -5.42527926E-04 2.40341677E-04 -TORQUE 1.15235168E-04 8.62598902E-05 3.55014037E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.01943291E-04 2.57082733E-04 5.71021955E-04 -TORQUE -9.31661392E-04 -4.53642265E-04 9.35248462E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209256420 - POLARIZATION ENERGY -0.0016781737 - DISPERSION ENERGY -0.0064251268 - EXCHANGE REPULSION ENERGY 0.0129951656 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0160337769 - - - - L-BFGS-B optimizer new step - STATE AFTER 44 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.461871 1.514958 -0.500097 -A02H2 1.017667 2.144796 -1.038299 -A03H3 1.817453 0.870382 -1.084698 -A01O1 3.570133 -0.175957 0.038088 -A02H2 4.369411 -0.430174 0.462591 -A03H3 3.192864 0.502900 0.567707 -A01N1 -0.053342 3.638885 0.408333 -A02H2 -0.393457 2.770893 0.767594 -A03H3 -0.607519 4.373393 0.797617 -A04H4 0.886286 3.758448 0.726076 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209256420 - POLARIZATION ENERGY -0.0016781737 - DISPERSION ENERGY -0.0064251268 - EXCHANGE REPULSION ENERGY 0.0129951656 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0160337769 - - - ENERGY CHANGE -0.0000968697 - RMS GRADIENT 0.0005446464 - MAXIMUM GRADIENT 0.0011567179 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.489620 1.532203 -0.469511 -A02H2 1.018585 2.140507 -1.009666 -A03H3 1.849591 0.886006 -1.049619 -A01O1 3.562962 -0.191282 0.022964 -A02H2 4.353883 -0.502164 0.424799 -A03H3 3.249851 0.511748 0.562765 -A01N1 -0.077466 3.640680 0.393533 -A02H2 -0.385106 2.760181 0.751632 -A03H3 -0.640324 4.356020 0.805401 -A04H4 0.866722 3.781757 0.688088 - - - IND DIPOLES NORM: 0.001772 - IND DIPOLES NORM: 0.000077 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.01533161E-04 1.16439206E-04 -1.49519814E-04 -TORQUE -6.82509203E-06 -6.41966426E-04 -1.49639015E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 6.38408113E-04 -4.74191137E-04 3.29119257E-05 -TORQUE -3.53015229E-04 3.79969395E-05 -8.37771785E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.36874952E-04 3.57751932E-04 1.16607888E-04 -TORQUE 1.24513546E-04 1.01246024E-04 1.78795224E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0211227445 - POLARIZATION ENERGY -0.0016685911 - DISPERSION ENERGY -0.0065251767 - EXCHANGE REPULSION ENERGY 0.0132083044 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161082079 - - - - L-BFGS-B optimizer new step - STATE AFTER 45 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.489620 1.532203 -0.469511 -A02H2 1.018585 2.140507 -1.009666 -A03H3 1.849591 0.886006 -1.049619 -A01O1 3.562962 -0.191282 0.022964 -A02H2 4.353883 -0.502164 0.424799 -A03H3 3.249851 0.511748 0.562765 -A01N1 -0.077466 3.640680 0.393533 -A02H2 -0.385106 2.760181 0.751632 -A03H3 -0.640324 4.356020 0.805401 -A04H4 0.866722 3.781757 0.688088 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0211227445 - POLARIZATION ENERGY -0.0016685911 - DISPERSION ENERGY -0.0065251767 - EXCHANGE REPULSION ENERGY 0.0132083044 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161082079 - - - ENERGY CHANGE -0.0000744310 - RMS GRADIENT 0.0003022724 - MAXIMUM GRADIENT 0.0006384081 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.491253 1.520878 -0.485779 -A02H2 0.994074 2.116524 -1.016527 -A03H3 1.856812 0.884274 -1.072957 -A01O1 3.541072 -0.164747 0.033146 -A02H2 4.332911 -0.460619 0.444395 -A03H3 3.202566 0.524891 0.574891 -A01N1 -0.056183 3.626137 0.398989 -A02H2 -0.379783 2.752029 0.758675 -A03H3 -0.588359 4.353976 0.829333 -A04H4 0.898525 3.738437 0.671164 - - - IND DIPOLES NORM: 0.001352 - IND DIPOLES NORM: 0.000054 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.36767182E-04 -3.17031854E-04 1.61804820E-04 -TORQUE 2.16332515E-04 -1.94130105E-04 -1.04676587E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.28843408E-05 2.84908991E-05 -1.24355536E-04 -TORQUE -3.22020976E-04 -3.03369220E-05 1.53335043E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.49651523E-04 2.88540954E-04 -3.74492844E-05 -TORQUE 4.49295828E-04 1.13874612E-04 3.98711090E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218273582 - POLARIZATION ENERGY -0.0017377284 - DISPERSION ENERGY -0.0068116623 - EXCHANGE REPULSION ENERGY 0.0142132254 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161635236 - - - - L-BFGS-B optimizer new step - STATE AFTER 46 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.491253 1.520878 -0.485779 -A02H2 0.994074 2.116524 -1.016527 -A03H3 1.856812 0.884274 -1.072957 -A01O1 3.541072 -0.164747 0.033146 -A02H2 4.332911 -0.460619 0.444395 -A03H3 3.202566 0.524891 0.574891 -A01N1 -0.056183 3.626137 0.398989 -A02H2 -0.379783 2.752029 0.758675 -A03H3 -0.588359 4.353976 0.829333 -A04H4 0.898525 3.738437 0.671164 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218273582 - POLARIZATION ENERGY -0.0017377284 - DISPERSION ENERGY -0.0068116623 - EXCHANGE REPULSION ENERGY 0.0142132254 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161635236 - - - ENERGY CHANGE -0.0000553157 - RMS GRADIENT 0.0001809539 - MAXIMUM GRADIENT 0.0003170319 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.513816 1.551997 -0.529635 -A02H2 0.977825 2.114316 -1.058961 -A03H3 1.911625 0.935077 -1.116859 -A01O1 3.511748 -0.156673 0.052741 -A02H2 4.278214 -0.486541 0.485629 -A03H3 3.161127 0.514831 0.609357 -A01N1 -0.050190 3.591781 0.421564 -A02H2 -0.325650 2.699379 0.776382 -A03H3 -0.584087 4.291210 0.894754 -A04H4 0.912741 3.731245 0.648434 - - - IND DIPOLES NORM: 0.002156 - IND DIPOLES NORM: 0.000122 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.18319979E-05 -2.34285860E-04 -1.65637148E-05 -TORQUE 1.93605314E-04 -6.46456188E-05 2.98651364E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.02818002E-05 8.14836450E-05 3.77728602E-05 -TORQUE -8.94003823E-05 3.18738569E-04 -1.20981208E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.21137981E-05 1.52802215E-04 -2.12091454E-05 -TORQUE 5.16482485E-04 -1.19292624E-04 1.51759526E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220557465 - POLARIZATION ENERGY -0.0017084149 - DISPERSION ENERGY -0.0069944725 - EXCHANGE REPULSION ENERGY 0.0145575158 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162011181 - - - - L-BFGS-B optimizer new step - STATE AFTER 47 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.513816 1.551997 -0.529635 -A02H2 0.977825 2.114316 -1.058961 -A03H3 1.911625 0.935077 -1.116859 -A01O1 3.511748 -0.156673 0.052741 -A02H2 4.278214 -0.486541 0.485629 -A03H3 3.161127 0.514831 0.609357 -A01N1 -0.050190 3.591781 0.421564 -A02H2 -0.325650 2.699379 0.776382 -A03H3 -0.584087 4.291210 0.894754 -A04H4 0.912741 3.731245 0.648434 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220557465 - POLARIZATION ENERGY -0.0017084149 - DISPERSION ENERGY -0.0069944725 - EXCHANGE REPULSION ENERGY 0.0145575158 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162011181 - - - ENERGY CHANGE -0.0000375946 - RMS GRADIENT 0.0001548503 - MAXIMUM GRADIENT 0.0002986514 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.548495 1.593533 -0.560240 -A02H2 0.982290 2.140689 -1.073764 -A03H3 1.940318 0.982641 -1.157701 -A01O1 3.494725 -0.167677 0.061302 -A02H2 4.225022 -0.520530 0.536524 -A03H3 3.112499 0.490610 0.612879 -A01N1 -0.063642 3.564455 0.441503 -A02H2 -0.317116 2.663570 0.791235 -A03H3 -0.595548 4.249737 0.937105 -A04H4 0.902570 3.715247 0.646084 - - - IND DIPOLES NORM: 0.001494 - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.41439910E-04 3.20021468E-05 -4.36321961E-05 -TORQUE 3.67760856E-04 4.10101266E-04 1.26438659E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.16418055E-04 -6.90247211E-05 1.49595572E-04 -TORQUE -7.40249601E-05 1.53551337E-04 9.12476520E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.50218544E-05 3.70225743E-05 -1.05963376E-04 -TORQUE 5.75021354E-04 9.72202792E-05 -2.45957742E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220050914 - POLARIZATION ENERGY -0.0016990434 - DISPERSION ENERGY -0.0069983228 - EXCHANGE REPULSION ENERGY 0.0144779644 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162244932 - - - - L-BFGS-B optimizer new step - STATE AFTER 48 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.548495 1.593533 -0.560240 -A02H2 0.982290 2.140689 -1.073764 -A03H3 1.940318 0.982641 -1.157701 -A01O1 3.494725 -0.167677 0.061302 -A02H2 4.225022 -0.520530 0.536524 -A03H3 3.112499 0.490610 0.612879 -A01N1 -0.063642 3.564455 0.441503 -A02H2 -0.317116 2.663570 0.791235 -A03H3 -0.595548 4.249737 0.937105 -A04H4 0.902570 3.715247 0.646084 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220050914 - POLARIZATION ENERGY -0.0016990434 - DISPERSION ENERGY -0.0069983228 - EXCHANGE REPULSION ENERGY 0.0144779644 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162244932 - - - ENERGY CHANGE -0.0000233751 - RMS GRADIENT 0.0001652054 - MAXIMUM GRADIENT 0.0005369044 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.574883 1.621922 -0.552499 -A02H2 1.007026 2.161053 -1.072643 -A03H3 1.957881 0.996036 -1.140083 -A01O1 3.485570 -0.177931 0.051876 -A02H2 4.189759 -0.579690 0.527672 -A03H3 3.121607 0.476975 0.619594 -A01N1 -0.079179 3.550339 0.441948 -A02H2 -0.325783 2.646829 0.789814 -A03H3 -0.624984 4.229672 0.930578 -A04H4 0.882723 3.713000 0.657452 - - - IND DIPOLES NORM: 0.000903 - IND DIPOLES NORM: 0.000039 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.50575025E-04 1.91496846E-04 5.50537922E-05 -TORQUE -1.67417381E-04 6.06076321E-05 -1.68020382E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.38580603E-05 -2.82904126E-05 4.18475643E-05 -TORQUE 5.46281637E-06 1.01707597E-04 8.21837169E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.06716964E-04 -1.63206433E-04 -9.69013565E-05 -TORQUE 2.72360852E-04 4.59062364E-06 -7.27531186E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222542008 - POLARIZATION ENERGY -0.0017128428 - DISPERSION ENERGY -0.0070859923 - EXCHANGE REPULSION ENERGY 0.0148161000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162369360 - - - - L-BFGS-B optimizer new step - STATE AFTER 49 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.574883 1.621922 -0.552499 -A02H2 1.007026 2.161053 -1.072643 -A03H3 1.957881 0.996036 -1.140083 -A01O1 3.485570 -0.177931 0.051876 -A02H2 4.189759 -0.579690 0.527672 -A03H3 3.121607 0.476975 0.619594 -A01N1 -0.079179 3.550339 0.441948 -A02H2 -0.325783 2.646829 0.789814 -A03H3 -0.624984 4.229672 0.930578 -A04H4 0.882723 3.713000 0.657452 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222542008 - POLARIZATION ENERGY -0.0017128428 - DISPERSION ENERGY -0.0070859923 - EXCHANGE REPULSION ENERGY 0.0148161000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162369360 - - - ENERGY CHANGE -0.0000124428 - RMS GRADIENT 0.0001048723 - MAXIMUM GRADIENT 0.0001914968 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.602796 1.642374 -0.569921 -A02H2 1.024861 2.175715 -1.084910 -A03H3 1.992821 1.025501 -1.162394 -A01O1 3.475124 -0.186740 0.053611 -A02H2 4.148625 -0.615884 0.549500 -A03H3 3.101756 0.463441 0.620653 -A01N1 -0.094515 3.540316 0.456579 -A02H2 -0.310579 2.627400 0.800174 -A03H3 -0.660840 4.198869 0.950279 -A04H4 0.862158 3.733113 0.670500 - - - IND DIPOLES NORM: 0.000870 - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.34425303E-04 -1.41888508E-04 -2.54898945E-04 -TORQUE -3.58802085E-04 -1.68297486E-04 -7.50738432E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.29575155E-06 -1.00260244E-05 4.98568255E-05 -TORQUE -4.42983992E-05 8.93022122E-05 -4.17879565E-07 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.42721054E-04 1.51914532E-04 2.05042119E-04 -TORQUE 1.54247807E-04 -9.29530131E-05 5.21947340E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218803738 - POLARIZATION ENERGY -0.0016744006 - DISPERSION ENERGY -0.0069478794 - EXCHANGE REPULSION ENERGY 0.0142633502 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162393036 - - - - L-BFGS-B optimizer new step - STATE AFTER 50 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.602796 1.642374 -0.569921 -A02H2 1.024861 2.175715 -1.084910 -A03H3 1.992821 1.025501 -1.162394 -A01O1 3.475124 -0.186740 0.053611 -A02H2 4.148625 -0.615884 0.549500 -A03H3 3.101756 0.463441 0.620653 -A01N1 -0.094515 3.540316 0.456579 -A02H2 -0.310579 2.627400 0.800174 -A03H3 -0.660840 4.198869 0.950279 -A04H4 0.862158 3.733113 0.670500 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218803738 - POLARIZATION ENERGY -0.0016744006 - DISPERSION ENERGY -0.0069478794 - EXCHANGE REPULSION ENERGY 0.0142633502 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162393036 - - - ENERGY CHANGE -0.0000023676 - RMS GRADIENT 0.0001415038 - MAXIMUM GRADIENT 0.0003628832 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.593261 1.634617 -0.561237 -A02H2 1.019014 2.174132 -1.073915 -A03H3 1.981163 1.019433 -1.156850 -A01O1 3.479403 -0.183862 0.050888 -A02H2 4.160603 -0.605833 0.542398 -A03H3 3.107020 0.466619 0.618232 -A01N1 -0.089215 3.544134 0.450783 -A02H2 -0.320709 2.636103 0.797259 -A03H3 -0.651071 4.212940 0.935728 -A04H4 0.867985 3.725211 0.672447 - - - IND DIPOLES NORM: 0.000504 - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.52886182E-05 -1.41053722E-05 -1.18857338E-04 -TORQUE -1.49786277E-04 2.15958087E-05 -9.42973992E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.34895293E-06 4.99601792E-06 5.19643623E-05 -TORQUE -3.89573572E-05 9.96249222E-05 1.99827283E-06 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.06375711E-05 9.10935424E-06 6.68929753E-05 -TORQUE 1.50648631E-04 -1.06515871E-04 1.01361889E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220891378 - POLARIZATION ENERGY -0.0017030601 - DISPERSION ENERGY -0.0070089607 - EXCHANGE REPULSION ENERGY 0.0145564748 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162446839 - - - - L-BFGS-B optimizer new step - STATE AFTER 51 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.593261 1.634617 -0.561237 -A02H2 1.019014 2.174132 -1.073915 -A03H3 1.981163 1.019433 -1.156850 -A01O1 3.479403 -0.183862 0.050888 -A02H2 4.160603 -0.605833 0.542398 -A03H3 3.107020 0.466619 0.618232 -A01N1 -0.089215 3.544134 0.450783 -A02H2 -0.320709 2.636103 0.797259 -A03H3 -0.651071 4.212940 0.935728 -A04H4 0.867985 3.725211 0.672447 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220891378 - POLARIZATION ENERGY -0.0017030601 - DISPERSION ENERGY -0.0070089607 - EXCHANGE REPULSION ENERGY 0.0145564748 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162446839 - - - ENERGY CHANGE -0.0000053803 - RMS GRADIENT 0.0000606391 - MAXIMUM GRADIENT 0.0001188573 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.595001 1.636520 -0.557684 -A02H2 1.020210 2.178048 -1.067623 -A03H3 1.985611 1.026537 -1.156866 -A01O1 3.479284 -0.184761 0.048152 -A02H2 4.154540 -0.613392 0.542094 -A03H3 3.105042 0.463104 0.617264 -A01N1 -0.090243 3.543145 0.449729 -A02H2 -0.324703 2.636131 0.796874 -A03H3 -0.653134 4.213749 0.930977 -A04H4 0.866271 3.723105 0.675232 - - - IND DIPOLES NORM: 0.000288 - IND DIPOLES NORM: 0.000019 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.11786640E-05 3.02150667E-05 -2.97950612E-05 -TORQUE -1.96482783E-05 9.74608905E-05 -6.24122059E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.22305890E-05 2.03864503E-05 3.31667103E-05 -TORQUE -8.57241693E-05 8.23078494E-05 -3.38397773E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.34092531E-05 -5.06015170E-05 -3.37164908E-06 -TORQUE 1.50455918E-04 -8.26143776E-05 -1.05598992E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221886088 - POLARIZATION ENERGY -0.0017180471 - DISPERSION ENERGY -0.0070358335 - EXCHANGE REPULSION ENERGY 0.0146951551 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162473342 - - - - L-BFGS-B optimizer new step - STATE AFTER 52 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.595001 1.636520 -0.557684 -A02H2 1.020210 2.178048 -1.067623 -A03H3 1.985611 1.026537 -1.156866 -A01O1 3.479284 -0.184761 0.048152 -A02H2 4.154540 -0.613392 0.542094 -A03H3 3.105042 0.463104 0.617264 -A01N1 -0.090243 3.543145 0.449729 -A02H2 -0.324703 2.636131 0.796874 -A03H3 -0.653134 4.213749 0.930977 -A04H4 0.866271 3.723105 0.675232 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221886088 - POLARIZATION ENERGY -0.0017180471 - DISPERSION ENERGY -0.0070358335 - EXCHANGE REPULSION ENERGY 0.0146951551 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162473342 - - - ENERGY CHANGE -0.0000026503 - RMS GRADIENT 0.0000459478 - MAXIMUM GRADIENT 0.0001188264 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.600716 1.641981 -0.554922 -A02H2 1.025516 2.187067 -1.060590 -A03H3 2.000636 1.044676 -1.160698 -A01O1 3.478019 -0.186879 0.043877 -A02H2 4.137069 -0.631805 0.545244 -A03H3 3.093745 0.450860 0.617722 -A01N1 -0.093295 3.540179 0.450618 -A02H2 -0.327889 2.633517 0.798592 -A03H3 -0.661220 4.210654 0.926097 -A04H4 0.861165 3.723176 0.682297 - - - IND DIPOLES NORM: 0.000536 - IND DIPOLES NORM: 0.000028 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.35191253E-05 6.04151215E-05 4.37807629E-05 -TORQUE 1.16941347E-04 1.33962013E-04 -2.50934733E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.92998987E-05 4.37473838E-05 8.17590540E-06 -TORQUE -1.44019681E-04 5.57775755E-05 -8.47241961E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.28190241E-05 -1.04162505E-04 -5.19566683E-05 -TORQUE 7.86270274E-05 -7.64750863E-05 -1.70942214E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222897938 - POLARIZATION ENERGY -0.0017356639 - DISPERSION ENERGY -0.0070572921 - EXCHANGE REPULSION ENERGY 0.0148314341 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162513156 - - - - L-BFGS-B optimizer new step - STATE AFTER 53 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.600716 1.641981 -0.554922 -A02H2 1.025516 2.187067 -1.060590 -A03H3 2.000636 1.044676 -1.160698 -A01O1 3.478019 -0.186879 0.043877 -A02H2 4.137069 -0.631805 0.545244 -A03H3 3.093745 0.450860 0.617722 -A01N1 -0.093295 3.540179 0.450618 -A02H2 -0.327889 2.633517 0.798592 -A03H3 -0.661220 4.210654 0.926097 -A04H4 0.861165 3.723176 0.682297 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222897938 - POLARIZATION ENERGY -0.0017356639 - DISPERSION ENERGY -0.0070572921 - EXCHANGE REPULSION ENERGY 0.0148314341 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162513156 - - - ENERGY CHANGE -0.0000039814 - RMS GRADIENT 0.0000710096 - MAXIMUM GRADIENT 0.0001779408 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.607618 1.648961 -0.551963 -A02H2 1.030967 2.195028 -1.054913 -A03H3 2.027700 1.072285 -1.164050 -A01O1 3.476905 -0.189384 0.038388 -A02H2 4.111223 -0.659511 0.548580 -A03H3 3.068847 0.423983 0.622293 -A01N1 -0.097295 3.537165 0.452270 -A02H2 -0.329810 2.630203 0.800854 -A03H3 -0.668282 4.206453 0.925750 -A04H4 0.856108 3.723395 0.685716 - - - IND DIPOLES NORM: 0.000743 - IND DIPOLES NORM: 0.000018 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.88207518E-06 6.53285702E-05 1.40655468E-04 -TORQUE 1.75324739E-04 1.00269457E-04 2.31586937E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.05366529E-05 6.29289071E-05 -4.29805302E-05 -TORQUE -2.08031501E-04 -9.56349510E-06 -9.34878514E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.04187281E-05 -1.28257477E-04 -9.76749383E-05 -TORQUE 4.37019116E-05 -9.25682653E-06 -3.29670601E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0223609210 - POLARIZATION ENERGY -0.0017461221 - DISPERSION ENERGY -0.0070740833 - EXCHANGE REPULSION ENERGY 0.0149235596 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162575669 - - - - L-BFGS-B optimizer new step - STATE AFTER 54 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.607618 1.648961 -0.551963 -A02H2 1.030967 2.195028 -1.054913 -A03H3 2.027700 1.072285 -1.164050 -A01O1 3.476905 -0.189384 0.038388 -A02H2 4.111223 -0.659511 0.548580 -A03H3 3.068847 0.423983 0.622293 -A01N1 -0.097295 3.537165 0.452270 -A02H2 -0.329810 2.630203 0.800854 -A03H3 -0.668282 4.206453 0.925750 -A04H4 0.856108 3.723395 0.685716 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0223609210 - POLARIZATION ENERGY -0.0017461221 - DISPERSION ENERGY -0.0070740833 - EXCHANGE REPULSION ENERGY 0.0149235596 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162575669 - - - ENERGY CHANGE -0.0000062513 - RMS GRADIENT 0.0000923665 - MAXIMUM GRADIENT 0.0001930204 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.628197 1.669323 -0.545452 -A02H2 1.048732 2.223005 -1.036706 -A03H3 2.079788 1.134773 -1.173143 -A01O1 3.478485 -0.201804 0.026452 -A02H2 4.053827 -0.744721 0.534287 -A03H3 3.023304 0.347565 0.638563 -A01N1 -0.114168 3.533610 0.456317 -A02H2 -0.336084 2.624460 0.806113 -A03H3 -0.704536 4.195033 0.916904 -A04H4 0.831884 3.738080 0.703976 - - - IND DIPOLES NORM: 0.001804 - IND DIPOLES NORM: 0.000060 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.89411794E-04 2.21813571E-04 -1.35071898E-04 -TORQUE 7.88342049E-04 6.56077584E-04 -1.61315739E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.28824433E-04 -1.04850506E-04 2.73332057E-04 -TORQUE 3.88515036E-04 4.21794262E-04 -1.06982471E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.05873616E-05 -1.16963065E-04 -1.38260160E-04 -TORQUE -1.11110593E-04 3.75484847E-05 1.32295037E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221566072 - POLARIZATION ENERGY -0.0017269210 - DISPERSION ENERGY -0.0069721243 - EXCHANGE REPULSION ENERGY 0.0145998697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162557827 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.616876 1.658154 -0.549004 -A02H2 1.039174 2.207748 -1.046881 -A03H3 2.051314 1.100155 -1.168339 -A01O1 3.477568 -0.194979 0.032823 -A02H2 4.085358 -0.698388 0.543553 -A03H3 3.049081 0.389914 0.631132 -A01N1 -0.104904 3.535558 0.454092 -A02H2 -0.332639 2.627598 0.803235 -A03H3 -0.684668 4.201368 0.921776 -A04H4 0.845255 3.730027 0.693955 - - - IND DIPOLES NORM: 0.000996 - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.60635623E-05 1.30493016E-04 1.45523380E-05 -TORQUE 4.42103720E-04 3.34280719E-04 -7.04079984E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.51997192E-05 -7.69815625E-06 9.86351895E-05 -TORQUE 6.52497217E-05 1.87574988E-04 -1.23554868E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.08638432E-05 -1.22794859E-04 -1.13187528E-04 -TORQUE -3.38819468E-05 8.37135068E-06 -1.13367878E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222724470 - POLARIZATION ENERGY -0.0017368856 - DISPERSION ENERGY -0.0070294482 - EXCHANGE REPULSION ENERGY 0.0147775589 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162612220 - - - - L-BFGS-B optimizer new step - STATE AFTER 55 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.616876 1.658154 -0.549004 -A02H2 1.039174 2.207748 -1.046881 -A03H3 2.051314 1.100155 -1.168339 -A01O1 3.477568 -0.194979 0.032823 -A02H2 4.085358 -0.698388 0.543553 -A03H3 3.049081 0.389914 0.631132 -A01N1 -0.104904 3.535558 0.454092 -A02H2 -0.332639 2.627598 0.803235 -A03H3 -0.684668 4.201368 0.921776 -A04H4 0.845255 3.730027 0.693955 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222724470 - POLARIZATION ENERGY -0.0017368856 - DISPERSION ENERGY -0.0070294482 - EXCHANGE REPULSION ENERGY 0.0147775589 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162612220 - - - ENERGY CHANGE -0.0000036551 - RMS GRADIENT 0.0001578442 - MAXIMUM GRADIENT 0.0005556854 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.622187 1.663542 -0.546371 -A02H2 1.043303 2.209347 -1.047036 -A03H3 2.079489 1.123886 -1.165501 -A01O1 3.478180 -0.197730 0.027923 -A02H2 4.063139 -0.724312 0.541935 -A03H3 3.018662 0.355836 0.632971 -A01N1 -0.109123 3.535128 0.455954 -A02H2 -0.333148 2.626356 0.805387 -A03H3 -0.690592 4.198864 0.924467 -A04H4 0.840674 3.732961 0.694497 - - - IND DIPOLES NORM: 0.000845 - IND DIPOLES NORM: 0.000026 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.36863046E-05 6.94059930E-05 6.68187947E-05 -TORQUE 1.59445230E-04 7.50358542E-05 -3.32783334E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.98564116E-07 -5.42941673E-06 -2.78990578E-06 -TORQUE -3.57997889E-05 2.39385572E-05 -2.86035494E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.44848687E-05 -6.39765762E-05 -6.40288889E-05 -TORQUE -5.08684901E-05 2.63729476E-05 -1.82260585E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222341445 - POLARIZATION ENERGY -0.0017313445 - DISPERSION ENERGY -0.0070138619 - EXCHANGE REPULSION ENERGY 0.0147127203 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162666304 - - - - L-BFGS-B optimizer new step - STATE AFTER 56 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.622187 1.663542 -0.546371 -A02H2 1.043303 2.209347 -1.047036 -A03H3 2.079489 1.123886 -1.165501 -A01O1 3.478180 -0.197730 0.027923 -A02H2 4.063139 -0.724312 0.541935 -A03H3 3.018662 0.355836 0.632971 -A01N1 -0.109123 3.535128 0.455954 -A02H2 -0.333148 2.626356 0.805387 -A03H3 -0.690592 4.198864 0.924467 -A04H4 0.840674 3.732961 0.694497 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222341445 - POLARIZATION ENERGY -0.0017313445 - DISPERSION ENERGY -0.0070138619 - EXCHANGE REPULSION ENERGY 0.0147127203 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162666304 - - - ENERGY CHANGE -0.0000054085 - RMS GRADIENT 0.0000555216 - MAXIMUM GRADIENT 0.0001688209 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.624600 1.665433 -0.547988 -A02H2 1.043704 2.207498 -1.050382 -A03H3 2.088693 1.130189 -1.165893 -A01O1 3.477701 -0.198390 0.027813 -A02H2 4.056141 -0.731819 0.542143 -A03H3 3.008889 0.345529 0.634478 -A01N1 -0.110671 3.534843 0.457636 -A02H2 -0.331158 2.625048 0.806655 -A03H3 -0.692134 4.196490 0.929102 -A04H4 0.839471 3.734756 0.693054 - - - IND DIPOLES NORM: 0.000374 - IND DIPOLES NORM: 0.000017 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.39634961E-05 8.28378352E-06 2.37981281E-05 -TORQUE 3.56305685E-05 -1.41180476E-05 -8.03398676E-06 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.02980938E-06 -7.63742129E-06 -1.39609579E-05 -TORQUE -2.86724489E-05 4.75813862E-06 7.75753560E-07 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.93368670E-06 -6.46362228E-07 -9.83717021E-06 -TORQUE -3.29351141E-05 1.86772656E-05 1.12455727E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221598215 - POLARIZATION ENERGY -0.0017197454 - DISPERSION ENERGY -0.0069927702 - EXCHANGE REPULSION ENERGY 0.0146047623 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162675748 - - - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 1.624600 1.665433 -0.547988 -A02H2 1.043704 2.207498 -1.050382 -A03H3 2.088693 1.130189 -1.165893 -A01O1 3.477701 -0.198390 0.027813 -A02H2 4.056141 -0.731819 0.542143 -A03H3 3.008889 0.345529 0.634478 -A01N1 -0.110671 3.534843 0.457636 -A02H2 -0.331158 2.625048 0.806655 -A03H3 -0.692134 4.196490 0.929102 -A04H4 0.839471 3.734756 0.693054 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221598215 - POLARIZATION ENERGY -0.0017197454 - DISPERSION ENERGY -0.0069927702 - EXCHANGE REPULSION ENERGY 0.0146047623 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162675748 - - - ENERGY CHANGE -0.0000009444 - RMS GRADIENT 0.0000147333 - MAXIMUM GRADIENT 0.0000350264 - - - -OPTIMIZATION CONVERGED IN 57 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/opt_3.out.y b/tests/opt_3.out.y deleted file mode 100644 index 335e7d4a..00000000 --- a/tests/opt_3.out.y +++ /dev/null @@ -1,5936 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY MINIMIZATION JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803252 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650480 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - IND DIPOLES NORM: 0.007282 - IND DIPOLES NORM: 0.000154 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.93106254E-03 -7.06886647E-04 3.06575992E-04 -TORQUE 1.20599833E-03 5.85554953E-04 -6.87901224E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.87329568E-03 4.94008333E-04 -2.23242692E-04 -TORQUE -9.34368653E-04 -1.54326685E-03 -2.01692547E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.77668540E-05 2.12878314E-04 -8.33333002E-05 -TORQUE 3.84487534E-04 -1.83073314E-04 3.73953916E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725809 - POLARIZATION ENERGY -0.0001714432 - DISPERSION ENERGY -0.0007043953 - EXCHANGE REPULSION ENERGY 0.0003162675 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321518 - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 0.601572 0.104050 0.096435 -A02H2 -0.317017 0.239412 -0.050350 -A03H3 0.803252 -0.745809 -0.251042 -A01O1 4.188583 0.118985 -0.018670 -A02H2 4.919659 0.709567 -0.039049 -A03H3 3.416304 0.650480 -0.087761 -A01N1 0.235191 4.772273 -0.103166 -A02H2 -0.523189 4.322511 0.366654 -A03H3 0.517310 5.557741 0.446020 -A04H4 0.999952 4.130518 -0.141193 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035725809 - POLARIZATION ENERGY -0.0001714432 - DISPERSION ENERGY -0.0007043953 - EXCHANGE REPULSION ENERGY 0.0003162675 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0041321518 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0010961175 - MAXIMUM GRADIENT 0.0020970564 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.803067 0.200630 0.052451 -A02H2 -0.095009 -0.031356 -0.100251 -A03H3 1.310241 -0.570358 -0.126508 -A01O1 4.022063 0.088628 -0.012857 -A02H2 4.040059 1.017786 0.128621 -A03H3 3.129293 -0.180524 0.106277 -A01N1 0.231340 4.747850 -0.094477 -A02H2 -0.588724 4.465583 0.401484 -A03H3 0.656685 5.496884 0.411671 -A04H4 0.868565 3.978408 -0.102201 - - - IND DIPOLES NORM: 0.010227 - IND DIPOLES NORM: 0.000304 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.74074913E-03 2.21398364E-03 1.27020194E-03 -TORQUE -2.14567505E-03 -4.09066795E-03 1.26932007E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.82188129E-03 -2.56119880E-03 -1.27052494E-03 -TORQUE 2.14723643E-03 -3.52166651E-03 3.32387121E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.11321628E-05 3.47215166E-04 3.22999518E-07 -TORQUE 6.02223139E-05 -2.73265421E-04 6.22931222E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003221349 - POLARIZATION ENERGY -0.0003616938 - DISPERSION ENERGY -0.0014365132 - EXCHANGE REPULSION ENERGY 0.0023619408 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002415989 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.647812 0.126643 0.086736 -A02H2 -0.277832 0.179824 -0.068281 -A03H3 0.919988 -0.719072 -0.220448 -A01O1 4.152861 0.107794 -0.017110 -A02H2 4.751210 0.832800 -0.021520 -A03H3 3.288516 0.477226 -0.027186 -A01N1 0.234328 4.766769 -0.101203 -A02H2 -0.540699 4.353849 0.375228 -A03H3 0.549293 5.546619 0.438044 -A04H4 0.972302 4.094047 -0.132769 - - - IND DIPOLES NORM: 0.009187 - IND DIPOLES NORM: 0.000185 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.16439665E-03 -3.60133964E-06 3.69606666E-04 -TORQUE 9.78940908E-04 3.32191575E-05 1.63757796E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.10525867E-03 -2.40244468E-04 -3.04146378E-04 -TORQUE -6.90921090E-04 -1.48791117E-03 5.69481395E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.91379816E-05 2.43845808E-04 -6.54602876E-05 -TORQUE 3.27004304E-04 -2.02647468E-04 4.26745272E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0043731548 - POLARIZATION ENERGY -0.0002237796 - DISPERSION ENERGY -0.0008242141 - EXCHANGE REPULSION ENERGY 0.0005621766 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0048589718 - - - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.647812 0.126643 0.086736 -A02H2 -0.277832 0.179824 -0.068281 -A03H3 0.919988 -0.719072 -0.220448 -A01O1 4.152861 0.107794 -0.017110 -A02H2 4.751210 0.832800 -0.021520 -A03H3 3.288516 0.477226 -0.027186 -A01N1 0.234328 4.766769 -0.101203 -A02H2 -0.540699 4.353849 0.375228 -A03H3 0.549293 5.546619 0.438044 -A04H4 0.972302 4.094047 -0.132769 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0043731548 - POLARIZATION ENERGY -0.0002237796 - DISPERSION ENERGY -0.0008242141 - EXCHANGE REPULSION ENERGY 0.0005621766 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0048589718 - - - ENERGY CHANGE -0.0007268200 - RMS GRADIENT 0.0009869557 - MAXIMUM GRADIENT 0.0021643966 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.747827 0.146228 0.066289 -A02H2 -0.180587 0.216023 -0.063523 -A03H3 0.986369 -0.726584 -0.188605 -A01O1 4.067179 0.103264 -0.012593 -A02H2 4.541793 0.913359 0.033903 -A03H3 3.157067 0.324073 0.068728 -A01N1 0.232637 4.755900 -0.097863 -A02H2 -0.569701 4.415879 0.390803 -A03H3 0.611982 5.519190 0.423330 -A04H4 0.914619 4.026090 -0.118695 - - - IND DIPOLES NORM: 0.002692 - IND DIPOLES NORM: 0.000060 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.98571873E-03 6.74870805E-04 3.47298108E-04 -TORQUE 1.19437328E-04 -4.26652084E-04 3.29222528E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.94862763E-03 -9.43215488E-04 -2.96256603E-04 -TORQUE 1.03685393E-04 -9.17847408E-04 2.99966608E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.70911073E-05 2.68344683E-04 -5.10415051E-05 -TORQUE 3.04326447E-04 -2.86541194E-04 4.28517226E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0055092636 - POLARIZATION ENERGY -0.0003523075 - DISPERSION ENERGY -0.0011163452 - EXCHANGE REPULSION ENERGY 0.0013309962 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056469201 - - - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.747827 0.146228 0.066289 -A02H2 -0.180587 0.216023 -0.063523 -A03H3 0.986369 -0.726584 -0.188605 -A01O1 4.067179 0.103264 -0.012593 -A02H2 4.541793 0.913359 0.033903 -A03H3 3.157067 0.324073 0.068728 -A01N1 0.232637 4.755900 -0.097863 -A02H2 -0.569701 4.415879 0.390803 -A03H3 0.611982 5.519190 0.423330 -A04H4 0.914619 4.026090 -0.118695 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0055092636 - POLARIZATION ENERGY -0.0003523075 - DISPERSION ENERGY -0.0011163452 - EXCHANGE REPULSION ENERGY 0.0013309962 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056469201 - - - ENERGY CHANGE -0.0007879483 - RMS GRADIENT 0.0016608618 - MAXIMUM GRADIENT 0.0032922253 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968548 0.164381 0.023068 -A02H2 0.066397 0.420317 -0.042467 -A03H3 0.994672 -0.760343 -0.143900 -A01O1 3.867912 0.108796 -0.000191 -A02H2 4.244548 0.954961 0.160511 -A03H3 2.958599 0.175457 0.228678 -A01N1 0.229345 4.731329 -0.090759 -A02H2 -0.610723 4.557665 0.421376 -A03H3 0.746211 5.436655 0.392481 -A04H4 0.772561 3.892840 -0.087800 - - - IND DIPOLES NORM: 0.008700 - IND DIPOLES NORM: 0.000417 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.99890119E-03 1.60177776E-03 1.16952810E-04 -TORQUE -2.10347132E-03 -5.23520546E-04 2.78845291E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.89910833E-03 -1.81532241E-03 -7.97256228E-05 -TORQUE 2.09282939E-03 6.63880813E-04 6.51721358E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.97928529E-05 2.13544652E-04 -3.72271876E-05 -TORQUE 2.81774769E-04 -4.55191262E-04 -1.27763886E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0093562037 - POLARIZATION ENERGY -0.0009856952 - DISPERSION ENERGY -0.0023326649 - EXCHANGE REPULSION ENERGY 0.0070476987 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0056268652 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.865810 0.156336 0.043248 -A02H2 -0.054266 0.324800 -0.050327 -A03H3 0.991967 -0.751188 -0.166891 -A01O1 3.961279 0.105764 -0.006050 -A02H2 4.381975 0.939858 0.098720 -A03H3 3.046581 0.247642 0.157885 -A01N1 0.230891 4.742828 -0.094078 -A02H2 -0.595334 4.490657 0.407835 -A03H3 0.684753 5.478637 0.406672 -A04H4 0.841291 3.951946 -0.102682 - - - IND DIPOLES NORM: 0.004742 - IND DIPOLES NORM: 0.000170 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.89603076E-04 1.06873894E-03 1.67422362E-04 -TORQUE -9.61510581E-04 -4.41450187E-04 3.16620854E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 6.15244071E-04 -1.32770677E-03 -1.23723361E-04 -TORQUE 1.06346039E-03 1.61134290E-04 4.54334057E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.56409950E-05 2.58967830E-04 -4.36990003E-05 -TORQUE 3.02557863E-04 -3.82643222E-04 2.10597289E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0073973374 - POLARIZATION ENERGY -0.0006115443 - DISPERSION ENERGY -0.0016239469 - EXCHANGE REPULSION ENERGY 0.0032540575 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063787711 - - - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.865810 0.156336 0.043248 -A02H2 -0.054266 0.324800 -0.050327 -A03H3 0.991967 -0.751188 -0.166891 -A01O1 3.961279 0.105764 -0.006050 -A02H2 4.381975 0.939858 0.098720 -A03H3 3.046581 0.247642 0.157885 -A01N1 0.230891 4.742828 -0.094078 -A02H2 -0.595334 4.490657 0.407835 -A03H3 0.684753 5.478637 0.406672 -A04H4 0.841291 3.951946 -0.102682 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0073973374 - POLARIZATION ENERGY -0.0006115443 - DISPERSION ENERGY -0.0016239469 - EXCHANGE REPULSION ENERGY 0.0032540575 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063787711 - - - ENERGY CHANGE -0.0007318510 - RMS GRADIENT 0.0019316401 - MAXIMUM GRADIENT 0.0045433406 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.931138 0.150707 0.029554 -A02H2 0.032168 0.413719 -0.050154 -A03H3 0.958665 -0.765819 -0.177561 -A01O1 3.891382 0.117793 0.000640 -A02H2 4.440664 0.873913 0.101869 -A03H3 3.015925 0.397648 0.197949 -A01N1 0.231317 4.728137 -0.089945 -A02H2 -0.607169 4.545304 0.421591 -A03H3 0.740268 5.438820 0.393847 -A04H4 0.783503 3.895528 -0.086890 - - - IND DIPOLES NORM: 0.003601 - IND DIPOLES NORM: 0.000179 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.92126730E-04 1.15651314E-04 -2.01465603E-04 -TORQUE -8.83370273E-04 4.26567072E-04 -4.04820097E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.17597709E-04 -3.31140952E-04 2.47033790E-04 -TORQUE 9.29415816E-04 1.41998353E-03 1.92101341E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.45290217E-05 2.15489639E-04 -4.55681875E-05 -TORQUE 3.00485123E-04 -4.00851421E-04 -4.59135406E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0091206984 - POLARIZATION ENERGY -0.0008464615 - DISPERSION ENERGY -0.0020110217 - EXCHANGE REPULSION ENERGY 0.0048527972 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0071253844 - - - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.931138 0.150707 0.029554 -A02H2 0.032168 0.413719 -0.050154 -A03H3 0.958665 -0.765819 -0.177561 -A01O1 3.891382 0.117793 0.000640 -A02H2 4.440664 0.873913 0.101869 -A03H3 3.015925 0.397648 0.197949 -A01N1 0.231317 4.728137 -0.089945 -A02H2 -0.607169 4.545304 0.421591 -A03H3 0.740268 5.438820 0.393847 -A04H4 0.783503 3.895528 -0.086890 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0091206984 - POLARIZATION ENERGY -0.0008464615 - DISPERSION ENERGY -0.0020110217 - EXCHANGE REPULSION ENERGY 0.0048527972 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0071253844 - - - ENERGY CHANGE -0.0007466133 - RMS GRADIENT 0.0007583003 - MAXIMUM GRADIENT 0.0019210134 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.905222 0.146905 0.037741 -A02H2 -0.002301 0.370896 -0.061777 -A03H3 0.982560 -0.758935 -0.201316 -A01O1 3.903717 0.123487 -0.000692 -A02H2 4.564998 0.788833 0.060114 -A03H3 3.081213 0.552350 0.151752 -A01N1 0.233224 4.724482 -0.089129 -A02H2 -0.603861 4.535160 0.422343 -A03H3 0.736716 5.438944 0.394808 -A04H4 0.791750 3.896112 -0.086202 - - - IND DIPOLES NORM: 0.003069 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.51629280E-03 -7.88468939E-04 -1.79889988E-04 -TORQUE -1.91069488E-04 8.41541969E-04 -1.98238642E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.55791946E-03 5.49291255E-04 2.30888714E-04 -TORQUE 2.69424755E-04 8.97096993E-04 -1.11567499E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.16266622E-05 2.39177683E-04 -5.09987264E-05 -TORQUE 3.01692180E-04 -3.36612118E-04 8.54251431E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081802230 - POLARIZATION ENERGY -0.0006786438 - DISPERSION ENERGY -0.0018205465 - EXCHANGE REPULSION ENERGY 0.0033888727 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0072905406 - - - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.905222 0.146905 0.037741 -A02H2 -0.002301 0.370896 -0.061777 -A03H3 0.982560 -0.758935 -0.201316 -A01O1 3.903717 0.123487 -0.000692 -A02H2 4.564998 0.788833 0.060114 -A03H3 3.081213 0.552350 0.151752 -A01N1 0.233224 4.724482 -0.089129 -A02H2 -0.603861 4.535160 0.422343 -A03H3 0.736716 5.438944 0.394808 -A04H4 0.791750 3.896112 -0.086202 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081802230 - POLARIZATION ENERGY -0.0006786438 - DISPERSION ENERGY -0.0018205465 - EXCHANGE REPULSION ENERGY 0.0033888727 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0072905406 - - - ENERGY CHANGE -0.0001651562 - RMS GRADIENT 0.0009897400 - MAXIMUM GRADIENT 0.0020723681 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.933416 0.154777 0.037795 -A02H2 0.019153 0.343345 -0.072836 -A03H3 1.050029 -0.745366 -0.206784 -A01O1 3.871162 0.123705 -0.000718 -A02H2 4.554217 0.767245 0.053741 -A03H3 3.063002 0.581979 0.142592 -A01N1 0.234027 4.717574 -0.087439 -A02H2 -0.606063 4.552763 0.427577 -A03H3 0.756779 5.422249 0.390388 -A04H4 0.771505 3.875418 -0.080595 - - - IND DIPOLES NORM: 0.001048 - IND DIPOLES NORM: 0.000029 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.03342999E-03 -7.43814657E-04 -1.41966989E-04 -TORQUE -1.29902422E-04 9.21303239E-04 -2.23049539E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.07818600E-03 4.87844650E-04 1.92371014E-04 -TORQUE 2.20533979E-04 5.44783056E-04 -5.29099270E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.47560116E-05 2.55970006E-04 -5.04040249E-05 -TORQUE 2.91152016E-04 -3.11811284E-04 8.27028512E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0088064043 - POLARIZATION ENERGY -0.0007469930 - DISPERSION ENERGY -0.0020358522 - EXCHANGE REPULSION ENERGY 0.0040565650 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0075326845 - - - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.933416 0.154777 0.037795 -A02H2 0.019153 0.343345 -0.072836 -A03H3 1.050029 -0.745366 -0.206784 -A01O1 3.871162 0.123705 -0.000718 -A02H2 4.554217 0.767245 0.053741 -A03H3 3.063002 0.581979 0.142592 -A01N1 0.234027 4.717574 -0.087439 -A02H2 -0.606063 4.552763 0.427577 -A03H3 0.756779 5.422249 0.390388 -A04H4 0.771505 3.875418 -0.080595 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0088064043 - POLARIZATION ENERGY -0.0007469930 - DISPERSION ENERGY -0.0020358522 - EXCHANGE REPULSION ENERGY 0.0040565650 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0075326845 - - - ENERGY CHANGE -0.0002421439 - RMS GRADIENT 0.0009080486 - MAXIMUM GRADIENT 0.0023420542 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.471952 0.297666 0.047759 -A02H2 1.002194 -0.298922 -0.506394 -A03H3 2.385599 0.128671 -0.094940 -A01O1 3.187316 0.174130 -0.010777 -A02H2 4.067777 -0.153448 0.023198 -A03H3 3.251998 1.086508 -0.227704 -A01N1 0.255517 4.553927 -0.048509 -A02H2 -0.495812 4.909945 0.505486 -A03H3 1.109487 4.926718 0.311934 -A04H4 0.279398 3.561440 0.063545 - - - IND DIPOLES NORM: 0.067989 - IND DIPOLES NORM: 0.023714 - IND DIPOLES NORM: 0.008893 - IND DIPOLES NORM: 0.003307 - IND DIPOLES NORM: 0.001230 - IND DIPOLES NORM: 0.000457 - IND DIPOLES NORM: 0.000170 - IND DIPOLES NORM: 0.000063 - IND DIPOLES NORM: 0.000024 - IND DIPOLES NORM: 0.000009 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 9.14325066E-01 1.30105772E-01 8.71480482E-02 -TORQUE 1.18413442E-02 -2.75285951E-01 4.30346049E-01 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -9.14041328E-01 -1.31205796E-01 -8.71626426E-02 -TORQUE -1.18679720E-02 -6.41083441E-02 8.55418400E-02 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.83738294E-04 1.10002329E-03 1.45944639E-05 -TORQUE -6.02369289E-04 7.61165535E-04 -4.91200903E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0450335188 - POLARIZATION ENERGY -0.0188221558 - DISPERSION ENERGY -0.0497568806 - EXCHANGE REPULSION ENERGY 0.5843224566 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.4707099015 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.065530 0.197959 0.041989 -A02H2 0.149561 0.132494 -0.158984 -A03H3 1.454735 -0.614405 -0.226822 -A01O1 3.703351 0.128468 -0.002051 -A02H2 4.533322 0.569565 0.013926 -A03H3 3.046290 0.797098 0.067804 -A01N1 0.239330 4.678082 -0.078045 -A02H2 -0.606077 4.642673 0.453169 -A03H3 0.858343 5.323077 0.368005 -A04H4 0.661532 3.773079 -0.048529 - - - IND DIPOLES NORM: 0.093955 - IND DIPOLES NORM: 0.004036 - IND DIPOLES NORM: 0.000049 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.26492729E-03 -3.38624928E-05 1.10637591E-04 -TORQUE 1.05183975E-03 1.32209709E-03 -2.50002467E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.23242117E-03 -3.65018455E-04 -6.02398122E-05 -TORQUE -8.46624706E-04 -1.53021563E-03 4.17589392E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -3.25061294E-05 3.98880948E-04 -5.03977784E-05 -TORQUE 2.12413926E-04 -1.03038880E-04 2.30442649E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0128918072 - POLARIZATION ENERGY -0.0010984453 - DISPERSION ENERGY -0.0036683983 - EXCHANGE REPULSION ENERGY 0.0090337930 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0086248577 - - - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.065530 0.197959 0.041989 -A02H2 0.149561 0.132494 -0.158984 -A03H3 1.454735 -0.614405 -0.226822 -A01O1 3.703351 0.128468 -0.002051 -A02H2 4.533322 0.569565 0.013926 -A03H3 3.046290 0.797098 0.067804 -A01N1 0.239330 4.678082 -0.078045 -A02H2 -0.606077 4.642673 0.453169 -A03H3 0.858343 5.323077 0.368005 -A04H4 0.661532 3.773079 -0.048529 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0128918072 - POLARIZATION ENERGY -0.0010984453 - DISPERSION ENERGY -0.0036683983 - EXCHANGE REPULSION ENERGY 0.0090337930 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0086248577 - - - ENERGY CHANGE -0.0010921732 - RMS GRADIENT 0.0020262867 - MAXIMUM GRADIENT 0.0042645618 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.127604 0.226403 0.051074 -A02H2 0.293310 -0.078479 -0.256619 -A03H3 1.758814 -0.419224 -0.210484 -A01O1 3.600641 0.141120 -0.006491 -A02H2 4.525114 0.311476 -0.008610 -A03H3 3.176424 0.979490 -0.035660 -A01N1 0.244471 4.646325 -0.070855 -A02H2 -0.594144 4.701039 0.469411 -A03H3 0.925385 5.241699 0.353457 -A04H4 0.582193 3.707235 -0.023856 - - - IND DIPOLES NORM: 0.012123 - IND DIPOLES NORM: 0.001041 - IND DIPOLES NORM: 0.000020 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.45704558E-02 2.05663944E-03 8.75878055E-04 -TORQUE 3.03225877E-03 -2.42189232E-03 1.10608538E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.45625043E-02 -2.65661463E-03 -8.17866113E-04 -TORQUE -2.52562599E-03 -2.29975791E-03 1.29953902E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.95149089E-06 5.99975194E-04 -5.80119418E-05 -TORQUE 1.23129445E-04 1.76840465E-04 4.91763394E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0174963946 - POLARIZATION ENERGY -0.0016554418 - DISPERSION ENERGY -0.0053265227 - EXCHANGE REPULSION ENERGY 0.0181342397 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0063441195 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.079058 0.204603 0.044033 -A02H2 0.173764 0.084352 -0.178807 -A03H3 1.524800 -0.577786 -0.225886 -A01O1 3.681090 0.130651 -0.002934 -A02H2 4.538337 0.516279 0.006667 -A03H3 3.069402 0.842724 0.046715 -A01N1 0.240441 4.671239 -0.076496 -A02H2 -0.604209 4.655303 0.456860 -A03H3 0.873188 5.306109 0.364782 -A04H4 0.644707 3.758209 -0.043299 - - - IND DIPOLES NORM: 0.010095 - IND DIPOLES NORM: 0.000640 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 4.05201322E-03 1.38163822E-04 1.76909158E-04 -TORQUE 1.46430705E-03 1.07923575E-03 -1.25507965E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.02837320E-03 -5.76786585E-04 -1.25224398E-04 -TORQUE -1.22009445E-03 -1.70377039E-03 4.01192586E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.36400216E-05 4.38622763E-04 -5.16847596E-05 -TORQUE 1.94187230E-04 -4.61447590E-05 2.96499050E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135499359 - POLARIZATION ENERGY -0.0011388944 - DISPERSION ENERGY -0.0039521305 - EXCHANGE REPULSION ENERGY 0.0098728412 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0087681196 - - - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.079058 0.204603 0.044033 -A02H2 0.173764 0.084352 -0.178807 -A03H3 1.524800 -0.577786 -0.225886 -A01O1 3.681090 0.130651 -0.002934 -A02H2 4.538337 0.516279 0.006667 -A03H3 3.069402 0.842724 0.046715 -A01N1 0.240441 4.671239 -0.076496 -A02H2 -0.604209 4.655303 0.456860 -A03H3 0.873188 5.306109 0.364782 -A04H4 0.644707 3.758209 -0.043299 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135499359 - POLARIZATION ENERGY -0.0011388944 - DISPERSION ENERGY -0.0039521305 - EXCHANGE REPULSION ENERGY 0.0098728412 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0087681196 - - - ENERGY CHANGE -0.0001432619 - RMS GRADIENT 0.0020349887 - MAXIMUM GRADIENT 0.0040845715 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.025511 0.211430 0.052787 -A02H2 0.147663 -0.008486 -0.201564 -A03H3 1.566202 -0.512123 -0.207596 -A01O1 3.720050 0.133878 -0.008432 -A02H2 4.609845 0.437087 -0.006568 -A03H3 3.178142 0.901886 0.004750 -A01N1 0.242427 4.664925 -0.076051 -A02H2 -0.602016 4.649044 0.457634 -A03H3 0.875223 5.300090 0.364733 -A04H4 0.646877 3.751985 -0.042646 - - - IND DIPOLES NORM: 0.004422 - IND DIPOLES NORM: 0.000243 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.03813800E-04 -2.41640783E-04 1.66805255E-04 -TORQUE 1.89011426E-03 1.01426503E-03 6.62624016E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.23224267E-04 -2.75518572E-04 -1.15455577E-04 -TORQUE -1.61849336E-03 -1.59724352E-03 1.12419500E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.94104668E-05 5.17159355E-04 -5.13496783E-05 -TORQUE 1.48623630E-04 5.39007675E-05 5.28234989E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0115030308 - POLARIZATION ENERGY -0.0008816729 - DISPERSION ENERGY -0.0032545406 - EXCHANGE REPULSION ENERGY 0.0063670352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092722091 - - - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.025511 0.211430 0.052787 -A02H2 0.147663 -0.008486 -0.201564 -A03H3 1.566202 -0.512123 -0.207596 -A01O1 3.720050 0.133878 -0.008432 -A02H2 4.609845 0.437087 -0.006568 -A03H3 3.178142 0.901886 0.004750 -A01N1 0.242427 4.664925 -0.076051 -A02H2 -0.602016 4.649044 0.457634 -A03H3 0.875223 5.300090 0.364733 -A04H4 0.646877 3.751985 -0.042646 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0115030308 - POLARIZATION ENERGY -0.0008816729 - DISPERSION ENERGY -0.0032545406 - EXCHANGE REPULSION ENERGY 0.0063670352 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092722091 - - - ENERGY CHANGE -0.0005040894 - RMS GRADIENT 0.0007376652 - MAXIMUM GRADIENT 0.0019020030 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.036922 0.219442 0.045904 -A02H2 0.158301 -0.012866 -0.194373 -A03H3 1.578447 -0.511969 -0.189604 -A01O1 3.704721 0.140293 -0.008696 -A02H2 4.613279 0.381452 -0.002429 -A03H3 3.217175 0.941823 0.050654 -A01N1 0.242852 4.653086 -0.074067 -A02H2 -0.599504 4.682122 0.462355 -A03H3 0.905919 5.263052 0.357719 -A04H4 0.604769 3.722824 -0.031812 - - - IND DIPOLES NORM: 0.001759 - IND DIPOLES NORM: 0.000046 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.85351972E-04 -9.20269183E-04 3.38444576E-05 -TORQUE 1.23807145E-03 8.86037319E-04 -6.65893006E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.82542873E-04 3.77469000E-04 -2.50545145E-06 -TORQUE -1.05762190E-03 -8.97970228E-04 -9.76837688E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.80909898E-06 5.42800183E-04 -3.13390061E-05 -TORQUE 3.27135716E-05 2.66225933E-05 4.45894908E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119060712 - POLARIZATION ENERGY -0.0009128243 - DISPERSION ENERGY -0.0033865368 - EXCHANGE REPULSION ENERGY 0.0067578764 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0094475559 - - - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.036922 0.219442 0.045904 -A02H2 0.158301 -0.012866 -0.194373 -A03H3 1.578447 -0.511969 -0.189604 -A01O1 3.704721 0.140293 -0.008696 -A02H2 4.613279 0.381452 -0.002429 -A03H3 3.217175 0.941823 0.050654 -A01N1 0.242852 4.653086 -0.074067 -A02H2 -0.599504 4.682122 0.462355 -A03H3 0.905919 5.263052 0.357719 -A04H4 0.604769 3.722824 -0.031812 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119060712 - POLARIZATION ENERGY -0.0009128243 - DISPERSION ENERGY -0.0033865368 - EXCHANGE REPULSION ENERGY 0.0067578764 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0094475559 - - - ENERGY CHANGE -0.0001753468 - RMS GRADIENT 0.0006522395 - MAXIMUM GRADIENT 0.0011883360 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.031314 0.237467 0.037175 -A02H2 0.155732 -0.032008 -0.173571 -A03H3 1.587592 -0.496014 -0.153179 -A01O1 3.709900 0.139101 -0.010640 -A02H2 4.618686 0.379014 0.004336 -A03H3 3.224188 0.930839 0.133957 -A01N1 0.242830 4.639049 -0.072951 -A02H2 -0.594519 4.717262 0.466386 -A03H3 0.938827 5.217397 0.350439 -A04H4 0.555653 3.691515 -0.023181 - - - IND DIPOLES NORM: 0.002164 - IND DIPOLES NORM: 0.000042 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.50897160E-04 -7.24652942E-04 2.02911790E-05 -TORQUE 2.01901214E-04 6.28886031E-05 -1.47506290E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.22379326E-04 1.58175545E-04 -2.39332765E-05 -TORQUE -1.23503569E-04 -1.64994643E-04 -4.22430873E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.85178341E-05 5.66477397E-04 3.64209753E-06 -TORQUE -1.42880513E-04 -3.45567142E-05 3.25128583E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119796022 - POLARIZATION ENERGY -0.0009011293 - DISPERSION ENERGY -0.0033403874 - EXCHANGE REPULSION ENERGY 0.0065866014 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0096345174 - - - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.031314 0.237467 0.037175 -A02H2 0.155732 -0.032008 -0.173571 -A03H3 1.587592 -0.496014 -0.153179 -A01O1 3.709900 0.139101 -0.010640 -A02H2 4.618686 0.379014 0.004336 -A03H3 3.224188 0.930839 0.133957 -A01N1 0.242830 4.639049 -0.072951 -A02H2 -0.594519 4.717262 0.466386 -A03H3 0.938827 5.217397 0.350439 -A04H4 0.555653 3.691515 -0.023181 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119796022 - POLARIZATION ENERGY -0.0009011293 - DISPERSION ENERGY -0.0033403874 - EXCHANGE REPULSION ENERGY 0.0065866014 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0096345174 - - - ENERGY CHANGE -0.0001869615 - RMS GRADIENT 0.0003015113 - MAXIMUM GRADIENT 0.0007246529 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.026118 0.266551 0.031744 -A02H2 0.150214 -0.014251 -0.162208 -A03H3 1.584624 -0.470156 -0.138575 -A01O1 3.713526 0.138278 -0.009969 -A02H2 4.624474 0.369654 0.007711 -A03H3 3.235895 0.927495 0.170808 -A01N1 0.244080 4.612953 -0.072272 -A02H2 -0.579647 4.743382 0.477835 -A03H3 0.980906 5.144854 0.342848 -A04H4 0.496372 3.647287 -0.027621 - - - IND DIPOLES NORM: 0.001092 - IND DIPOLES NORM: 0.000031 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.16711536E-04 -6.37434652E-04 2.86625739E-05 -TORQUE -2.38254333E-04 -2.87205515E-04 1.08652315E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.70203204E-05 3.80697299E-05 -4.04712835E-05 -TORQUE 2.83144834E-04 1.12020301E-04 -1.14724413E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.96912155E-05 5.99364922E-04 1.18087097E-05 -TORQUE -1.71595086E-04 -5.47039635E-05 1.02641024E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119085840 - POLARIZATION ENERGY -0.0008959357 - DISPERSION ENERGY -0.0033002624 - EXCHANGE REPULSION ENERGY 0.0063909338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0097138483 - - - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.026118 0.266551 0.031744 -A02H2 0.150214 -0.014251 -0.162208 -A03H3 1.584624 -0.470156 -0.138575 -A01O1 3.713526 0.138278 -0.009969 -A02H2 4.624474 0.369654 0.007711 -A03H3 3.235895 0.927495 0.170808 -A01N1 0.244080 4.612953 -0.072272 -A02H2 -0.579647 4.743382 0.477835 -A03H3 0.980906 5.144854 0.342848 -A04H4 0.496372 3.647287 -0.027621 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119085840 - POLARIZATION ENERGY -0.0008959357 - DISPERSION ENERGY -0.0033002624 - EXCHANGE REPULSION ENERGY 0.0063909338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0097138483 - - - ENERGY CHANGE -0.0000793309 - RMS GRADIENT 0.0002343450 - MAXIMUM GRADIENT 0.0006374347 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.016480 0.344866 0.021708 -A02H2 0.139357 0.053860 -0.150473 -A03H3 1.575455 -0.396589 -0.124803 -A01O1 3.714385 0.138883 -0.005249 -A02H2 4.633200 0.336798 0.011597 -A03H3 3.267033 0.938071 0.206528 -A01N1 0.251192 4.538108 -0.070652 -A02H2 -0.536102 4.753357 0.505536 -A03H3 1.055727 4.975773 0.328507 -A04H4 0.392164 3.549351 -0.045301 - - - IND DIPOLES NORM: 0.001594 - IND DIPOLES NORM: 0.000077 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.30663460E-05 -5.31438677E-04 6.08184591E-05 -TORQUE -6.53100411E-04 -6.27232809E-04 2.43285326E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.82546309E-04 -1.40303901E-04 -6.78849001E-05 -TORQUE 6.69957939E-04 3.12432167E-04 1.83467379E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.05612655E-04 6.71742578E-04 7.06644096E-06 -TORQUE -1.05601237E-04 -5.40302738E-05 -4.38643666E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0118386720 - POLARIZATION ENERGY -0.0009087050 - DISPERSION ENERGY -0.0032720158 - EXCHANGE REPULSION ENERGY 0.0061676946 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0098516981 - - - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.016480 0.344866 0.021708 -A02H2 0.139357 0.053860 -0.150473 -A03H3 1.575455 -0.396589 -0.124803 -A01O1 3.714385 0.138883 -0.005249 -A02H2 4.633200 0.336798 0.011597 -A03H3 3.267033 0.938071 0.206528 -A01N1 0.251192 4.538108 -0.070652 -A02H2 -0.536102 4.753357 0.505536 -A03H3 1.055727 4.975773 0.328507 -A04H4 0.392164 3.549351 -0.045301 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0118386720 - POLARIZATION ENERGY -0.0009087050 - DISPERSION ENERGY -0.0032720158 - EXCHANGE REPULSION ENERGY 0.0061676946 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0098516981 - - - ENERGY CHANGE -0.0001378499 - RMS GRADIENT 0.0003486826 - MAXIMUM GRADIENT 0.0007069672 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.991874 0.537917 -0.000897 -A02H2 0.107398 0.249455 -0.135679 -A03H3 1.537682 -0.219257 -0.112506 -A01O1 3.709744 0.145364 0.009416 -A02H2 4.642003 0.265674 0.019070 -A03H3 3.333071 0.972849 0.248293 -A01N1 0.277183 4.345777 -0.066543 -A02H2 -0.442423 4.647781 0.557249 -A03H3 1.154919 4.644238 0.305823 -A04H4 0.272152 3.346872 -0.084426 - - - IND DIPOLES NORM: 0.002996 - IND DIPOLES NORM: 0.000167 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.78663083E-04 -3.82478159E-04 1.31557116E-04 -TORQUE -1.13856196E-03 -8.78303120E-04 7.36973853E-06 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 7.97216347E-04 -3.95142485E-04 -9.43169812E-05 -TORQUE 1.07383127E-03 3.60418009E-04 5.60241045E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.18553264E-04 7.77620645E-04 -3.72401344E-05 -TORQUE 2.65582491E-04 2.15418220E-05 -1.68069341E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0116215640 - POLARIZATION ENERGY -0.0009545188 - DISPERSION ENERGY -0.0032772139 - EXCHANGE REPULSION ENERGY 0.0057206762 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0101326204 - - - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.991874 0.537917 -0.000897 -A02H2 0.107398 0.249455 -0.135679 -A03H3 1.537682 -0.219257 -0.112506 -A01O1 3.709744 0.145364 0.009416 -A02H2 4.642003 0.265674 0.019070 -A03H3 3.333071 0.972849 0.248293 -A01N1 0.277183 4.345777 -0.066543 -A02H2 -0.442423 4.647781 0.557249 -A03H3 1.154919 4.644238 0.305823 -A04H4 0.272152 3.346872 -0.084426 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0116215640 - POLARIZATION ENERGY -0.0009545188 - DISPERSION ENERGY -0.0032772139 - EXCHANGE REPULSION ENERGY 0.0057206762 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0101326204 - - - ENERGY CHANGE -0.0002809223 - RMS GRADIENT 0.0007242474 - MAXIMUM GRADIENT 0.0016806934 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.936589 0.978464 -0.051782 -A02H2 0.047285 0.681869 -0.121383 -A03H3 1.476972 0.211075 -0.104457 -A01O1 3.681094 0.171197 0.045493 -A02H2 4.618521 0.102246 0.033233 -A03H3 3.483474 1.055462 0.295886 -A01N1 0.351113 3.893627 -0.055343 -A02H2 -0.279412 4.234679 0.640557 -A03H3 1.283232 4.040675 0.272814 -A04H4 0.207178 2.909293 -0.147675 - - - IND DIPOLES NORM: 0.010424 - IND DIPOLES NORM: 0.000884 - IND DIPOLES NORM: 0.000025 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.26430177E-03 8.60456421E-03 6.36363033E-04 -TORQUE -1.82200257E-03 -1.49018519E-03 -1.73857541E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.62422559E-03 -1.09024178E-03 -1.94108431E-04 -TORQUE 1.13267671E-03 -3.99425749E-04 1.97268490E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.40076180E-04 -7.51432243E-03 -4.42254602E-04 -TORQUE 1.82162220E-03 8.94587829E-04 -9.50635004E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0138308997 - POLARIZATION ENERGY -0.0015718678 - DISPERSION ENERGY -0.0049054066 - EXCHANGE REPULSION ENERGY 0.0124570140 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0078511601 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.974643 0.675498 -0.016768 -A02H2 0.088457 0.383794 -0.131908 -A03H3 1.518530 -0.085597 -0.109486 -A01O1 3.700641 0.153198 0.020661 -A02H2 4.638671 0.214575 0.023580 -A03H3 3.378560 1.002354 0.263298 -A01N1 0.300177 4.204668 -0.063106 -A02H2 -0.392786 4.521149 0.583267 -A03H3 1.197418 4.456018 0.297365 -A04H4 0.251771 3.207653 -0.105211 - - - IND DIPOLES NORM: 0.008213 - IND DIPOLES NORM: 0.000405 - IND DIPOLES NORM: 0.000009 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.79248696E-04 -5.17027888E-05 2.27301677E-04 -TORQUE -1.33116440E-03 -9.83224338E-04 -1.76297970E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.03477047E-03 -6.21451892E-04 -1.27515616E-04 -TORQUE 1.14891536E-03 1.82064426E-04 9.28770651E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -7.55521776E-04 6.73154681E-04 -9.97860610E-05 -TORQUE 7.09412104E-04 1.62362168E-04 -2.55932128E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0117890305 - POLARIZATION ENERGY -0.0010507217 - DISPERSION ENERGY -0.0034387800 - EXCHANGE REPULSION ENERGY 0.0059247956 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0103537366 - - - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.974643 0.675498 -0.016768 -A02H2 0.088457 0.383794 -0.131908 -A03H3 1.518530 -0.085597 -0.109486 -A01O1 3.700641 0.153198 0.020661 -A02H2 4.638671 0.214575 0.023580 -A03H3 3.378560 1.002354 0.263298 -A01N1 0.300177 4.204668 -0.063106 -A02H2 -0.392786 4.521149 0.583267 -A03H3 1.197418 4.456018 0.297365 -A04H4 0.251771 3.207653 -0.105211 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0117890305 - POLARIZATION ENERGY -0.0010507217 - DISPERSION ENERGY -0.0034387800 - EXCHANGE REPULSION ENERGY 0.0059247956 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0103537366 - - - ENERGY CHANGE -0.0002211162 - RMS GRADIENT 0.0010162653 - MAXIMUM GRADIENT 0.0025593213 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.918202 1.071226 -0.064961 -A02H2 0.035231 0.758002 -0.141953 -A03H3 1.473721 0.314989 -0.121334 -A01O1 3.661602 0.188057 0.056497 -A02H2 4.593807 0.067933 0.041092 -A03H3 3.514178 1.092342 0.266757 -A01N1 0.383002 3.783741 -0.050873 -A02H2 -0.325695 4.019724 0.612615 -A03H3 1.262302 4.085733 0.314898 -A04H4 0.408447 2.788604 -0.135788 - - - IND DIPOLES NORM: 0.016142 - IND DIPOLES NORM: 0.001930 - IND DIPOLES NORM: 0.000073 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.98670188E-03 2.52055388E-02 9.61520582E-04 -TORQUE -1.95476732E-03 -1.37387530E-03 -1.84484830E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.66762069E-03 -1.35372540E-03 -1.86624711E-04 -TORQUE 6.75429906E-04 -7.05715190E-04 2.62838153E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.31908119E-03 -2.38518134E-02 -7.74895870E-04 -TORQUE 1.17596845E-03 9.03617945E-04 -1.61794291E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196599937 - POLARIZATION ENERGY -0.0026900291 - DISPERSION ENERGY -0.0064969811 - EXCHANGE REPULSION ENERGY 0.0263793806 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0024676233 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.960921 0.771797 -0.028490 -A02H2 0.075427 0.474650 -0.134693 -A03H3 1.507571 0.011624 -0.112069 -A01O1 3.691021 0.161492 0.029393 -A02H2 4.630899 0.178813 0.027260 -A03H3 3.410356 1.027304 0.264491 -A01N1 0.320346 4.102286 -0.060140 -A02H2 -0.377123 4.399332 0.590597 -A03H3 1.213500 4.366124 0.301553 -A04H4 0.289988 3.105050 -0.112630 - - - IND DIPOLES NORM: 0.014512 - IND DIPOLES NORM: 0.000848 - IND DIPOLES NORM: 0.000020 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.83473505E-04 6.31419891E-04 3.17270972E-04 -TORQUE -1.37012652E-03 -9.82478183E-04 -3.89119279E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.14719172E-03 -7.86414004E-04 -1.48579510E-04 -TORQUE 1.06303639E-03 -2.37690320E-05 1.23496255E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -8.63718216E-04 1.54994113E-04 -1.68691463E-04 -TORQUE 1.12784890E-03 3.00711992E-04 -3.10450176E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123761243 - POLARIZATION ENERGY -0.0012005272 - DISPERSION ENERGY -0.0036999012 - EXCHANGE REPULSION ENERGY 0.0067240948 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0105524578 - - - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.960921 0.771797 -0.028490 -A02H2 0.075427 0.474650 -0.134693 -A03H3 1.507571 0.011624 -0.112069 -A01O1 3.691021 0.161492 0.029393 -A02H2 4.630899 0.178813 0.027260 -A03H3 3.410356 1.027304 0.264491 -A01N1 0.320346 4.102286 -0.060140 -A02H2 -0.377123 4.399332 0.590597 -A03H3 1.213500 4.366124 0.301553 -A04H4 0.289988 3.105050 -0.112630 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123761243 - POLARIZATION ENERGY -0.0012005272 - DISPERSION ENERGY -0.0036999012 - EXCHANGE REPULSION ENERGY 0.0067240948 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0105524578 - - - ENERGY CHANGE -0.0001987212 - RMS GRADIENT 0.0012220570 - MAXIMUM GRADIENT 0.0031045018 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.943153 0.867144 -0.042780 -A02H2 0.064816 0.557437 -0.170369 -A03H3 1.504841 0.119890 -0.141736 -A01O1 3.665850 0.180368 0.043932 -A02H2 4.605254 0.146151 0.038994 -A03H3 3.433985 1.077837 0.200334 -A01N1 0.356886 3.986672 -0.054367 -A02H2 -0.417518 4.129882 0.560406 -A03H3 1.156914 4.430495 0.347045 -A04H4 0.538018 3.005237 -0.100543 - - - IND DIPOLES NORM: 0.005858 - IND DIPOLES NORM: 0.000417 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.80003932E-04 2.57696423E-03 3.81968385E-04 -TORQUE -8.14094061E-04 -3.71164809E-04 5.91844999E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 9.14317474E-04 -1.00542578E-03 -1.28293857E-04 -TORQUE 2.23494878E-04 -4.33508473E-04 1.72510860E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -5.34313541E-04 -1.57153845E-03 -2.53674528E-04 -TORQUE 1.58404444E-03 2.70074861E-04 -2.87403300E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0149135792 - POLARIZATION ENERGY -0.0016673081 - DISPERSION ENERGY -0.0043098072 - EXCHANGE REPULSION ENERGY 0.0097379788 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0111527158 - - - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.943153 0.867144 -0.042780 -A02H2 0.064816 0.557437 -0.170369 -A03H3 1.504841 0.119890 -0.141736 -A01O1 3.665850 0.180368 0.043932 -A02H2 4.605254 0.146151 0.038994 -A03H3 3.433985 1.077837 0.200334 -A01N1 0.356886 3.986672 -0.054367 -A02H2 -0.417518 4.129882 0.560406 -A03H3 1.156914 4.430495 0.347045 -A04H4 0.538018 3.005237 -0.100543 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0149135792 - POLARIZATION ENERGY -0.0016673081 - DISPERSION ENERGY -0.0043098072 - EXCHANGE REPULSION ENERGY 0.0097379788 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0111527158 - - - ENERGY CHANGE -0.0006002580 - RMS GRADIENT 0.0014023624 - MAXIMUM GRADIENT 0.0028740330 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.947720 0.802297 -0.040811 -A02H2 0.045357 0.639392 -0.247881 -A03H3 1.415148 0.015238 -0.254645 -A01O1 3.628100 0.208456 0.056291 -A02H2 4.567259 0.249139 0.055287 -A03H3 3.324163 1.095381 -0.011989 -A01N1 0.397412 4.004264 -0.047714 -A02H2 -0.380518 3.612224 0.441453 -A03H3 0.689497 4.824575 0.442115 -A04H4 1.146145 3.343420 -0.018733 - - - IND DIPOLES NORM: 0.010219 - IND DIPOLES NORM: 0.000564 - IND DIPOLES NORM: 0.000012 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.42382988E-03 -1.09397655E-03 -3.52085190E-05 -TORQUE 2.00387421E-03 2.34702437E-03 1.65179142E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.43081124E-04 -8.58547380E-05 1.41370005E-04 -TORQUE -1.88508010E-03 -1.02743207E-03 1.31601578E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.80748759E-04 1.17983129E-03 -1.06161486E-04 -TORQUE 8.13249818E-04 -7.54931777E-04 2.57771325E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123108978 - POLARIZATION ENERGY -0.0010577791 - DISPERSION ENERGY -0.0042024293 - EXCHANGE REPULSION ENERGY 0.0068057982 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0107653081 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.945093 0.842179 -0.041932 -A02H2 0.054770 0.588108 -0.204560 -A03H3 1.469790 0.075081 -0.183097 -A01O1 3.651092 0.190925 0.048631 -A02H2 4.591117 0.185718 0.047696 -A03H3 3.390949 1.091654 0.117101 -A01N1 0.372073 3.993561 -0.051834 -A02H2 -0.450148 3.933142 0.512487 -A03H3 1.006328 4.625155 0.391973 -A04H4 0.799221 3.090674 -0.074075 - - - IND DIPOLES NORM: 0.006806 - IND DIPOLES NORM: 0.000457 - IND DIPOLES NORM: 0.000011 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.01607023E-03 7.14551984E-04 1.54715335E-04 -TORQUE 1.83903379E-04 7.50572969E-04 1.35584547E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.00862943E-03 -6.68756639E-04 8.29140734E-06 -TORQUE -6.23499981E-04 -5.26719445E-04 1.07097378E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.44079605E-06 -4.57953456E-05 -1.63006742E-04 -TORQUE 1.28404635E-03 -2.27829450E-04 2.82299026E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146196651 - POLARIZATION ENERGY -0.0015161125 - DISPERSION ENERGY -0.0042818202 - EXCHANGE REPULSION ENERGY 0.0087018989 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117156989 - - - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.945093 0.842179 -0.041932 -A02H2 0.054770 0.588108 -0.204560 -A03H3 1.469790 0.075081 -0.183097 -A01O1 3.651092 0.190925 0.048631 -A02H2 4.591117 0.185718 0.047696 -A03H3 3.390949 1.091654 0.117101 -A01N1 0.372073 3.993561 -0.051834 -A02H2 -0.450148 3.933142 0.512487 -A03H3 1.006328 4.625155 0.391973 -A04H4 0.799221 3.090674 -0.074075 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146196651 - POLARIZATION ENERGY -0.0015161125 - DISPERSION ENERGY -0.0042818202 - EXCHANGE REPULSION ENERGY 0.0087018989 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117156989 - - - ENERGY CHANGE -0.0005629831 - RMS GRADIENT 0.0007402236 - MAXIMUM GRADIENT 0.0013558455 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968460 0.837406 -0.049224 -A02H2 0.057041 0.661672 -0.197908 -A03H3 1.421539 0.026035 -0.190892 -A01O1 3.623717 0.209808 0.048379 -A02H2 4.561036 0.138550 0.042834 -A03H3 3.427796 1.122631 0.158128 -A01N1 0.378971 3.978061 -0.048140 -A02H2 -0.457461 3.910768 0.494086 -A03H3 0.979651 4.644799 0.390949 -A04H4 0.834573 3.089191 -0.025903 - - - IND DIPOLES NORM: 0.002679 - IND DIPOLES NORM: 0.000112 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.06344238E-03 -7.46812790E-04 -1.48433959E-04 -TORQUE 9.04827405E-05 1.44850793E-03 -2.53635465E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.12602687E-03 6.96504364E-04 2.39625920E-04 -TORQUE 5.65811768E-05 1.62819668E-04 -2.35796155E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.25844842E-05 5.03084261E-05 -9.11919609E-05 -TORQUE 8.03401488E-04 -5.29224243E-04 -1.30193655E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0146920060 - POLARIZATION ENERGY -0.0015018676 - DISPERSION ENERGY -0.0045024227 - EXCHANGE REPULSION ENERGY 0.0089687916 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0117275048 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.957163 0.839778 -0.045689 -A02H2 0.055079 0.625829 -0.201076 -A03H3 1.445433 0.049059 -0.187220 -A01O1 3.636950 0.200621 0.048483 -A02H2 4.576162 0.161288 0.045545 -A03H3 3.409817 1.108387 0.138179 -A01N1 0.375612 3.985565 -0.049945 -A02H2 -0.454003 3.921806 0.503074 -A03H3 0.992721 4.635455 0.391615 -A04H4 0.817636 3.089591 -0.049268 - - - IND DIPOLES NORM: 0.001290 - IND DIPOLES NORM: 0.000056 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.11911531E-03 -3.72397732E-05 -6.69325368E-06 -TORQUE 1.15081996E-04 1.11031086E-03 -6.90364238E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.14595320E-03 3.52309576E-05 1.27715339E-04 -TORQUE -2.66792525E-04 -1.88872520E-04 -7.60561159E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.68378862E-05 2.00881561E-06 -1.21022085E-04 -TORQUE 1.01674220E-03 -3.81688736E-04 -4.82164420E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147234700 - POLARIZATION ENERGY -0.0015140881 - DISPERSION ENERGY -0.0043928860 - EXCHANGE REPULSION ENERGY 0.0088220366 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118084074 - - - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.957163 0.839778 -0.045689 -A02H2 0.055079 0.625829 -0.201076 -A03H3 1.445433 0.049059 -0.187220 -A01O1 3.636950 0.200621 0.048483 -A02H2 4.576162 0.161288 0.045545 -A03H3 3.409817 1.108387 0.138179 -A01N1 0.375612 3.985565 -0.049945 -A02H2 -0.454003 3.921806 0.503074 -A03H3 0.992721 4.635455 0.391615 -A04H4 0.817636 3.089591 -0.049268 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147234700 - POLARIZATION ENERGY -0.0015140881 - DISPERSION ENERGY -0.0043928860 - EXCHANGE REPULSION ENERGY 0.0088220366 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118084074 - - - ENERGY CHANGE -0.0000927085 - RMS GRADIENT 0.0005637199 - MAXIMUM GRADIENT 0.0011459532 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.968754 0.832138 -0.045633 -A02H2 0.068016 0.614339 -0.203464 -A03H3 1.460950 0.043886 -0.187325 -A01O1 3.626219 0.202507 0.046654 -A02H2 4.565609 0.167720 0.043547 -A03H3 3.394704 1.107970 0.147709 -A01N1 0.375236 3.990545 -0.048995 -A02H2 -0.458775 3.939289 0.498687 -A03H3 0.993029 4.642705 0.388240 -A04H4 0.811798 3.092042 -0.032861 - - - IND DIPOLES NORM: 0.000671 - IND DIPOLES NORM: 0.000020 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.04586596E-04 -1.93044293E-04 5.30467728E-06 -TORQUE -4.69005390E-06 9.65240077E-04 -1.84174439E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.49808288E-04 3.61542073E-05 7.74986568E-05 -TORQUE -1.89353506E-04 -1.67447478E-04 -6.71384999E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.52216920E-05 1.56890086E-04 -8.28033341E-05 -TORQUE 8.00504879E-04 -4.24986371E-04 1.67709353E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150499908 - POLARIZATION ENERGY -0.0015478853 - DISPERSION ENERGY -0.0044937132 - EXCHANGE REPULSION ENERGY 0.0092291264 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118624629 - - - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.968754 0.832138 -0.045633 -A02H2 0.068016 0.614339 -0.203464 -A03H3 1.460950 0.043886 -0.187325 -A01O1 3.626219 0.202507 0.046654 -A02H2 4.565609 0.167720 0.043547 -A03H3 3.394704 1.107970 0.147709 -A01N1 0.375236 3.990545 -0.048995 -A02H2 -0.458775 3.939289 0.498687 -A03H3 0.993029 4.642705 0.388240 -A04H4 0.811798 3.092042 -0.032861 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150499908 - POLARIZATION ENERGY -0.0015478853 - DISPERSION ENERGY -0.0044937132 - EXCHANGE REPULSION ENERGY 0.0092291264 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0118624629 - - - ENERGY CHANGE -0.0000540555 - RMS GRADIENT 0.0003456364 - MAXIMUM GRADIENT 0.0006713850 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.982075 0.829899 -0.046491 -A02H2 0.079928 0.625873 -0.214354 -A03H3 1.465554 0.037924 -0.197152 -A01O1 3.611885 0.206196 0.044792 -A02H2 4.551849 0.194430 0.042663 -A03H3 3.358166 1.104191 0.158395 -A01N1 0.378889 3.986108 -0.046590 -A02H2 -0.463697 3.942497 0.488483 -A03H3 0.985061 4.653133 0.384442 -A04H4 0.821044 3.091352 -0.001132 - - - IND DIPOLES NORM: 0.000957 - IND DIPOLES NORM: 0.000032 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.87071517E-04 -2.07035399E-04 2.55815081E-05 -TORQUE -1.03585666E-04 8.86659824E-04 4.02913802E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.53553755E-04 3.19626851E-06 1.35163565E-05 -TORQUE -1.41121141E-04 -1.86820919E-04 -3.07041690E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -3.35177626E-05 2.03839130E-04 -3.90978646E-05 -TORQUE 5.24661001E-04 -5.50768145E-04 5.44970425E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154973743 - POLARIZATION ENERGY -0.0015810615 - DISPERSION ENERGY -0.0046824104 - EXCHANGE REPULSION ENERGY 0.0098553368 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119055095 - - - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.982075 0.829899 -0.046491 -A02H2 0.079928 0.625873 -0.214354 -A03H3 1.465554 0.037924 -0.197152 -A01O1 3.611885 0.206196 0.044792 -A02H2 4.551849 0.194430 0.042663 -A03H3 3.358166 1.104191 0.158395 -A01N1 0.378889 3.986108 -0.046590 -A02H2 -0.463697 3.942497 0.488483 -A03H3 0.985061 4.653133 0.384442 -A04H4 0.821044 3.091352 -0.001132 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154973743 - POLARIZATION ENERGY -0.0015810615 - DISPERSION ENERGY -0.0046824104 - EXCHANGE REPULSION ENERGY 0.0098553368 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119055095 - - - ENERGY CHANGE -0.0000430466 - RMS GRADIENT 0.0002173310 - MAXIMUM GRADIENT 0.0004714094 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.987244 0.832758 -0.047245 -A02H2 0.082731 0.651576 -0.228087 -A03H3 1.455567 0.034342 -0.211199 -A01O1 3.605312 0.208845 0.043807 -A02H2 4.545277 0.220710 0.043042 -A03H3 3.328958 1.099029 0.165775 -A01N1 0.383115 3.977636 -0.044338 -A02H2 -0.465366 3.935970 0.481494 -A03H3 0.978340 4.657448 0.381946 -A04H4 0.832404 3.087757 0.022083 - - - IND DIPOLES NORM: 0.000923 - IND DIPOLES NORM: 0.000048 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.80141345E-04 -1.21123349E-04 3.27492631E-05 -TORQUE -1.05917339E-04 9.53513866E-04 4.36731329E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.58199327E-04 -1.63891906E-05 -8.47071640E-06 -TORQUE -1.44415020E-04 -2.23474051E-04 3.08739401E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.19420188E-05 1.37512539E-04 -2.42785467E-05 -TORQUE 4.05956545E-04 -6.64163609E-04 -1.79852413E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156893121 - POLARIZATION ENERGY -0.0015836578 - DISPERSION ENERGY -0.0047973294 - EXCHANGE REPULSION ENERGY 0.0101408805 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119294188 - - - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.987244 0.832758 -0.047245 -A02H2 0.082731 0.651576 -0.228087 -A03H3 1.455567 0.034342 -0.211199 -A01O1 3.605312 0.208845 0.043807 -A02H2 4.545277 0.220710 0.043042 -A03H3 3.328958 1.099029 0.165775 -A01N1 0.383115 3.977636 -0.044338 -A02H2 -0.465366 3.935970 0.481494 -A03H3 0.978340 4.657448 0.381946 -A04H4 0.832404 3.087757 0.022083 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156893121 - POLARIZATION ENERGY -0.0015836578 - DISPERSION ENERGY -0.0047973294 - EXCHANGE REPULSION ENERGY 0.0101408805 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119294188 - - - ENERGY CHANGE -0.0000239093 - RMS GRADIENT 0.0002204451 - MAXIMUM GRADIENT 0.0005161188 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.988656 0.841521 -0.047968 -A02H2 0.085495 0.696624 -0.264717 -A03H3 1.439951 0.040194 -0.242600 -A01O1 3.599291 0.213507 0.042192 -A02H2 4.538629 0.249811 0.043012 -A03H3 3.299764 1.093510 0.182022 -A01N1 0.390564 3.960015 -0.039838 -A02H2 -0.464406 3.918883 0.475420 -A03H3 0.970907 4.657292 0.378685 -A04H4 0.850574 3.078007 0.052947 - - - IND DIPOLES NORM: 0.001330 - IND DIPOLES NORM: 0.000060 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 4.17676671E-04 7.57094979E-05 5.51737983E-05 -TORQUE -3.92163273E-05 1.11384609E-03 3.22975500E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.25625694E-04 -1.64861345E-05 -2.55811913E-05 -TORQUE -2.06740466E-04 -2.90892301E-04 3.66880467E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.94902278E-06 -5.92233633E-05 -2.95926070E-05 -TORQUE 3.83183682E-04 -8.24708390E-04 -2.00765766E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0159294408 - POLARIZATION ENERGY -0.0015974845 - DISPERSION ENERGY -0.0049369781 - EXCHANGE REPULSION ENERGY 0.0104936726 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119702308 - - - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.988656 0.841521 -0.047968 -A02H2 0.085495 0.696624 -0.264717 -A03H3 1.439951 0.040194 -0.242600 -A01O1 3.599291 0.213507 0.042192 -A02H2 4.538629 0.249811 0.043012 -A03H3 3.299764 1.093510 0.182022 -A01N1 0.390564 3.960015 -0.039838 -A02H2 -0.464406 3.918883 0.475420 -A03H3 0.970907 4.657292 0.378685 -A04H4 0.850574 3.078007 0.052947 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0159294408 - POLARIZATION ENERGY -0.0015974845 - DISPERSION ENERGY -0.0049369781 - EXCHANGE REPULSION ENERGY 0.0104936726 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0119702308 - - - ENERGY CHANGE -0.0000408120 - RMS GRADIENT 0.0002612415 - MAXIMUM GRADIENT 0.0005575674 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.985213 0.859917 -0.049415 -A02H2 0.108836 0.813458 -0.386283 -A03H3 1.417739 0.072460 -0.326014 -A01O1 3.588884 0.225006 0.036565 -A02H2 4.525611 0.303702 0.041536 -A03H3 3.250022 1.077832 0.240368 -A01N1 0.407727 3.919605 -0.026150 -A02H2 -0.460666 3.874335 0.465786 -A03H3 0.951781 4.656127 0.373471 -A04H4 0.893554 3.059574 0.123761 - - - IND DIPOLES NORM: 0.003487 - IND DIPOLES NORM: 0.000125 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 5.13017031E-04 4.44959841E-04 2.22918352E-04 -TORQUE 7.43692699E-05 1.30206447E-03 3.30316619E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -6.11135872E-04 2.42839155E-05 -1.05992573E-04 -TORQUE -3.02408738E-04 -4.41680028E-04 9.04317140E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 9.81188413E-05 -4.69243757E-04 -1.16925779E-04 -TORQUE 7.05143195E-04 -1.14324311E-03 -6.45096293E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0165467517 - POLARIZATION ENERGY -0.0016563618 - DISPERSION ENERGY -0.0052286063 - EXCHANGE REPULSION ENERGY 0.0113410279 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0120906920 - - - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.985213 0.859917 -0.049415 -A02H2 0.108836 0.813458 -0.386283 -A03H3 1.417739 0.072460 -0.326014 -A01O1 3.588884 0.225006 0.036565 -A02H2 4.525611 0.303702 0.041536 -A03H3 3.250022 1.077832 0.240368 -A01N1 0.407727 3.919605 -0.026150 -A02H2 -0.460666 3.874335 0.465786 -A03H3 0.951781 4.656127 0.373471 -A04H4 0.893554 3.059574 0.123761 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0165467517 - POLARIZATION ENERGY -0.0016563618 - DISPERSION ENERGY -0.0052286063 - EXCHANGE REPULSION ENERGY 0.0113410279 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0120906920 - - - ENERGY CHANGE -0.0001204612 - RMS GRADIENT 0.0004874320 - MAXIMUM GRADIENT 0.0009767118 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.863730 1.097261 -0.225075 -A02H2 1.708134 1.482759 -0.373564 -A03H3 0.989072 0.165980 -0.251159 -A01O1 3.476970 0.376824 -0.021627 -A02H2 4.310271 0.781219 0.138837 -A03H3 2.931352 0.593320 0.712610 -A01N1 0.613898 3.524513 0.148437 -A02H2 -0.304121 3.131205 0.121888 -A03H3 0.548500 4.436086 0.552064 -A04H4 1.175616 2.958929 0.750719 - - - IND DIPOLES NORM: 0.037613 - IND DIPOLES NORM: 0.002839 - IND DIPOLES NORM: 0.000042 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.12053168E-02 1.37030612E-02 1.24988251E-02 -TORQUE 1.92412573E-03 -2.32896152E-02 -7.96015027E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.14481010E-02 3.84447394E-03 -7.35620047E-03 -TORQUE -7.03744784E-03 -1.62041857E-02 2.90437069E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.42784256E-04 -1.75475351E-02 -5.14262466E-03 -TORQUE 7.14475383E-03 1.23883463E-02 -9.26391563E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0205526139 - POLARIZATION ENERGY -0.0021509351 - DISPERSION ENERGY -0.0107529268 - EXCHANGE REPULSION ENERGY 0.0345822738 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0011257980 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.960523 0.900299 -0.063914 -A02H2 0.326317 1.191370 -0.693783 -A03H3 1.405477 0.169737 -0.453746 -A01O1 3.562835 0.258250 0.020928 -A02H2 4.484911 0.439264 0.047081 -A03H3 3.134926 1.006623 0.395769 -A01N1 0.456122 3.816308 0.014566 -A02H2 -0.453162 3.721805 0.417589 -A03H3 0.870855 4.649257 0.378362 -A04H4 1.009099 3.039500 0.312799 - - - IND DIPOLES NORM: 0.038016 - IND DIPOLES NORM: 0.002172 - IND DIPOLES NORM: 0.000021 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.26196729E-03 9.43422467E-04 1.56403684E-03 -TORQUE 3.06329950E-04 1.03497682E-04 1.61638986E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.62761101E-03 3.24532562E-04 -6.54304321E-04 -TORQUE -1.47555603E-04 -9.57112592E-04 2.32623821E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.65643710E-04 -1.26795503E-03 -9.09732521E-04 -TORQUE 3.81845411E-03 -8.89511401E-04 -1.89893815E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190919877 - POLARIZATION ENERGY -0.0018955898 - DISPERSION ENERGY -0.0061158072 - EXCHANGE REPULSION ENERGY 0.0146569859 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124463989 - - - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.960523 0.900299 -0.063914 -A02H2 0.326317 1.191370 -0.693783 -A03H3 1.405477 0.169737 -0.453746 -A01O1 3.562835 0.258250 0.020928 -A02H2 4.484911 0.439264 0.047081 -A03H3 3.134926 1.006623 0.395769 -A01N1 0.456122 3.816308 0.014566 -A02H2 -0.453162 3.721805 0.417589 -A03H3 0.870855 4.649257 0.378362 -A04H4 1.009099 3.039500 0.312799 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190919877 - POLARIZATION ENERGY -0.0018955898 - DISPERSION ENERGY -0.0061158072 - EXCHANGE REPULSION ENERGY 0.0146569859 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124463989 - - - ENERGY CHANGE -0.0003557069 - RMS GRADIENT 0.0015116416 - MAXIMUM GRADIENT 0.0026276110 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.843533 1.166468 -0.293731 -A02H2 1.734542 1.315840 -0.033987 -A03H3 0.710275 0.236478 -0.261571 -A01O1 3.467263 0.410621 -0.023030 -A02H2 4.281904 0.840055 0.165707 -A03H3 2.931825 0.509017 0.743324 -A01N1 0.662455 3.449259 0.193464 -A02H2 -0.117993 2.849916 0.020708 -A03H3 0.319891 4.292477 0.605518 -A04H4 1.257077 2.999227 0.858334 - - - IND DIPOLES NORM: 0.049690 - IND DIPOLES NORM: 0.005275 - IND DIPOLES NORM: 0.000215 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.33510710E-02 2.77079194E-02 1.91868231E-02 -TORQUE 1.78740947E-03 -2.28045610E-02 -1.98006589E-02 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.86775710E-02 8.52677463E-03 -1.05111239E-02 -TORQUE -1.02622690E-02 -2.49129180E-02 -2.17647291E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.32650001E-03 -3.62346940E-02 -8.67569924E-03 -TORQUE 1.91107769E-03 5.89664403E-03 1.00760228E-02 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0192419660 - POLARIZATION ENERGY -0.0033942841 - DISPERSION ENERGY -0.0132640404 - EXCHANGE REPULSION ENERGY 0.0536887300 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0177884396 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.940494 0.921446 -0.079018 -A02H2 0.510151 1.367610 -0.785713 -A03H3 1.399898 0.196967 -0.463402 -A01O1 3.552110 0.275102 0.014706 -A02H2 4.464378 0.498352 0.054702 -A03H3 3.090911 0.963506 0.458632 -A01N1 0.481145 3.767704 0.035113 -A02H2 -0.444226 3.622521 0.382629 -A03H3 0.811453 4.641317 0.389869 -A04H4 1.065835 3.044473 0.400120 - - - IND DIPOLES NORM: 0.050854 - IND DIPOLES NORM: 0.003331 - IND DIPOLES NORM: 0.000049 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 3.57257440E-03 1.16124352E-03 2.58748065E-03 -TORQUE 1.06744180E-03 -1.66839369E-03 1.97023196E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.01137298E-03 5.91015526E-04 -1.05894986E-03 -TORQUE -3.26585920E-04 -1.31284200E-03 2.79966699E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.38798581E-04 -1.75225904E-03 -1.52853080E-03 -TORQUE 5.78011365E-03 2.22010097E-04 -2.47343321E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0205238316 - POLARIZATION ENERGY -0.0019842514 - DISPERSION ENERGY -0.0065750043 - EXCHANGE REPULSION ENERGY 0.0166188188 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124642685 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.951512 0.909871 -0.070384 -A02H2 0.406072 1.276799 -0.742347 -A03H3 1.403398 0.184645 -0.462201 -A01O1 3.557835 0.266064 0.018002 -A02H2 4.475547 0.467153 0.050315 -A03H3 3.113784 0.987338 0.425748 -A01N1 0.467757 3.793446 0.024135 -A02H2 -0.449659 3.676129 0.401945 -A03H3 0.843545 4.646695 0.383169 -A04H4 1.036862 3.041543 0.354160 - - - IND DIPOLES NORM: 0.003251 - IND DIPOLES NORM: 0.000170 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.81460012E-03 9.95992843E-04 2.00011302E-03 -TORQUE 5.79110428E-04 -5.98595290E-04 1.81711710E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.22692224E-03 4.52960041E-04 -8.20867246E-04 -TORQUE -1.89629111E-04 -1.07171255E-03 2.51600888E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.12322120E-04 -1.44895288E-03 -1.17924577E-03 -TORQUE 4.74446013E-03 -4.76261263E-04 -2.14638958E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0197470450 - POLARIZATION ENERGY -0.0019385956 - DISPERSION ENERGY -0.0063246149 - EXCHANGE REPULSION ENERGY 0.0155112853 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124989701 - - - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.951512 0.909871 -0.070384 -A02H2 0.406072 1.276799 -0.742347 -A03H3 1.403398 0.184645 -0.462201 -A01O1 3.557835 0.266064 0.018002 -A02H2 4.475547 0.467153 0.050315 -A03H3 3.113784 0.987338 0.425748 -A01N1 0.467757 3.793446 0.024135 -A02H2 -0.449659 3.676129 0.401945 -A03H3 0.843545 4.646695 0.383169 -A04H4 1.036862 3.041543 0.354160 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0197470450 - POLARIZATION ENERGY -0.0019385956 - DISPERSION ENERGY -0.0063246149 - EXCHANGE REPULSION ENERGY 0.0155112853 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0124989701 - - - ENERGY CHANGE -0.0000525712 - RMS GRADIENT 0.0018009855 - MAXIMUM GRADIENT 0.0032269222 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.925443 0.928746 -0.088923 -A02H2 0.526061 1.387268 -0.805809 -A03H3 1.381788 0.197148 -0.463340 -A01O1 3.562194 0.275081 0.016513 -A02H2 4.475725 0.493258 0.055682 -A03H3 3.106601 0.957797 0.474781 -A01N1 0.485432 3.760166 0.042498 -A02H2 -0.441318 3.587298 0.373264 -A03H3 0.779322 4.647627 0.394915 -A04H4 1.086519 3.060369 0.426081 - - - IND DIPOLES NORM: 0.004282 - IND DIPOLES NORM: 0.000229 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.33651431E-03 8.78678859E-04 2.05918937E-03 -TORQUE 7.14185797E-04 -1.20140520E-03 1.75549348E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -2.87995894E-03 6.32378519E-04 -7.34949327E-04 -TORQUE -8.32506246E-05 -6.90400982E-04 2.03598250E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 5.43444629E-04 -1.51105738E-03 -1.32424004E-03 -TORQUE 5.18066704E-03 1.07500280E-04 -2.11588783E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0200534142 - POLARIZATION ENERGY -0.0018655457 - DISPERSION ENERGY -0.0064478006 - EXCHANGE REPULSION ENERGY 0.0155889902 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0127777702 - - - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.925443 0.928746 -0.088923 -A02H2 0.526061 1.387268 -0.805809 -A03H3 1.381788 0.197148 -0.463340 -A01O1 3.562194 0.275081 0.016513 -A02H2 4.475725 0.493258 0.055682 -A03H3 3.106601 0.957797 0.474781 -A01N1 0.485432 3.760166 0.042498 -A02H2 -0.441318 3.587298 0.373264 -A03H3 0.779322 4.647627 0.394915 -A04H4 1.086519 3.060369 0.426081 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0200534142 - POLARIZATION ENERGY -0.0018655457 - DISPERSION ENERGY -0.0064478006 - EXCHANGE REPULSION ENERGY 0.0155889902 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0127777702 - - - ENERGY CHANGE -0.0002788001 - RMS GRADIENT 0.0017078326 - MAXIMUM GRADIENT 0.0028799589 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.861757 1.000596 -0.182257 -A02H2 1.055628 1.580124 -0.896565 -A03H3 1.189882 0.155248 -0.430041 -A01O1 3.571332 0.294744 0.009976 -A02H2 4.468146 0.566626 0.084003 -A03H3 3.082322 0.827251 0.610791 -A01N1 0.533717 3.672992 0.128070 -A02H2 -0.326715 3.178802 0.244643 -A03H3 0.393994 4.613965 0.433362 -A04H4 1.215661 3.252082 0.724680 - - - IND DIPOLES NORM: 0.016490 - IND DIPOLES NORM: 0.000790 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.25657709E-03 2.16183358E-05 -2.99876069E-05 -TORQUE -1.26385901E-03 -1.18017271E-03 -4.33665267E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.64543251E-03 5.90762772E-04 5.55159234E-05 -TORQUE 1.45930046E-04 5.56339108E-04 1.50054639E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.88855424E-04 -6.12381108E-04 -2.55283165E-05 -TORQUE 1.14108749E-03 1.49621981E-03 -5.35489880E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0199496381 - POLARIZATION ENERGY -0.0015245499 - DISPERSION ENERGY -0.0068210621 - EXCHANGE REPULSION ENERGY 0.0148063272 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0134889229 - - - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.861757 1.000596 -0.182257 -A02H2 1.055628 1.580124 -0.896565 -A03H3 1.189882 0.155248 -0.430041 -A01O1 3.571332 0.294744 0.009976 -A02H2 4.468146 0.566626 0.084003 -A03H3 3.082322 0.827251 0.610791 -A01N1 0.533717 3.672992 0.128070 -A02H2 -0.326715 3.178802 0.244643 -A03H3 0.393994 4.613965 0.433362 -A04H4 1.215661 3.252082 0.724680 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0199496381 - POLARIZATION ENERGY -0.0015245499 - DISPERSION ENERGY -0.0068210621 - EXCHANGE REPULSION ENERGY 0.0148063272 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0134889229 - - - ENERGY CHANGE -0.0007111527 - RMS GRADIENT 0.0009061534 - MAXIMUM GRADIENT 0.0016454325 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.860947 0.975908 -0.140793 -A02H2 0.812943 1.599496 -0.842582 -A03H3 1.270490 0.207929 -0.495980 -A01O1 3.602578 0.265744 0.005754 -A02H2 4.524754 0.441671 0.053882 -A03H3 3.181268 0.909307 0.546123 -A01N1 0.504819 3.718205 0.100342 -A02H2 -0.350783 3.226172 0.255275 -A03H3 0.376530 4.663344 0.397682 -A04H4 1.208237 3.305072 0.677126 - - - IND DIPOLES NORM: 0.005694 - IND DIPOLES NORM: 0.000246 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.96849202E-04 -7.92368111E-04 5.28393840E-04 -TORQUE 2.70537094E-03 9.68436264E-04 6.42937222E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.94937909E-05 8.21425830E-04 3.46165711E-04 -TORQUE -2.10595540E-04 1.25010662E-03 -3.89111784E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.04634299E-03 -2.90577189E-05 -8.74559551E-04 -TORQUE 2.83447366E-03 -4.62411959E-04 9.61124234E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0186588801 - POLARIZATION ENERGY -0.0013701386 - DISPERSION ENERGY -0.0061930868 - EXCHANGE REPULSION ENERGY 0.0125743338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0136477716 - - - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.860947 0.975908 -0.140793 -A02H2 0.812943 1.599496 -0.842582 -A03H3 1.270490 0.207929 -0.495980 -A01O1 3.602578 0.265744 0.005754 -A02H2 4.524754 0.441671 0.053882 -A03H3 3.181268 0.909307 0.546123 -A01N1 0.504819 3.718205 0.100342 -A02H2 -0.350783 3.226172 0.255275 -A03H3 0.376530 4.663344 0.397682 -A04H4 1.208237 3.305072 0.677126 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0186588801 - POLARIZATION ENERGY -0.0013701386 - DISPERSION ENERGY -0.0061930868 - EXCHANGE REPULSION ENERGY 0.0125743338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0136477716 - - - ENERGY CHANGE -0.0001588487 - RMS GRADIENT 0.0009403932 - MAXIMUM GRADIENT 0.0029402009 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.858820 0.993038 -0.154876 -A02H2 0.885746 1.587940 -0.882228 -A03H3 1.241343 0.188790 -0.455768 -A01O1 3.611131 0.258925 0.002231 -A02H2 4.530058 0.448278 0.060485 -A03H3 3.176520 0.880748 0.557320 -A01N1 0.497772 3.711831 0.115278 -A02H2 -0.367220 3.231266 0.253125 -A03H3 0.376573 4.658319 0.411297 -A04H4 1.184327 3.288635 0.704942 - - - IND DIPOLES NORM: 0.002130 - IND DIPOLES NORM: 0.000111 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.65513346E-04 -7.26397945E-04 -1.00542628E-04 -TORQUE 1.94999732E-04 5.19848504E-05 2.62766609E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.74480049E-05 5.91281076E-04 3.23870214E-04 -TORQUE 1.30824638E-04 1.11619943E-03 1.34845428E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.08065341E-04 1.35116869E-04 -2.23327587E-04 -TORQUE 1.61926448E-03 1.41831250E-04 2.08394570E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0187402506 - POLARIZATION ENERGY -0.0013716244 - DISPERSION ENERGY -0.0062024832 - EXCHANGE REPULSION ENERGY 0.0124749175 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0138394406 - - - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.858820 0.993038 -0.154876 -A02H2 0.885746 1.587940 -0.882228 -A03H3 1.241343 0.188790 -0.455768 -A01O1 3.611131 0.258925 0.002231 -A02H2 4.530058 0.448278 0.060485 -A03H3 3.176520 0.880748 0.557320 -A01N1 0.497772 3.711831 0.115278 -A02H2 -0.367220 3.231266 0.253125 -A03H3 0.376573 4.658319 0.411297 -A04H4 1.184327 3.288635 0.704942 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0187402506 - POLARIZATION ENERGY -0.0013716244 - DISPERSION ENERGY -0.0062024832 - EXCHANGE REPULSION ENERGY 0.0124749175 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0138394406 - - - ENERGY CHANGE -0.0001916690 - RMS GRADIENT 0.0004065695 - MAXIMUM GRADIENT 0.0007655133 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.863135 1.015180 -0.161691 -A02H2 0.955611 1.603491 -0.889023 -A03H3 1.223139 0.192218 -0.438830 -A01O1 3.619485 0.245177 -0.005793 -A02H2 4.539186 0.427273 0.062507 -A03H3 3.184490 0.863661 0.552715 -A01N1 0.485255 3.705560 0.128845 -A02H2 -0.367080 3.195420 0.235795 -A03H3 0.318276 4.649612 0.409986 -A04H4 1.161328 3.312454 0.750576 - - - IND DIPOLES NORM: 0.001808 - IND DIPOLES NORM: 0.000087 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -8.16858357E-04 -3.22115807E-04 -3.15677389E-04 -TORQUE -6.69387671E-04 -2.79774706E-04 6.17651165E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.99282253E-04 4.12432930E-04 2.80003623E-04 -TORQUE 1.08213389E-04 8.68804294E-04 3.78474837E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.17576104E-04 -9.03171230E-05 3.56737664E-05 -TORQUE 8.78804189E-04 2.74330987E-04 2.27603965E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190086249 - POLARIZATION ENERGY -0.0013833208 - DISPERSION ENERGY -0.0062958784 - EXCHANGE REPULSION ENERGY 0.0127595738 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0139282504 - - - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.863135 1.015180 -0.161691 -A02H2 0.955611 1.603491 -0.889023 -A03H3 1.223139 0.192218 -0.438830 -A01O1 3.619485 0.245177 -0.005793 -A02H2 4.539186 0.427273 0.062507 -A03H3 3.184490 0.863661 0.552715 -A01N1 0.485255 3.705560 0.128845 -A02H2 -0.367080 3.195420 0.235795 -A03H3 0.318276 4.649612 0.409986 -A04H4 1.161328 3.312454 0.750576 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0190086249 - POLARIZATION ENERGY -0.0013833208 - DISPERSION ENERGY -0.0062958784 - EXCHANGE REPULSION ENERGY 0.0127595738 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0139282504 - - - ENERGY CHANGE -0.0000888098 - RMS GRADIENT 0.0003681677 - MAXIMUM GRADIENT 0.0008168584 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.912765 1.048175 -0.151219 -A02H2 0.984427 1.618684 -0.894898 -A03H3 1.241807 0.211597 -0.426070 -A01O1 3.641229 0.191268 -0.029202 -A02H2 4.571261 0.302835 0.049964 -A03H3 3.247749 0.862721 0.498054 -A01N1 0.416687 3.727371 0.144844 -A02H2 -0.457562 3.249374 0.218081 -A03H3 0.269966 4.681847 0.400978 -A04H4 1.046944 3.322843 0.806123 - - - IND DIPOLES NORM: 0.001858 - IND DIPOLES NORM: 0.000088 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.93459354E-04 -6.77944679E-04 -9.62543980E-04 -TORQUE -1.99002577E-03 -3.69413304E-04 -6.70323058E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 3.76456405E-04 3.87835108E-04 3.02859374E-04 -TORQUE 1.00150071E-04 9.93471260E-04 5.21170403E-06 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.17002949E-04 2.90109571E-04 6.59684606E-04 -TORQUE -6.35343153E-04 -5.36705455E-05 -5.04536102E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0189627226 - POLARIZATION ENERGY -0.0013771794 - DISPERSION ENERGY -0.0061445718 - EXCHANGE REPULSION ENERGY 0.0123515215 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0141329524 - - - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.912765 1.048175 -0.151219 -A02H2 0.984427 1.618684 -0.894898 -A03H3 1.241807 0.211597 -0.426070 -A01O1 3.641229 0.191268 -0.029202 -A02H2 4.571261 0.302835 0.049964 -A03H3 3.247749 0.862721 0.498054 -A01N1 0.416687 3.727371 0.144844 -A02H2 -0.457562 3.249374 0.218081 -A03H3 0.269966 4.681847 0.400978 -A04H4 1.046944 3.322843 0.806123 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0189627226 - POLARIZATION ENERGY -0.0013771794 - DISPERSION ENERGY -0.0061445718 - EXCHANGE REPULSION ENERGY 0.0123515215 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0141329524 - - - ENERGY CHANGE -0.0002047020 - RMS GRADIENT 0.0006831777 - MAXIMUM GRADIENT 0.0021223309 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 0.985166 1.107150 -0.118025 -A02H2 0.968535 1.694115 -0.852103 -A03H3 1.311729 0.287149 -0.441490 -A01O1 3.674205 0.103299 -0.064780 -A02H2 4.606003 0.164694 0.043186 -A03H3 3.305240 0.836329 0.393702 -A01N1 0.316790 3.751760 0.152616 -A02H2 -0.562856 3.281941 0.213035 -A03H3 0.168764 4.715224 0.371664 -A04H4 0.922139 3.365859 0.847446 - - - IND DIPOLES NORM: 0.003312 - IND DIPOLES NORM: 0.000129 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -6.86974016E-04 -5.49430250E-05 -4.93108116E-04 -TORQUE -1.77070354E-03 -1.09703224E-03 5.51714101E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.58164876E-04 2.48411586E-07 -1.73170554E-04 -TORQUE -7.51544585E-04 -9.39231910E-05 4.57730059E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.28809140E-04 5.46946134E-05 6.66278670E-04 -TORQUE -1.10156000E-03 -8.80827594E-04 -6.04726815E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196264391 - POLARIZATION ENERGY -0.0014603934 - DISPERSION ENERGY -0.0061208920 - EXCHANGE REPULSION ENERGY 0.0128014670 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0144062574 - - - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 0.985166 1.107150 -0.118025 -A02H2 0.968535 1.694115 -0.852103 -A03H3 1.311729 0.287149 -0.441490 -A01O1 3.674205 0.103299 -0.064780 -A02H2 4.606003 0.164694 0.043186 -A03H3 3.305240 0.836329 0.393702 -A01N1 0.316790 3.751760 0.152616 -A02H2 -0.562856 3.281941 0.213035 -A03H3 0.168764 4.715224 0.371664 -A04H4 0.922139 3.365859 0.847446 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0196264391 - POLARIZATION ENERGY -0.0014603934 - DISPERSION ENERGY -0.0061208920 - EXCHANGE REPULSION ENERGY 0.0128014670 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0144062574 - - - ENERGY CHANGE -0.0002733050 - RMS GRADIENT 0.0006722338 - MAXIMUM GRADIENT 0.0018550912 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.145186 1.191556 -0.055209 -A02H2 0.896806 1.798702 -0.728526 -A03H3 1.365760 0.388217 -0.490718 -A01O1 3.708210 -0.037619 -0.111487 -A02H2 4.638089 -0.100909 0.010960 -A03H3 3.448769 0.790158 0.250660 -A01N1 0.131002 3.805791 0.142422 -A02H2 -0.752250 3.360252 0.282127 -A03H3 0.022856 4.777957 0.345779 -A04H4 0.778475 3.422291 0.799585 - - - IND DIPOLES NORM: 0.006564 - IND DIPOLES NORM: 0.000340 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.37033183E-03 -3.53411242E-04 5.84603565E-04 -TORQUE 2.29907531E-03 5.87735829E-04 -5.99977379E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.18063703E-03 1.56003455E-04 -9.96320471E-05 -TORQUE -1.49022809E-03 3.05514359E-04 -1.30101721E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.89694805E-04 1.97407787E-04 -4.84971518E-04 -TORQUE 1.51217764E-03 -6.24153021E-04 -1.59112665E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0195738685 - POLARIZATION ENERGY -0.0015701309 - DISPERSION ENERGY -0.0057978211 - EXCHANGE REPULSION ENERGY 0.0122010114 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0147408090 - - - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.145186 1.191556 -0.055209 -A02H2 0.896806 1.798702 -0.728526 -A03H3 1.365760 0.388217 -0.490718 -A01O1 3.708210 -0.037619 -0.111487 -A02H2 4.638089 -0.100909 0.010960 -A03H3 3.448769 0.790158 0.250660 -A01N1 0.131002 3.805791 0.142422 -A02H2 -0.752250 3.360252 0.282127 -A03H3 0.022856 4.777957 0.345779 -A04H4 0.778475 3.422291 0.799585 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0195738685 - POLARIZATION ENERGY -0.0015701309 - DISPERSION ENERGY -0.0057978211 - EXCHANGE REPULSION ENERGY 0.0122010114 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0147408090 - - - ENERGY CHANGE -0.0003345516 - RMS GRADIENT 0.0009405466 - MAXIMUM GRADIENT 0.0024083107 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.166869 1.203975 -0.061597 -A02H2 0.948181 1.812769 -0.743667 -A03H3 1.379898 0.393597 -0.487719 -A01O1 3.694220 -0.040976 -0.113603 -A02H2 4.622264 -0.088951 0.028193 -A03H3 3.406675 0.761890 0.281868 -A01N1 0.124652 3.797967 0.148206 -A02H2 -0.736356 3.310210 0.285736 -A03H3 -0.033769 4.765602 0.339884 -A04H4 0.784841 3.454463 0.814773 - - - IND DIPOLES NORM: 0.001582 - IND DIPOLES NORM: 0.000024 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.46427281E-04 -5.90891738E-04 4.69716547E-04 -TORQUE 9.64349771E-04 -3.02539044E-04 -3.05376776E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 3.76140329E-04 2.07951517E-04 -2.76484268E-04 -TORQUE -1.29084614E-03 9.63590730E-06 -3.06947456E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.02869526E-05 3.82940222E-04 -1.93232280E-04 -TORQUE 9.13375212E-04 -7.30670315E-04 -1.25458942E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202178251 - POLARIZATION ENERGY -0.0016582618 - DISPERSION ENERGY -0.0059733152 - EXCHANGE REPULSION ENERGY 0.0129087139 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0149406883 - - - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.166869 1.203975 -0.061597 -A02H2 0.948181 1.812769 -0.743667 -A03H3 1.379898 0.393597 -0.487719 -A01O1 3.694220 -0.040976 -0.113603 -A02H2 4.622264 -0.088951 0.028193 -A03H3 3.406675 0.761890 0.281868 -A01N1 0.124652 3.797967 0.148206 -A02H2 -0.736356 3.310210 0.285736 -A03H3 -0.033769 4.765602 0.339884 -A04H4 0.784841 3.454463 0.814773 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202178251 - POLARIZATION ENERGY -0.0016582618 - DISPERSION ENERGY -0.0059733152 - EXCHANGE REPULSION ENERGY 0.0129087139 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0149406883 - - - ENERGY CHANGE -0.0001998792 - RMS GRADIENT 0.0004936253 - MAXIMUM GRADIENT 0.0012303706 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.301131 1.288112 -0.049514 -A02H2 1.011684 1.898228 -0.703466 -A03H3 1.427340 0.467289 -0.489963 -A01O1 3.684174 -0.128172 -0.140483 -A02H2 4.598880 -0.222045 0.054899 -A03H3 3.401726 0.661008 0.285066 -A01N1 0.008508 3.804928 0.157121 -A02H2 -0.795414 3.240736 0.340297 -A03H3 -0.238243 4.758633 0.323607 -A04H4 0.720335 3.550823 0.810487 - - - IND DIPOLES NORM: 0.003562 - IND DIPOLES NORM: 0.000140 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 9.55508888E-04 -8.16216548E-04 8.90926381E-04 -TORQUE -7.74916023E-06 -2.54879217E-04 5.50354994E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.69556976E-04 2.22278832E-04 -5.03555326E-04 -TORQUE -6.59871014E-04 -6.27393617E-04 1.40674409E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.85951912E-04 5.93937716E-04 -3.87371056E-04 -TORQUE 1.59442475E-03 -3.51230252E-04 7.61486189E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209084606 - POLARIZATION ENERGY -0.0018577163 - DISPERSION ENERGY -0.0060321335 - EXCHANGE REPULSION ENERGY 0.0136474467 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0151508637 - - - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.301131 1.288112 -0.049514 -A02H2 1.011684 1.898228 -0.703466 -A03H3 1.427340 0.467289 -0.489963 -A01O1 3.684174 -0.128172 -0.140483 -A02H2 4.598880 -0.222045 0.054899 -A03H3 3.401726 0.661008 0.285066 -A01N1 0.008508 3.804928 0.157121 -A02H2 -0.795414 3.240736 0.340297 -A03H3 -0.238243 4.758633 0.323607 -A04H4 0.720335 3.550823 0.810487 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209084606 - POLARIZATION ENERGY -0.0018577163 - DISPERSION ENERGY -0.0060321335 - EXCHANGE REPULSION ENERGY 0.0136474467 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0151508637 - - - ENERGY CHANGE -0.0002101754 - RMS GRADIENT 0.0007053062 - MAXIMUM GRADIENT 0.0016338298 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.346633 1.351373 -0.064853 -A02H2 1.081044 1.965187 -0.725435 -A03H3 1.444652 0.522407 -0.497151 -A01O1 3.685409 -0.168940 -0.148594 -A02H2 4.582425 -0.352896 0.064000 -A03H3 3.456057 0.611799 0.322064 -A01N1 -0.037985 3.787967 0.177737 -A02H2 -0.792708 3.160859 0.365581 -A03H3 -0.372042 4.720993 0.304328 -A04H4 0.678444 3.621338 0.853844 - - - IND DIPOLES NORM: 0.002598 - IND DIPOLES NORM: 0.000113 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 6.67930227E-05 -2.98188696E-04 -5.12734141E-05 -TORQUE -1.46073623E-03 -2.72174510E-04 -1.14281825E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.42974956E-04 3.17161543E-05 -1.60064583E-04 -TORQUE 3.02098166E-04 2.44300010E-04 4.22174156E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.09767979E-04 2.66472542E-04 2.11337997E-04 -TORQUE -8.52704092E-05 -1.11230505E-03 -9.11204960E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0207439154 - POLARIZATION ENERGY -0.0018058472 - DISPERSION ENERGY -0.0060098120 - EXCHANGE REPULSION ENERGY 0.0132945315 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0152650431 - - - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.346633 1.351373 -0.064853 -A02H2 1.081044 1.965187 -0.725435 -A03H3 1.444652 0.522407 -0.497151 -A01O1 3.685409 -0.168940 -0.148594 -A02H2 4.582425 -0.352896 0.064000 -A03H3 3.456057 0.611799 0.322064 -A01N1 -0.037985 3.787967 0.177737 -A02H2 -0.792708 3.160859 0.365581 -A03H3 -0.372042 4.720993 0.304328 -A04H4 0.678444 3.621338 0.853844 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0207439154 - POLARIZATION ENERGY -0.0018058472 - DISPERSION ENERGY -0.0060098120 - EXCHANGE REPULSION ENERGY 0.0132945315 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0152650431 - - - ENERGY CHANGE -0.0001141793 - RMS GRADIENT 0.0005035235 - MAXIMUM GRADIENT 0.0012426917 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.376321 1.376604 -0.066100 -A02H2 1.054904 1.983881 -0.707645 -A03H3 1.477606 0.553028 -0.507844 -A01O1 3.683184 -0.192209 -0.150034 -A02H2 4.570745 -0.416972 0.063020 -A03H3 3.489493 0.598165 0.320568 -A01N1 -0.065924 3.788035 0.179138 -A02H2 -0.801871 3.147859 0.395268 -A03H3 -0.412315 4.715204 0.315247 -A04H4 0.677019 3.636596 0.829722 - - - IND DIPOLES NORM: 0.001535 - IND DIPOLES NORM: 0.000024 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.32703687E-04 -4.37354409E-05 2.82046202E-04 -TORQUE -5.81158059E-04 5.03547746E-04 -6.50811240E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.23999925E-04 -1.60795392E-04 -1.21912120E-04 -TORQUE 4.00675189E-04 2.73806340E-04 2.42293132E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.12962378E-05 2.04530833E-04 -1.60134082E-04 -TORQUE 7.01570101E-04 -8.30766401E-04 4.40137051E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0206668699 - POLARIZATION ENERGY -0.0017843316 - DISPERSION ENERGY -0.0059729137 - EXCHANGE REPULSION ENERGY 0.0130745410 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0153495743 - - - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.376321 1.376604 -0.066100 -A02H2 1.054904 1.983881 -0.707645 -A03H3 1.477606 0.553028 -0.507844 -A01O1 3.683184 -0.192209 -0.150034 -A02H2 4.570745 -0.416972 0.063020 -A03H3 3.489493 0.598165 0.320568 -A01N1 -0.065924 3.788035 0.179138 -A02H2 -0.801871 3.147859 0.395268 -A03H3 -0.412315 4.715204 0.315247 -A04H4 0.677019 3.636596 0.829722 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0206668699 - POLARIZATION ENERGY -0.0017843316 - DISPERSION ENERGY -0.0059729137 - EXCHANGE REPULSION ENERGY 0.0130745410 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0153495743 - - - ENERGY CHANGE -0.0000845312 - RMS GRADIENT 0.0003196160 - MAXIMUM GRADIENT 0.0006508112 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.396935 1.402933 -0.088867 -A02H2 1.050775 2.006252 -0.721207 -A03H3 1.540073 0.593619 -0.545154 -A01O1 3.661915 -0.193742 -0.138076 -A02H2 4.534178 -0.474254 0.072034 -A03H3 3.508490 0.589683 0.358291 -A01N1 -0.070668 3.767554 0.187857 -A02H2 -0.752272 3.082957 0.442612 -A03H3 -0.464521 4.671422 0.349285 -A04H4 0.716820 3.660472 0.793292 - - - IND DIPOLES NORM: 0.002077 - IND DIPOLES NORM: 0.000129 - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.98564071E-04 2.14933844E-04 6.23992830E-04 -TORQUE 1.24893816E-04 7.53508826E-04 -2.72021141E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.03809854E-04 -7.14992354E-05 -1.57244754E-04 -TORQUE 4.29857372E-04 3.03057286E-04 1.03552339E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 9.47542165E-05 -1.43434609E-04 -4.66748075E-04 -TORQUE 9.69434555E-04 -5.36474878E-04 -9.08806230E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0212585769 - POLARIZATION ENERGY -0.0017974800 - DISPERSION ENERGY -0.0062484381 - EXCHANGE REPULSION ENERGY 0.0138393381 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0154651569 - - - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.396935 1.402933 -0.088867 -A02H2 1.050775 2.006252 -0.721207 -A03H3 1.540073 0.593619 -0.545154 -A01O1 3.661915 -0.193742 -0.138076 -A02H2 4.534178 -0.474254 0.072034 -A03H3 3.508490 0.589683 0.358291 -A01N1 -0.070668 3.767554 0.187857 -A02H2 -0.752272 3.082957 0.442612 -A03H3 -0.464521 4.671422 0.349285 -A04H4 0.716820 3.660472 0.793292 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0212585769 - POLARIZATION ENERGY -0.0017974800 - DISPERSION ENERGY -0.0062484381 - EXCHANGE REPULSION ENERGY 0.0138393381 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0154651569 - - - ENERGY CHANGE -0.0001155827 - RMS GRADIENT 0.0003198551 - MAXIMUM GRADIENT 0.0006809562 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.458875 1.470306 -0.157046 -A02H2 1.077288 2.068754 -0.773427 -A03H3 1.692216 0.700881 -0.644091 -A01O1 3.627538 -0.219566 -0.112233 -A02H2 4.445869 -0.628203 0.104618 -A03H3 3.559607 0.543536 0.432502 -A01N1 -0.109735 3.735508 0.226185 -A02H2 -0.598617 2.927104 0.551199 -A03H3 -0.657951 4.539918 0.450999 -A04H4 0.752133 3.798365 0.727571 - - - IND DIPOLES NORM: 0.005344 - IND DIPOLES NORM: 0.000390 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 2.43775619E-05 -1.10734119E-04 8.87431991E-04 -TORQUE 5.66365488E-04 2.11502471E-04 6.58249864E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.14226426E-04 8.54578385E-05 -2.81670108E-04 -TORQUE 1.28904851E-04 5.01580751E-04 -5.55515606E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.98488645E-05 2.52762805E-05 -6.05761883E-04 -TORQUE 1.07718526E-03 -1.50097123E-04 3.59195461E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0215230723 - POLARIZATION ENERGY -0.0017112424 - DISPERSION ENERGY -0.0064503233 - EXCHANGE REPULSION ENERGY 0.0140853359 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0155993021 - - - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.458875 1.470306 -0.157046 -A02H2 1.077288 2.068754 -0.773427 -A03H3 1.692216 0.700881 -0.644091 -A01O1 3.627538 -0.219566 -0.112233 -A02H2 4.445869 -0.628203 0.104618 -A03H3 3.559607 0.543536 0.432502 -A01N1 -0.109735 3.735508 0.226185 -A02H2 -0.598617 2.927104 0.551199 -A03H3 -0.657951 4.539918 0.450999 -A04H4 0.752133 3.798365 0.727571 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0215230723 - POLARIZATION ENERGY -0.0017112424 - DISPERSION ENERGY -0.0064503233 - EXCHANGE REPULSION ENERGY 0.0140853359 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0155993021 - - - ENERGY CHANGE -0.0001341452 - RMS GRADIENT 0.0004091728 - MAXIMUM GRADIENT 0.0008874320 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.468194 1.503416 -0.217291 -A02H2 1.104762 2.133795 -0.812450 -A03H3 1.711148 0.758144 -0.736154 -A01O1 3.617550 -0.225647 -0.087012 -A02H2 4.429100 -0.627130 0.165718 -A03H3 3.501145 0.516072 0.478652 -A01N1 -0.110627 3.707335 0.258131 -A02H2 -0.533742 2.868531 0.598040 -A03H3 -0.692283 4.475910 0.521047 -A04H4 0.771256 3.816194 0.714846 - - - IND DIPOLES NORM: 0.002471 - IND DIPOLES NORM: 0.000091 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.78546482E-04 8.19153983E-04 9.34230895E-04 -TORQUE 1.38379399E-03 3.32476082E-04 -5.04258020E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.20361245E-04 -2.12589851E-04 -1.12584339E-04 -TORQUE 2.79294420E-04 5.51954976E-04 -5.15828927E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.58185238E-04 -6.06564132E-04 -8.21646555E-04 -TORQUE 6.25926787E-04 5.04985208E-04 2.35968490E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218193859 - POLARIZATION ENERGY -0.0017588952 - DISPERSION ENERGY -0.0066039869 - EXCHANGE REPULSION ENERGY 0.0144944400 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0156878279 - - - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.468194 1.503416 -0.217291 -A02H2 1.104762 2.133795 -0.812450 -A03H3 1.711148 0.758144 -0.736154 -A01O1 3.617550 -0.225647 -0.087012 -A02H2 4.429100 -0.627130 0.165718 -A03H3 3.501145 0.516072 0.478652 -A01N1 -0.110627 3.707335 0.258131 -A02H2 -0.533742 2.868531 0.598040 -A03H3 -0.692283 4.475910 0.521047 -A04H4 0.771256 3.816194 0.714846 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218193859 - POLARIZATION ENERGY -0.0017588952 - DISPERSION ENERGY -0.0066039869 - EXCHANGE REPULSION ENERGY 0.0144944400 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0156878279 - - - ENERGY CHANGE -0.0000885258 - RMS GRADIENT 0.0006432629 - MAXIMUM GRADIENT 0.0014585402 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.490955 1.519927 -0.275444 -A02H2 1.117537 2.162816 -0.850708 -A03H3 1.731607 0.788916 -0.815245 -A01O1 3.610749 -0.234463 -0.065730 -A02H2 4.416589 -0.618027 0.229525 -A03H3 3.442623 0.497480 0.499662 -A01N1 -0.124807 3.698342 0.292465 -A02H2 -0.517607 2.847767 0.639431 -A03H3 -0.713594 4.451826 0.581861 -A04H4 0.769752 3.822969 0.719534 - - - IND DIPOLES NORM: 0.001625 - IND DIPOLES NORM: 0.000036 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -5.20054579E-04 5.62891774E-04 5.54206445E-04 -TORQUE 9.06012067E-04 3.17377338E-06 -1.17907916E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.88406044E-04 -3.51853901E-04 -3.90138168E-05 -TORQUE 3.51593191E-04 3.93106460E-04 -2.39312283E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -6.83514649E-05 -2.11037873E-04 -5.15192628E-04 -TORQUE 2.52665269E-04 7.48530034E-04 7.24584187E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0213191349 - POLARIZATION ENERGY -0.0017242467 - DISPERSION ENERGY -0.0064436349 - EXCHANGE REPULSION ENERGY 0.0136851010 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158019155 - - - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.490955 1.519927 -0.275444 -A02H2 1.117537 2.162816 -0.850708 -A03H3 1.731607 0.788916 -0.815245 -A01O1 3.610749 -0.234463 -0.065730 -A02H2 4.416589 -0.618027 0.229525 -A03H3 3.442623 0.497480 0.499662 -A01N1 -0.124807 3.698342 0.292465 -A02H2 -0.517607 2.847767 0.639431 -A03H3 -0.713594 4.451826 0.581861 -A04H4 0.769752 3.822969 0.719534 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0213191349 - POLARIZATION ENERGY -0.0017242467 - DISPERSION ENERGY -0.0064436349 - EXCHANGE REPULSION ENERGY 0.0136851010 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158019155 - - - ENERGY CHANGE -0.0001140876 - RMS GRADIENT 0.0005360874 - MAXIMUM GRADIENT 0.0011790792 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.483008 1.526695 -0.531049 -A02H2 1.037437 2.178603 -1.041105 -A03H3 1.828119 0.901706 -1.142573 -A01O1 3.562586 -0.182856 0.052817 -A02H2 4.349484 -0.468139 0.480695 -A03H3 3.189533 0.483730 0.600695 -A01N1 -0.067220 3.634465 0.423358 -A02H2 -0.349572 2.745790 0.782091 -A03H3 -0.653726 4.333194 0.830721 -A04H4 0.870738 3.805028 0.722188 - - - IND DIPOLES NORM: 0.006431 - IND DIPOLES NORM: 0.000130 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -7.26707992E-04 7.96253119E-05 -1.52858608E-03 -TORQUE 8.80245496E-04 4.98303840E-04 -1.88615469E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.15292675E-03 -5.27248511E-04 1.00386105E-03 -TORQUE 1.24495854E-03 1.29584077E-03 -2.63388764E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -4.26218755E-04 4.47623199E-04 5.24725028E-04 -TORQUE -7.92116615E-04 2.01583747E-05 1.76357628E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202729040 - POLARIZATION ENERGY -0.0015955809 - DISPERSION ENERGY -0.0062229325 - EXCHANGE REPULSION ENERGY 0.0121545035 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0159369139 - - - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.483008 1.526695 -0.531049 -A02H2 1.037437 2.178603 -1.041105 -A03H3 1.828119 0.901706 -1.142573 -A01O1 3.562586 -0.182856 0.052817 -A02H2 4.349484 -0.468139 0.480695 -A03H3 3.189533 0.483730 0.600695 -A01N1 -0.067220 3.634465 0.423358 -A02H2 -0.349572 2.745790 0.782091 -A03H3 -0.653726 4.333194 0.830721 -A04H4 0.870738 3.805028 0.722188 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0202729040 - POLARIZATION ENERGY -0.0015955809 - DISPERSION ENERGY -0.0062229325 - EXCHANGE REPULSION ENERGY 0.0121545035 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0159369139 - - - ENERGY CHANGE -0.0001349983 - RMS GRADIENT 0.0008820291 - MAXIMUM GRADIENT 0.0018861547 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.429708 1.497111 -0.453244 -A02H2 0.988109 2.091250 -1.032608 -A03H3 1.801493 0.825169 -0.995410 -A01O1 3.581788 -0.165427 0.015878 -A02H2 4.398403 -0.371685 0.433338 -A03H3 3.196282 0.530482 0.516648 -A01N1 -0.032293 3.645472 0.385568 -A02H2 -0.457755 2.815018 0.742618 -A03H3 -0.532829 4.430276 0.748477 -A04H4 0.903513 3.687706 0.732901 - - - IND DIPOLES NORM: 0.003937 - IND DIPOLES NORM: 0.000127 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.10181911E-04 6.68692536E-04 4.35481491E-04 -TORQUE -3.80121448E-03 -3.26101066E-03 1.21649466E-03 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.62296234E-05 -5.31353460E-04 -1.06950706E-03 -TORQUE -1.71387950E-03 -2.00057467E-03 1.70729454E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.86411535E-04 -1.37339075E-04 6.34025567E-04 -TORQUE -1.19588702E-03 -1.14670731E-03 -1.19807910E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0216869189 - POLARIZATION ENERGY -0.0017936390 - DISPERSION ENERGY -0.0067232612 - EXCHANGE REPULSION ENERGY 0.0143979713 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0158058477 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.461871 1.514957 -0.500097 -A02H2 1.017663 2.144795 -1.038297 -A03H3 1.817449 0.870382 -1.084700 -A01O1 3.570135 -0.175957 0.038088 -A02H2 4.369411 -0.430172 0.462595 -A03H3 3.192861 0.502899 0.567705 -A01N1 -0.053343 3.638886 0.408333 -A02H2 -0.393470 2.770899 0.767594 -A03H3 -0.607513 4.373401 0.797615 -A04H4 0.886285 3.758437 0.726079 - - - IND DIPOLES NORM: 0.002398 - IND DIPOLES NORM: 0.000076 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -6.01206317E-04 2.85446750E-04 -8.11383764E-04 -TORQUE -8.87009117E-04 -8.87267343E-04 -8.64954452E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.03167842E-04 -5.42543162E-04 2.40359512E-04 -TORQUE 1.15251337E-04 8.62476620E-05 3.55044737E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.01961526E-04 2.57096411E-04 5.71024252E-04 -TORQUE -9.31652683E-04 -4.53651599E-04 9.34615561E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209256046 - POLARIZATION ENERGY -0.0016781751 - DISPERSION ENERGY -0.0064251060 - EXCHANGE REPULSION ENERGY 0.0129951096 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0160337761 - - - - L-BFGS-B optimizer new step - STATE AFTER 44 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.461871 1.514957 -0.500097 -A02H2 1.017663 2.144795 -1.038297 -A03H3 1.817449 0.870382 -1.084700 -A01O1 3.570135 -0.175957 0.038088 -A02H2 4.369411 -0.430172 0.462595 -A03H3 3.192861 0.502899 0.567705 -A01N1 -0.053343 3.638886 0.408333 -A02H2 -0.393470 2.770899 0.767594 -A03H3 -0.607513 4.373401 0.797615 -A04H4 0.886285 3.758437 0.726079 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0209256046 - POLARIZATION ENERGY -0.0016781751 - DISPERSION ENERGY -0.0064251060 - EXCHANGE REPULSION ENERGY 0.0129951096 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0160337761 - - - ENERGY CHANGE -0.0000968622 - RMS GRADIENT 0.0005446425 - MAXIMUM GRADIENT 0.0011566381 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.489621 1.532205 -0.469511 -A02H2 1.018583 2.140507 -1.009665 -A03H3 1.849592 0.886008 -1.049620 -A01O1 3.562963 -0.191282 0.022964 -A02H2 4.353882 -0.502167 0.424801 -A03H3 3.249851 0.511748 0.562765 -A01N1 -0.077467 3.640679 0.393533 -A02H2 -0.385112 2.760182 0.751632 -A03H3 -0.640323 4.356022 0.805400 -A04H4 0.866721 3.781752 0.688090 - - - IND DIPOLES NORM: 0.001772 - IND DIPOLES NORM: 0.000077 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -4.01563457E-04 1.16477193E-04 -1.49525134E-04 -TORQUE -6.80105257E-06 -6.41941188E-04 -1.49630670E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 6.38436279E-04 -4.74213077E-04 3.29224474E-05 -TORQUE -3.53018762E-04 3.79961923E-05 -8.37910167E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.36872821E-04 3.57735885E-04 1.16602686E-04 -TORQUE 1.24493296E-04 1.01242301E-04 1.78759422E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0211227359 - POLARIZATION ENERGY -0.0016685910 - DISPERSION ENERGY -0.0065251722 - EXCHANGE REPULSION ENERGY 0.0132082899 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161082091 - - - - L-BFGS-B optimizer new step - STATE AFTER 45 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.489621 1.532205 -0.469511 -A02H2 1.018583 2.140507 -1.009665 -A03H3 1.849592 0.886008 -1.049620 -A01O1 3.562963 -0.191282 0.022964 -A02H2 4.353882 -0.502167 0.424801 -A03H3 3.249851 0.511748 0.562765 -A01N1 -0.077467 3.640679 0.393533 -A02H2 -0.385112 2.760182 0.751632 -A03H3 -0.640323 4.356022 0.805400 -A04H4 0.866721 3.781752 0.688090 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0211227359 - POLARIZATION ENERGY -0.0016685910 - DISPERSION ENERGY -0.0065251722 - EXCHANGE REPULSION ENERGY 0.0132082899 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161082091 - - - ENERGY CHANGE -0.0000744331 - RMS GRADIENT 0.0003022741 - MAXIMUM GRADIENT 0.0006384363 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.491254 1.520879 -0.485781 -A02H2 0.994074 2.116525 -1.016528 -A03H3 1.856815 0.884278 -1.072959 -A01O1 3.541072 -0.164746 0.033146 -A02H2 4.332907 -0.460621 0.444399 -A03H3 3.202563 0.524891 0.574892 -A01N1 -0.056183 3.626135 0.398990 -A02H2 -0.379782 2.752027 0.758676 -A03H3 -0.588359 4.353973 0.829335 -A04H4 0.898525 3.738435 0.671163 - - - IND DIPOLES NORM: 0.001352 - IND DIPOLES NORM: 0.000054 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.36768787E-04 -3.17015097E-04 1.61836589E-04 -TORQUE 2.16345396E-04 -1.94132907E-04 -1.04658909E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.28700940E-05 2.84960672E-05 -1.24370307E-04 -TORQUE -3.22051621E-04 -3.03634230E-05 1.53339081E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.49638881E-04 2.88519030E-04 -3.74662823E-05 -TORQUE 4.49299989E-04 1.13889204E-04 3.98625839E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218273953 - POLARIZATION ENERGY -0.0017377322 - DISPERSION ENERGY -0.0068116779 - EXCHANGE REPULSION ENERGY 0.0142132789 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161635264 - - - - L-BFGS-B optimizer new step - STATE AFTER 46 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.491254 1.520879 -0.485781 -A02H2 0.994074 2.116525 -1.016528 -A03H3 1.856815 0.884278 -1.072959 -A01O1 3.541072 -0.164746 0.033146 -A02H2 4.332907 -0.460621 0.444399 -A03H3 3.202563 0.524891 0.574892 -A01N1 -0.056183 3.626135 0.398990 -A02H2 -0.379782 2.752027 0.758676 -A03H3 -0.588359 4.353973 0.829335 -A04H4 0.898525 3.738435 0.671163 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218273953 - POLARIZATION ENERGY -0.0017377322 - DISPERSION ENERGY -0.0068116779 - EXCHANGE REPULSION ENERGY 0.0142132789 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0161635264 - - - ENERGY CHANGE -0.0000553173 - RMS GRADIENT 0.0001809571 - MAXIMUM GRADIENT 0.0003170151 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.513816 1.551998 -0.529637 -A02H2 0.977827 2.114318 -1.058963 -A03H3 1.911628 0.935079 -1.116861 -A01O1 3.511748 -0.156672 0.052742 -A02H2 4.278211 -0.486542 0.485633 -A03H3 3.161124 0.514831 0.609358 -A01N1 -0.050191 3.591780 0.421565 -A02H2 -0.325647 2.699376 0.776383 -A03H3 -0.584090 4.291207 0.894757 -A04H4 0.912740 3.731246 0.648434 - - - IND DIPOLES NORM: 0.002156 - IND DIPOLES NORM: 0.000122 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.18211554E-05 -2.34298837E-04 -1.65858738E-05 -TORQUE 1.93597111E-04 -6.46778266E-05 2.98622535E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.02825232E-05 8.14866703E-05 3.77759036E-05 -TORQUE -8.93963200E-05 3.18737863E-04 -1.20983931E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 4.21036786E-05 1.52812167E-04 -2.11900298E-05 -TORQUE 5.16448154E-04 -1.19282627E-04 1.51772249E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220557341 - POLARIZATION ENERGY -0.0017084135 - DISPERSION ENERGY -0.0069944684 - EXCHANGE REPULSION ENERGY 0.0145574966 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162011194 - - - - L-BFGS-B optimizer new step - STATE AFTER 47 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.513816 1.551998 -0.529637 -A02H2 0.977827 2.114318 -1.058963 -A03H3 1.911628 0.935079 -1.116861 -A01O1 3.511748 -0.156672 0.052742 -A02H2 4.278211 -0.486542 0.485633 -A03H3 3.161124 0.514831 0.609358 -A01N1 -0.050191 3.591780 0.421565 -A02H2 -0.325647 2.699376 0.776383 -A03H3 -0.584090 4.291207 0.894757 -A04H4 0.912740 3.731246 0.648434 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220557341 - POLARIZATION ENERGY -0.0017084135 - DISPERSION ENERGY -0.0069944684 - EXCHANGE REPULSION ENERGY 0.0145574966 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162011194 - - - ENERGY CHANGE -0.0000375930 - RMS GRADIENT 0.0001548507 - MAXIMUM GRADIENT 0.0002986225 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.548494 1.593532 -0.560239 -A02H2 0.982290 2.140687 -1.073764 -A03H3 1.940318 0.982639 -1.157699 -A01O1 3.494726 -0.167676 0.061301 -A02H2 4.225022 -0.520532 0.536523 -A03H3 3.112502 0.490611 0.612880 -A01N1 -0.063643 3.564455 0.441503 -A02H2 -0.317117 2.663570 0.791235 -A03H3 -0.595550 4.249737 0.937103 -A04H4 0.902568 3.715248 0.646085 - - - IND DIPOLES NORM: 0.001498 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.41430681E-04 3.19757513E-05 -4.36510792E-05 -TORQUE 3.67707301E-04 4.10050401E-04 1.26764193E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.16411261E-04 -6.90137686E-05 1.49590456E-04 -TORQUE -7.40110340E-05 1.53568618E-04 9.12201218E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.50194194E-05 3.70380173E-05 -1.05939377E-04 -TORQUE 5.75002783E-04 9.71783446E-05 -2.45811056E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220050875 - POLARIZATION ENERGY -0.0016990413 - DISPERSION ENERGY -0.0069983215 - EXCHANGE REPULSION ENERGY 0.0144779551 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162244951 - - - - L-BFGS-B optimizer new step - STATE AFTER 48 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.548494 1.593532 -0.560239 -A02H2 0.982290 2.140687 -1.073764 -A03H3 1.940318 0.982639 -1.157699 -A01O1 3.494726 -0.167676 0.061301 -A02H2 4.225022 -0.520532 0.536523 -A03H3 3.112502 0.490611 0.612880 -A01N1 -0.063643 3.564455 0.441503 -A02H2 -0.317117 2.663570 0.791235 -A03H3 -0.595550 4.249737 0.937103 -A04H4 0.902568 3.715248 0.646085 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220050875 - POLARIZATION ENERGY -0.0016990413 - DISPERSION ENERGY -0.0069983215 - EXCHANGE REPULSION ENERGY 0.0144779551 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162244951 - - - ENERGY CHANGE -0.0000233757 - RMS GRADIENT 0.0001651847 - MAXIMUM GRADIENT 0.0005368266 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.574887 1.621925 -0.552498 -A02H2 1.007029 2.161055 -1.072643 -A03H3 1.957885 0.996037 -1.140080 -A01O1 3.485569 -0.177931 0.051874 -A02H2 4.189753 -0.579699 0.527671 -A03H3 3.121608 0.476973 0.619596 -A01N1 -0.079182 3.550337 0.441948 -A02H2 -0.325783 2.646825 0.789813 -A03H3 -0.624990 4.229668 0.930578 -A04H4 0.882720 3.713001 0.657454 - - - IND DIPOLES NORM: 0.000903 - IND DIPOLES NORM: 0.000039 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.50551875E-04 1.91478641E-04 5.50525857E-05 -TORQUE -1.67513736E-04 6.05470892E-05 -1.68030637E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 4.38355909E-05 -2.82710666E-05 4.18296906E-05 -TORQUE 5.48373292E-06 1.01706404E-04 8.21775159E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 1.06716284E-04 -1.63207575E-04 -9.68822763E-05 -TORQUE 2.72330261E-04 4.56122597E-06 -7.27415644E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222542188 - POLARIZATION ENERGY -0.0017128422 - DISPERSION ENERGY -0.0070859995 - EXCHANGE REPULSION ENERGY 0.0148161236 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162369368 - - - - L-BFGS-B optimizer new step - STATE AFTER 49 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.574887 1.621925 -0.552498 -A02H2 1.007029 2.161055 -1.072643 -A03H3 1.957885 0.996037 -1.140080 -A01O1 3.485569 -0.177931 0.051874 -A02H2 4.189753 -0.579699 0.527671 -A03H3 3.121608 0.476973 0.619596 -A01N1 -0.079182 3.550337 0.441948 -A02H2 -0.325783 2.646825 0.789813 -A03H3 -0.624990 4.229668 0.930578 -A04H4 0.882720 3.713001 0.657454 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222542188 - POLARIZATION ENERGY -0.0017128422 - DISPERSION ENERGY -0.0070859995 - EXCHANGE REPULSION ENERGY 0.0148161236 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162369368 - - - ENERGY CHANGE -0.0000124417 - RMS GRADIENT 0.0001048690 - MAXIMUM GRADIENT 0.0001914786 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.602796 1.642373 -0.569920 -A02H2 1.024861 2.175714 -1.084908 -A03H3 1.992819 1.025500 -1.162393 -A01O1 3.475125 -0.186739 0.053611 -A02H2 4.148626 -0.615883 0.549501 -A03H3 3.101757 0.463441 0.620652 -A01N1 -0.094516 3.540316 0.456578 -A02H2 -0.310582 2.627401 0.800173 -A03H3 -0.660840 4.198871 0.950277 -A04H4 0.862157 3.733111 0.670500 - - - IND DIPOLES NORM: 0.000870 - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.34424026E-04 -1.41881262E-04 -2.54869660E-04 -TORQUE -3.58770917E-04 -1.68252625E-04 -7.50893833E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 8.29559901E-06 -1.00251921E-05 4.98514233E-05 -TORQUE -4.43057634E-05 8.92852077E-05 -4.06855874E-07 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -1.42719625E-04 1.51906454E-04 2.05018237E-04 -TORQUE 1.54273522E-04 -9.29279846E-05 5.21761059E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218803867 - POLARIZATION ENERGY -0.0016744032 - DISPERSION ENERGY -0.0069478819 - EXCHANGE REPULSION ENERGY 0.0142633670 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162393048 - - - - L-BFGS-B optimizer new step - STATE AFTER 50 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.602796 1.642373 -0.569920 -A02H2 1.024861 2.175714 -1.084908 -A03H3 1.992819 1.025500 -1.162393 -A01O1 3.475125 -0.186739 0.053611 -A02H2 4.148626 -0.615883 0.549501 -A03H3 3.101757 0.463441 0.620652 -A01N1 -0.094516 3.540316 0.456578 -A02H2 -0.310582 2.627401 0.800173 -A03H3 -0.660840 4.198871 0.950277 -A04H4 0.862157 3.733111 0.670500 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0218803867 - POLARIZATION ENERGY -0.0016744032 - DISPERSION ENERGY -0.0069478819 - EXCHANGE REPULSION ENERGY 0.0142633670 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162393048 - - - ENERGY CHANGE -0.0000023680 - RMS GRADIENT 0.0001414892 - MAXIMUM GRADIENT 0.0003628284 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.593261 1.634617 -0.561237 -A02H2 1.019013 2.174132 -1.073914 -A03H3 1.981164 1.019435 -1.156852 -A01O1 3.479404 -0.183862 0.050888 -A02H2 4.160601 -0.605833 0.542400 -A03H3 3.107018 0.466618 0.618232 -A01N1 -0.089216 3.544134 0.450783 -A02H2 -0.320711 2.636103 0.797259 -A03H3 -0.651072 4.212940 0.935727 -A04H4 0.867984 3.725210 0.672448 - - - IND DIPOLES NORM: 0.000504 - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.52821750E-05 -1.41064138E-05 -1.18862137E-04 -TORQUE -1.49734819E-04 2.16392964E-05 -9.42838671E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 5.35494719E-06 4.99399239E-06 5.19740444E-05 -TORQUE -3.89594442E-05 9.96280088E-05 1.98646501E-06 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -2.06371222E-05 9.11242141E-06 6.68880922E-05 -TORQUE 1.50653631E-04 -1.06521374E-04 1.01326720E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220891341 - POLARIZATION ENERGY -0.0017030613 - DISPERSION ENERGY -0.0070089569 - EXCHANGE REPULSION ENERGY 0.0145564677 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162446847 - - - - L-BFGS-B optimizer new step - STATE AFTER 51 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.593261 1.634617 -0.561237 -A02H2 1.019013 2.174132 -1.073914 -A03H3 1.981164 1.019435 -1.156852 -A01O1 3.479404 -0.183862 0.050888 -A02H2 4.160601 -0.605833 0.542400 -A03H3 3.107018 0.466618 0.618232 -A01N1 -0.089216 3.544134 0.450783 -A02H2 -0.320711 2.636103 0.797259 -A03H3 -0.651072 4.212940 0.935727 -A04H4 0.867984 3.725210 0.672448 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0220891341 - POLARIZATION ENERGY -0.0017030613 - DISPERSION ENERGY -0.0070089569 - EXCHANGE REPULSION ENERGY 0.0145564677 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162446847 - - - ENERGY CHANGE -0.0000053799 - RMS GRADIENT 0.0000606343 - MAXIMUM GRADIENT 0.0001188621 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.595001 1.636519 -0.557684 -A02H2 1.020210 2.178048 -1.067622 -A03H3 1.985613 1.026539 -1.156867 -A01O1 3.479284 -0.184760 0.048151 -A02H2 4.154538 -0.613393 0.542095 -A03H3 3.105041 0.463103 0.617264 -A01N1 -0.090243 3.543145 0.449729 -A02H2 -0.324705 2.636131 0.796874 -A03H3 -0.653135 4.213749 0.930976 -A04H4 0.866270 3.723104 0.675233 - - - IND DIPOLES NORM: 0.000288 - IND DIPOLES NORM: 0.000019 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.11785222E-05 3.02088042E-05 -2.97889238E-05 -TORQUE -1.96069511E-05 9.74834662E-05 -6.23903015E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -1.22349191E-05 2.03931210E-05 3.31671812E-05 -TORQUE -8.57319654E-05 8.23104896E-05 -3.38575596E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.34134414E-05 -5.06019252E-05 -3.37825741E-06 -TORQUE 1.50456075E-04 -8.26200594E-05 -1.05596689E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221886199 - POLARIZATION ENERGY -0.0017180495 - DISPERSION ENERGY -0.0070358349 - EXCHANGE REPULSION ENERGY 0.0146951693 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162473350 - - - - L-BFGS-B optimizer new step - STATE AFTER 52 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.595001 1.636519 -0.557684 -A02H2 1.020210 2.178048 -1.067622 -A03H3 1.985613 1.026539 -1.156867 -A01O1 3.479284 -0.184760 0.048151 -A02H2 4.154538 -0.613393 0.542095 -A03H3 3.105041 0.463103 0.617264 -A01N1 -0.090243 3.543145 0.449729 -A02H2 -0.324705 2.636131 0.796874 -A03H3 -0.653135 4.213749 0.930976 -A04H4 0.866270 3.723104 0.675233 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221886199 - POLARIZATION ENERGY -0.0017180495 - DISPERSION ENERGY -0.0070358349 - EXCHANGE REPULSION ENERGY 0.0146951693 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162473350 - - - ENERGY CHANGE -0.0000026503 - RMS GRADIENT 0.0000459500 - MAXIMUM GRADIENT 0.0001188338 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.600716 1.641981 -0.554921 -A02H2 1.025517 2.187068 -1.060590 -A03H3 2.000639 1.044678 -1.160698 -A01O1 3.478019 -0.186878 0.043877 -A02H2 4.137067 -0.631807 0.545244 -A03H3 3.093744 0.450858 0.617724 -A01N1 -0.093296 3.540178 0.450617 -A02H2 -0.327889 2.633516 0.798592 -A03H3 -0.661221 4.210653 0.926096 -A04H4 0.861164 3.723176 0.682297 - - - IND DIPOLES NORM: 0.000536 - IND DIPOLES NORM: 0.000028 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -2.35180019E-05 6.04109597E-05 4.37819765E-05 -TORQUE 1.16951938E-04 1.33952965E-04 -2.50893618E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -3.93042505E-05 4.37536019E-05 8.17558683E-06 -TORQUE -1.44012592E-04 5.57867060E-05 -8.47353980E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.28222524E-05 -1.04164562E-04 -5.19575634E-05 -TORQUE 7.86155576E-05 -7.64743137E-05 -1.70897981E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222898035 - POLARIZATION ENERGY -0.0017356645 - DISPERSION ENERGY -0.0070572954 - EXCHANGE REPULSION ENERGY 0.0148314470 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162513164 - - - - L-BFGS-B optimizer new step - STATE AFTER 53 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.600716 1.641981 -0.554921 -A02H2 1.025517 2.187068 -1.060590 -A03H3 2.000639 1.044678 -1.160698 -A01O1 3.478019 -0.186878 0.043877 -A02H2 4.137067 -0.631807 0.545244 -A03H3 3.093744 0.450858 0.617724 -A01N1 -0.093296 3.540178 0.450617 -A02H2 -0.327889 2.633516 0.798592 -A03H3 -0.661221 4.210653 0.926096 -A04H4 0.861164 3.723176 0.682297 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222898035 - POLARIZATION ENERGY -0.0017356645 - DISPERSION ENERGY -0.0070572954 - EXCHANGE REPULSION ENERGY 0.0148314470 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162513164 - - - ENERGY CHANGE -0.0000039814 - RMS GRADIENT 0.0000710106 - MAXIMUM GRADIENT 0.0001779423 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.607618 1.648961 -0.551962 -A02H2 1.030968 2.195028 -1.054913 -A03H3 2.027708 1.072291 -1.164049 -A01O1 3.476905 -0.189383 0.038387 -A02H2 4.111219 -0.659515 0.548580 -A03H3 3.068840 0.423976 0.622295 -A01N1 -0.097295 3.537165 0.452270 -A02H2 -0.329810 2.630202 0.800854 -A03H3 -0.668283 4.206452 0.925749 -A04H4 0.856108 3.723395 0.685716 - - - IND DIPOLES NORM: 0.000743 - IND DIPOLES NORM: 0.000018 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.88796104E-06 6.53359604E-05 1.40687049E-04 -TORQUE 1.75270024E-04 1.00194871E-04 2.31726199E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -7.05513959E-05 6.29384223E-05 -4.30074033E-05 -TORQUE -2.08047882E-04 -9.58970317E-06 -9.34725688E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 8.04393570E-05 -1.28274383E-04 -9.76796453E-05 -TORQUE 4.36734867E-05 -9.26103358E-06 -3.29599143E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0223609609 - POLARIZATION ENERGY -0.0017461252 - DISPERSION ENERGY -0.0070740980 - EXCHANGE REPULSION ENERGY 0.0149236153 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162575686 - - - - L-BFGS-B optimizer new step - STATE AFTER 54 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.607618 1.648961 -0.551962 -A02H2 1.030968 2.195028 -1.054913 -A03H3 2.027708 1.072291 -1.164049 -A01O1 3.476905 -0.189383 0.038387 -A02H2 4.111219 -0.659515 0.548580 -A03H3 3.068840 0.423976 0.622295 -A01N1 -0.097295 3.537165 0.452270 -A02H2 -0.329810 2.630202 0.800854 -A03H3 -0.668283 4.206452 0.925749 -A04H4 0.856108 3.723395 0.685716 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0223609609 - POLARIZATION ENERGY -0.0017461252 - DISPERSION ENERGY -0.0070740980 - EXCHANGE REPULSION ENERGY 0.0149236153 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162575686 - - - ENERGY CHANGE -0.0000062523 - RMS GRADIENT 0.0000923649 - MAXIMUM GRADIENT 0.0001929290 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.628213 1.669335 -0.545451 -A02H2 1.048747 2.223020 -1.036701 -A03H3 2.079814 1.134800 -1.173148 -A01O1 3.478480 -0.201808 0.026449 -A02H2 4.053796 -0.744757 0.534280 -A03H3 3.023286 0.347540 0.638569 -A01N1 -0.114178 3.533603 0.456319 -A02H2 -0.336082 2.624451 0.806113 -A03H3 -0.704553 4.195018 0.916909 -A04H4 0.831872 3.738085 0.703976 - - - IND DIPOLES NORM: 0.001804 - IND DIPOLES NORM: 0.000060 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.89305555E-04 2.21765914E-04 -1.35132562E-04 -TORQUE 7.88747228E-04 6.56369908E-04 -1.61475304E-04 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 1.28802734E-04 -1.04833956E-04 2.73440672E-04 -TORQUE 3.88751533E-04 4.21988871E-04 -1.06996568E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 6.05028205E-05 -1.16931957E-04 -1.38308111E-04 -TORQUE -1.11105793E-04 3.78047450E-05 1.32082306E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221565402 - POLARIZATION ENERGY -0.0017269104 - DISPERSION ENERGY -0.0069721045 - EXCHANGE REPULSION ENERGY 0.0145997810 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162557742 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.616878 1.658155 -0.549005 -A02H2 1.039177 2.207748 -1.046884 -A03H3 2.051316 1.100155 -1.168339 -A01O1 3.477566 -0.194977 0.032824 -A02H2 4.085356 -0.698386 0.543554 -A03H3 3.049081 0.389917 0.631133 -A01N1 -0.104905 3.535556 0.454092 -A02H2 -0.332636 2.627594 0.803234 -A03H3 -0.684667 4.201363 0.921780 -A04H4 0.845256 3.730026 0.693951 - - - IND DIPOLES NORM: 0.000996 - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -9.59781672E-05 1.30433215E-04 1.46123430E-05 -TORQUE 4.42101978E-04 3.34227608E-04 -7.04342396E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE 2.51344941E-05 -7.63911409E-06 9.85899109E-05 -TORQUE 6.52001897E-05 1.87544677E-04 -1.23563242E-04 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 7.08436731E-05 -1.22794101E-04 -1.13202254E-04 -TORQUE -3.38572782E-05 8.47107610E-06 -1.13539282E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222724958 - POLARIZATION ENERGY -0.0017368876 - DISPERSION ENERGY -0.0070294747 - EXCHANGE REPULSION ENERGY 0.0147776359 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162612222 - - - - L-BFGS-B optimizer new step - STATE AFTER 55 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.616878 1.658155 -0.549005 -A02H2 1.039177 2.207748 -1.046884 -A03H3 2.051316 1.100155 -1.168339 -A01O1 3.477566 -0.194977 0.032824 -A02H2 4.085356 -0.698386 0.543554 -A03H3 3.049081 0.389917 0.631133 -A01N1 -0.104905 3.535556 0.454092 -A02H2 -0.332636 2.627594 0.803234 -A03H3 -0.684667 4.201363 0.921780 -A04H4 0.845256 3.730026 0.693951 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222724958 - POLARIZATION ENERGY -0.0017368876 - DISPERSION ENERGY -0.0070294747 - EXCHANGE REPULSION ENERGY 0.0147776359 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162612222 - - - ENERGY CHANGE -0.0000036536 - RMS GRADIENT 0.0001578283 - MAXIMUM GRADIENT 0.0005556507 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.622189 1.663544 -0.546375 -A02H2 1.043305 2.209347 -1.047040 -A03H3 2.079488 1.123884 -1.165503 -A01O1 3.478176 -0.197728 0.027927 -A02H2 4.063139 -0.724308 0.541937 -A03H3 3.018666 0.355844 0.632975 -A01N1 -0.109123 3.535124 0.455955 -A02H2 -0.333142 2.626350 0.805386 -A03H3 -0.690591 4.198857 0.924473 -A04H4 0.840676 3.732959 0.694492 - - - IND DIPOLES NORM: 0.000845 - IND DIPOLES NORM: 0.000026 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -3.36572555E-05 6.93928156E-05 6.67991249E-05 -TORQUE 1.59533467E-04 7.50736406E-05 -3.32994859E-05 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -8.27067218E-07 -5.39881946E-06 -2.75771602E-06 -TORQUE -3.57339905E-05 2.40328817E-05 -2.86441514E-05 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 3.44843228E-05 -6.39939961E-05 -6.40414089E-05 -TORQUE -5.08630888E-05 2.64339343E-05 -1.82775888E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222341779 - POLARIZATION ENERGY -0.0017313411 - DISPERSION ENERGY -0.0070138882 - EXCHANGE REPULSION ENERGY 0.0147127769 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162666302 - - - - L-BFGS-B optimizer new step - STATE AFTER 56 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 1.622189 1.663544 -0.546375 -A02H2 1.043305 2.209347 -1.047040 -A03H3 2.079488 1.123884 -1.165503 -A01O1 3.478176 -0.197728 0.027927 -A02H2 4.063139 -0.724308 0.541937 -A03H3 3.018666 0.355844 0.632975 -A01N1 -0.109123 3.535124 0.455955 -A02H2 -0.333142 2.626350 0.805386 -A03H3 -0.690591 4.198857 0.924473 -A04H4 0.840676 3.732959 0.694492 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0222341779 - POLARIZATION ENERGY -0.0017313411 - DISPERSION ENERGY -0.0070138882 - EXCHANGE REPULSION ENERGY 0.0147127769 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162666302 - - - ENERGY CHANGE -0.0000054080 - RMS GRADIENT 0.0000555401 - MAXIMUM GRADIENT 0.0001689122 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O1 1.624601 1.665435 -0.547991 -A02H2 1.043704 2.207497 -1.050387 -A03H3 2.088697 1.130192 -1.165894 -A01O1 3.477699 -0.198388 0.027815 -A02H2 4.056138 -0.731818 0.542145 -A03H3 3.008886 0.345529 0.634481 -A01N1 -0.110670 3.534839 0.457637 -A02H2 -0.331154 2.625043 0.806655 -A03H3 -0.692133 4.196485 0.929105 -A04H4 0.839472 3.734754 0.693052 - - - IND DIPOLES NORM: 0.000374 - IND DIPOLES NORM: 0.000017 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 1.39452601E-05 8.30267527E-06 2.37903728E-05 -TORQUE 3.56125332E-05 -1.41471550E-05 -8.01362684E-06 - - GRADIENT ON FRAGMENT 2 (H2O_L) - -FORCE -4.04017010E-06 -7.62931963E-06 -1.39507763E-05 -TORQUE -2.86426125E-05 4.79501772E-06 7.69042773E-07 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE -9.90508998E-06 -6.73355645E-07 -9.83959658E-06 -TORQUE -3.29496384E-05 1.86660761E-05 1.12530201E-05 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221598618 - POLARIZATION ENERGY -0.0017197448 - DISPERSION ENERGY -0.0069927944 - EXCHANGE REPULSION ENERGY 0.0146048260 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162675750 - - - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 1.624601 1.665435 -0.547991 -A02H2 1.043704 2.207497 -1.050387 -A03H3 2.088697 1.130192 -1.165894 -A01O1 3.477699 -0.198388 0.027815 -A02H2 4.056138 -0.731818 0.542145 -A03H3 3.008886 0.345529 0.634481 -A01N1 -0.110670 3.534839 0.457637 -A02H2 -0.331154 2.625043 0.806655 -A03H3 -0.692133 4.196485 0.929105 -A04H4 0.839472 3.734754 0.693052 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0221598618 - POLARIZATION ENERGY -0.0017197448 - DISPERSION ENERGY -0.0069927944 - EXCHANGE REPULSION ENERGY 0.0146048260 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0162675750 - - - ENERGY CHANGE -0.0000009448 - RMS GRADIENT 0.0000147265 - MAXIMUM GRADIENT 0.0000350346 - - - -OPTIMIZATION CONVERGED IN 57 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_0.out.x b/tests/pairwise_0.out.x deleted file mode 100644 index a706a343..00000000 --- a/tests/pairwise_0.out.x +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0000532727 - LATTICE POLARIZATION ENERGY -0.0000451177 - LATTICE DISPERSION ENERGY -0.0001771330 - LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0001610266 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_0.out.y b/tests/pairwise_0.out.y deleted file mode 100644 index 3f4a7bf0..00000000 --- a/tests/pairwise_0.out.y +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0000532727 - LATTICE POLARIZATION ENERGY -0.0000451177 - LATTICE DISPERSION ENERGY -0.0001771330 - LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0001610266 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:14 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_1.out.x b/tests/pairwise_1.out.x deleted file mode 100644 index 1fb8d76b..00000000 --- a/tests/pairwise_1.out.x +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 1 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 1 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 1 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 - PAIRWISE POLARIZATION ENERGY 0.0000021669 - PAIRWISE DISPERSION ENERGY -0.0000125712 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000760351 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0004150880 - LATTICE POLARIZATION ENERGY -0.0000214122 - LATTICE DISPERSION ENERGY -0.0000872918 - LATTICE EXCHANGE REPULSION ENERGY 0.0000045832 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY 0.0003109672 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_1.out.y b/tests/pairwise_1.out.y deleted file mode 100644 index 9f70a937..00000000 --- a/tests/pairwise_1.out.y +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 1 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 1 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 1 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 - PAIRWISE POLARIZATION ENERGY 0.0000021669 - PAIRWISE DISPERSION ENERGY -0.0000125712 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000760351 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0004150880 - LATTICE POLARIZATION ENERGY -0.0000214122 - LATTICE DISPERSION ENERGY -0.0000872918 - LATTICE EXCHANGE REPULSION ENERGY 0.0000045832 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY 0.0003109672 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_2.out.x b/tests/pairwise_2.out.x deleted file mode 100644 index f220cb8d..00000000 --- a/tests/pairwise_2.out.x +++ /dev/null @@ -1,190 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 2 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 2 (NH3_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 2 (NH3_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 - PAIRWISE POLARIZATION ENERGY 0.0000021669 - PAIRWISE DISPERSION ENERGY -0.0000125712 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000760351 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 2 (NH3_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0001889490 - LATTICE POLARIZATION ENERGY -0.0000193717 - LATTICE DISPERSION ENERGY -0.0001149836 - LATTICE EXCHANGE REPULSION ENERGY 0.0000033807 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0003199235 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_2.out.y b/tests/pairwise_2.out.y deleted file mode 100644 index b7b9d6b2..00000000 --- a/tests/pairwise_2.out.y +++ /dev/null @@ -1,190 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 2 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 2 (NH3_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 2 (NH3_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000864332 - PAIRWISE POLARIZATION ENERGY 0.0000021669 - PAIRWISE DISPERSION ENERGY -0.0000125712 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000062 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000760351 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 2 (NH3_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0001889490 - LATTICE POLARIZATION ENERGY -0.0000193717 - LATTICE DISPERSION ENERGY -0.0001149836 - LATTICE EXCHANGE REPULSION ENERGY 0.0000033807 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0003199235 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_x.out.x b/tests/pairwise_x.out.x deleted file mode 100644 index 1ec774f0..00000000 --- a/tests/pairwise_x.out.x +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -1 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pairwise_x.out.y b/tests/pairwise_x.out.y deleted file mode 100644 index 628c7084..00000000 --- a/tests/pairwise_x.out.y +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -1 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_1.out.x b/tests/pbc_1.out.x deleted file mode 100644 index 897709b7..00000000 --- a/tests/pbc_1.out.x +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.24703 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise false -print_pbc true -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 8.208318 -A06O6 3.149329 2.379536 6.470362 -A07O7 0.490241 2.374121 6.352443 -A08O8 3.064322 3.640880 8.326237 -A01C1 0.767816 6.031240 0.000489 -A02C2 -0.767816 5.998759 -0.000489 -A03H3 2.230974 5.401469 0.885615 -A04H4 -2.230974 6.628530 -0.885615 -A05O5 1.372047 6.642963 -0.868979 -A06O6 -1.372047 5.387036 0.868979 -A07O7 1.287041 5.381621 0.986898 -A08O8 -1.287040 6.648378 -0.986898 -A01C1 3.377945 9.038740 2.445957 -A02C2 4.913577 9.006260 2.446936 -A03H3 1.914788 8.408968 1.560830 -A04H4 6.376734 9.636032 3.332063 -A05O5 2.773713 9.650463 3.315424 -A06O6 5.517809 8.394537 1.577469 -A07O7 2.858722 8.389120 1.459548 -A08O8 5.432800 9.655880 3.433345 -A01C1 -1.600662 6.031241 4.893383 -A02C2 -3.136294 5.998760 4.892404 -A03H3 -0.137504 5.401469 5.778509 -A04H4 -4.599452 6.628532 4.007278 -A05O5 -0.996430 6.642966 4.023917 -A06O6 -3.740526 5.387035 5.761870 -A07O7 -1.081438 5.381620 5.879791 -A08O8 -3.655518 6.648381 3.905996 -A01C1 1.009466 9.038740 7.338851 -A02C2 2.545098 9.006260 7.339829 -A03H3 -0.453692 8.408969 6.453725 -A04H4 4.008256 9.636031 8.224955 -A05O5 0.405234 9.650462 8.208319 -A06O6 3.149330 8.394538 6.470361 -A07O7 0.490242 8.389121 6.352442 -A08O8 3.064322 9.655879 8.326238 -A01C1 6.097816 0.016241 0.000489 -A02C2 4.562184 -0.016241 -0.000489 -A03H3 7.560975 -0.613530 0.885614 -A04H4 3.099025 0.613530 -0.885614 -A05O5 6.702047 0.627966 -0.868978 -A06O6 3.957953 -0.627966 0.868978 -A07O7 6.617041 -0.633379 0.986897 -A08O8 4.042959 0.633379 -0.986897 -A01C1 8.707945 3.023741 2.445957 -A02C2 10.243577 2.991260 2.446936 -A03H3 7.244787 2.393969 1.560831 -A04H4 11.706735 3.621032 3.332062 -A05O5 8.103713 3.635466 3.315423 -A06O6 10.847809 2.379535 1.577470 -A07O7 8.188721 2.374120 1.459549 -A08O8 10.762801 3.640881 3.433344 -A01C1 3.729338 0.016241 4.893383 -A02C2 2.193706 -0.016240 4.892404 -A03H3 5.192496 -0.613531 5.778509 -A04H4 0.730548 0.613532 4.007278 -A05O5 4.333570 0.627966 4.023917 -A06O6 1.589474 -0.627965 5.761870 -A07O7 4.248562 -0.633380 5.879791 -A08O8 1.674482 0.633381 3.905996 -A01C1 6.339466 3.023741 7.338851 -A02C2 7.875098 2.991260 7.339829 -A03H3 4.876308 2.393970 6.453726 -A04H4 9.338256 3.621031 8.224954 -A05O5 5.735235 3.635465 8.208318 -A06O6 8.479329 2.379536 6.470362 -A07O7 5.820241 2.374121 6.352443 -A08O8 8.394322 3.640880 8.326237 -A01C1 6.097816 6.031240 0.000489 -A02C2 4.562184 5.998759 -0.000489 -A03H3 7.560974 5.401469 0.885615 -A04H4 3.099026 6.628530 -0.885615 -A05O5 6.702047 6.642963 -0.868979 -A06O6 3.957953 5.387036 0.868979 -A07O7 6.617041 5.381621 0.986898 -A08O8 4.042960 6.648378 -0.986898 -A01C1 8.707945 9.038740 2.445957 -A02C2 10.243577 9.006260 2.446936 -A03H3 7.244788 8.408968 1.560830 -A04H4 11.706734 9.636032 3.332063 -A05O5 8.103713 9.650463 3.315424 -A06O6 10.847809 8.394537 1.577469 -A07O7 8.188722 8.389120 1.459548 -A08O8 10.762800 9.655880 3.433345 -A01C1 3.729338 6.031241 4.893383 -A02C2 2.193706 5.998760 4.892404 -A03H3 5.192496 5.401469 5.778509 -A04H4 0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733221 - POLARIZATION ENERGY -0.0529248558 - DISPERSION ENERGY -0.1654550376 - EXCHANGE REPULSION ENERGY 0.1732232997 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470299158 - - - REFERENCE ENERGY -0.2470299158 - COMPUTED ENERGY -0.2470299158 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_1.out.y b/tests/pbc_1.out.y deleted file mode 100644 index 2b5b4b3f..00000000 --- a/tests/pbc_1.out.y +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.24703 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise false -print_pbc true -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 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0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733221 - POLARIZATION ENERGY -0.0529248558 - DISPERSION ENERGY -0.1654550376 - EXCHANGE REPULSION ENERGY 0.1732232997 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470299158 - - - REFERENCE ENERGY -0.2470299158 - COMPUTED ENERGY -0.2470299158 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pbc_2.out.x b/tests/pbc_2.out.x deleted file mode 100644 index 42084afe..00000000 --- a/tests/pbc_2.out.x +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:45 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.24703 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 8.208318 -A06O6 3.149329 2.379536 6.470362 -A07O7 0.490241 2.374121 6.352443 -A08O8 3.064322 3.640880 8.326237 -A01C1 0.767816 6.031240 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8.394538 6.470361 -A07O7 0.490242 8.389121 6.352442 -A08O8 3.064322 9.655879 8.326238 -A01C1 6.097816 0.016241 0.000489 -A02C2 4.562184 -0.016241 -0.000489 -A03H3 7.560975 -0.613530 0.885614 -A04H4 3.099025 0.613530 -0.885614 -A05O5 6.702047 0.627966 -0.868978 -A06O6 3.957953 -0.627966 0.868978 -A07O7 6.617041 -0.633379 0.986897 -A08O8 4.042959 0.633379 -0.986897 -A01C1 8.707945 3.023741 2.445957 -A02C2 10.243577 2.991260 2.446936 -A03H3 7.244787 2.393969 1.560831 -A04H4 11.706735 3.621032 3.332062 -A05O5 8.103713 3.635466 3.315423 -A06O6 10.847809 2.379535 1.577470 -A07O7 8.188721 2.374120 1.459549 -A08O8 10.762801 3.640881 3.433344 -A01C1 3.729338 0.016241 4.893383 -A02C2 2.193706 -0.016240 4.892404 -A03H3 5.192496 -0.613531 5.778509 -A04H4 0.730548 0.613532 4.007278 -A05O5 4.333570 0.627966 4.023917 -A06O6 1.589474 -0.627965 5.761870 -A07O7 4.248562 -0.633380 5.879791 -A08O8 1.674482 0.633381 3.905996 -A01C1 6.339466 3.023741 7.338851 -A02C2 7.875098 2.991260 7.339829 -A03H3 4.876308 2.393970 6.453726 -A04H4 9.338256 3.621031 8.224954 -A05O5 5.735235 3.635465 8.208318 -A06O6 8.479329 2.379536 6.470362 -A07O7 5.820241 2.374121 6.352443 -A08O8 8.394322 3.640880 8.326237 -A01C1 6.097816 6.031240 0.000489 -A02C2 4.562184 5.998759 -0.000489 -A03H3 7.560974 5.401469 0.885615 -A04H4 3.099026 6.628530 -0.885615 -A05O5 6.702047 6.642963 -0.868979 -A06O6 3.957953 5.387036 0.868979 -A07O7 6.617041 5.381621 0.986898 -A08O8 4.042960 6.648378 -0.986898 -A01C1 8.707945 9.038740 2.445957 -A02C2 10.243577 9.006260 2.446936 -A03H3 7.244788 8.408968 1.560830 -A04H4 11.706734 9.636032 3.332063 -A05O5 8.103713 9.650463 3.315424 -A06O6 10.847809 8.394537 1.577469 -A07O7 8.188722 8.389120 1.459548 -A08O8 10.762800 9.655880 3.433345 -A01C1 3.729338 6.031241 4.893383 -A02C2 2.193706 5.998760 4.892404 -A03H3 5.192496 5.401469 5.778509 -A04H4 0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733221 - POLARIZATION ENERGY -0.0529248558 - DISPERSION ENERGY -0.1654550376 - EXCHANGE REPULSION ENERGY 0.1732232997 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470299158 - - - REFERENCE ENERGY -0.2470299158 - COMPUTED ENERGY -0.2470299158 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pbc_2.out.y b/tests/pbc_2.out.y deleted file mode 100644 index 5cd548fd..00000000 --- a/tests/pbc_2.out.y +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:15 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.24703 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 1 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 8.208318 -A06O6 3.149329 2.379536 6.470362 -A07O7 0.490241 2.374121 6.352443 -A08O8 3.064322 3.640880 8.326237 -A01C1 0.767816 6.031240 0.000489 -A02C2 -0.767816 5.998759 -0.000489 -A03H3 2.230974 5.401469 0.885615 -A04H4 -2.230974 6.628530 -0.885615 -A05O5 1.372047 6.642963 -0.868979 -A06O6 -1.372047 5.387036 0.868979 -A07O7 1.287041 5.381621 0.986898 -A08O8 -1.287040 6.648378 -0.986898 -A01C1 3.377945 9.038740 2.445957 -A02C2 4.913577 9.006260 2.446936 -A03H3 1.914788 8.408968 1.560830 -A04H4 6.376734 9.636032 3.332063 -A05O5 2.773713 9.650463 3.315424 -A06O6 5.517809 8.394537 1.577469 -A07O7 2.858722 8.389120 1.459548 -A08O8 5.432800 9.655880 3.433345 -A01C1 -1.600662 6.031241 4.893383 -A02C2 -3.136294 5.998760 4.892404 -A03H3 -0.137504 5.401469 5.778509 -A04H4 -4.599452 6.628532 4.007278 -A05O5 -0.996430 6.642966 4.023917 -A06O6 -3.740526 5.387035 5.761870 -A07O7 -1.081438 5.381620 5.879791 -A08O8 -3.655518 6.648381 3.905996 -A01C1 1.009466 9.038740 7.338851 -A02C2 2.545098 9.006260 7.339829 -A03H3 -0.453692 8.408969 6.453725 -A04H4 4.008256 9.636031 8.224955 -A05O5 0.405234 9.650462 8.208319 -A06O6 3.149330 8.394538 6.470361 -A07O7 0.490242 8.389121 6.352442 -A08O8 3.064322 9.655879 8.326238 -A01C1 6.097816 0.016241 0.000489 -A02C2 4.562184 -0.016241 -0.000489 -A03H3 7.560975 -0.613530 0.885614 -A04H4 3.099025 0.613530 -0.885614 -A05O5 6.702047 0.627966 -0.868978 -A06O6 3.957953 -0.627966 0.868978 -A07O7 6.617041 -0.633379 0.986897 -A08O8 4.042959 0.633379 -0.986897 -A01C1 8.707945 3.023741 2.445957 -A02C2 10.243577 2.991260 2.446936 -A03H3 7.244787 2.393969 1.560831 -A04H4 11.706735 3.621032 3.332062 -A05O5 8.103713 3.635466 3.315423 -A06O6 10.847809 2.379535 1.577470 -A07O7 8.188721 2.374120 1.459549 -A08O8 10.762801 3.640881 3.433344 -A01C1 3.729338 0.016241 4.893383 -A02C2 2.193706 -0.016240 4.892404 -A03H3 5.192496 -0.613531 5.778509 -A04H4 0.730548 0.613532 4.007278 -A05O5 4.333570 0.627966 4.023917 -A06O6 1.589474 -0.627965 5.761870 -A07O7 4.248562 -0.633380 5.879791 -A08O8 1.674482 0.633381 3.905996 -A01C1 6.339466 3.023741 7.338851 -A02C2 7.875098 2.991260 7.339829 -A03H3 4.876308 2.393970 6.453726 -A04H4 9.338256 3.621031 8.224954 -A05O5 5.735235 3.635465 8.208318 -A06O6 8.479329 2.379536 6.470362 -A07O7 5.820241 2.374121 6.352443 -A08O8 8.394322 3.640880 8.326237 -A01C1 6.097816 6.031240 0.000489 -A02C2 4.562184 5.998759 -0.000489 -A03H3 7.560974 5.401469 0.885615 -A04H4 3.099026 6.628530 -0.885615 -A05O5 6.702047 6.642963 -0.868979 -A06O6 3.957953 5.387036 0.868979 -A07O7 6.617041 5.381621 0.986898 -A08O8 4.042960 6.648378 -0.986898 -A01C1 8.707945 9.038740 2.445957 -A02C2 10.243577 9.006260 2.446936 -A03H3 7.244788 8.408968 1.560830 -A04H4 11.706734 9.636032 3.332063 -A05O5 8.103713 9.650463 3.315424 -A06O6 10.847809 8.394537 1.577469 -A07O7 8.188722 8.389120 1.459548 -A08O8 10.762800 9.655880 3.433345 -A01C1 3.729338 6.031241 4.893383 -A02C2 2.193706 5.998760 4.892404 -A03H3 5.192496 5.401469 5.778509 -A04H4 0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733221 - POLARIZATION ENERGY -0.0529248558 - DISPERSION ENERGY -0.1654550376 - EXCHANGE REPULSION ENERGY 0.1732232997 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470299158 - - - REFERENCE ENERGY -0.2470299158 - COMPUTED ENERGY -0.2470299158 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pol_1a.out.x b/tests/pol_1a.out.x deleted file mode 100644 index 980a65b0..00000000 --- a/tests/pol_1a.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000277724 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002777238 - - - REFERENCE ENERGY 0.0002777238 - COMPUTED ENERGY 0.0002777238 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 -N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH -A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 -N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH -A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 -N F0002 -1.08493831E-04 3.53615307E-05 4.69424538E-05 MATCH -A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 -N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1a.out.y b/tests/pol_1a.out.y deleted file mode 100644 index 8119eca1..00000000 --- a/tests/pol_1a.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000277724 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002777238 - - - REFERENCE ENERGY 0.0002777238 - COMPUTED ENERGY 0.0002777238 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 -N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH -A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 -N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH -A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 -N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH -A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 -N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1b.out.x b/tests/pol_1b.out.x deleted file mode 100644 index 630c5906..00000000 --- a/tests/pol_1b.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000277724 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002777238 - - - REFERENCE ENERGY 0.0002777238 - COMPUTED ENERGY 0.0002777238 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 -N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH -A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 -N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH -A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 -N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH -A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 -N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_1b.out.y b/tests/pol_1b.out.y deleted file mode 100644 index b5b88b1b..00000000 --- a/tests/pol_1b.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000277724 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0002777238 - - - REFERENCE ENERGY 0.0002777238 - COMPUTED ENERGY 0.0002777238 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.08493813E-04 -3.53615340E-05 -4.69424474E-05 -N F0001 1.08493830E-04 -3.53615307E-05 -4.69424538E-05 MATCH -A D0001 -2.21805497E-04 5.09151454E-04 -1.46667017E-04 -N D0001 -2.21783890E-04 5.09137425E-04 -1.46675345E-04 MATCH -A F0002 -1.08493813E-04 3.53615340E-05 4.69424474E-05 -N F0002 -1.08493830E-04 3.53615307E-05 4.69424538E-05 MATCH -A D0002 -1.12312576E-04 1.06374336E-04 1.26509590E-04 -N D0002 -1.12314694E-04 1.06309909E-04 1.26490930E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2a.out.x b/tests/pol_2a.out.x deleted file mode 100644 index 955ece42..00000000 --- a/tests/pol_2a.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00136852 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0013685226 - - - REFERENCE ENERGY 0.0013685212 - COMPUTED ENERGY 0.0013685226 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 -N F0001 -2.11852018E-04 -8.09720808E-04 -1.70339267E-03 MATCH -A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 -N D0001 -2.65532693E-03 5.68917380E-04 -2.65532693E-03 MATCH -A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 -N F0002 -9.25282746E-05 8.56845540E-05 -3.93836279E-04 MATCH -A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 -N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH -A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 -N F0003 5.12922161E-04 4.05477688E-04 7.54630711E-04 MATCH -A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 -N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH -A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 -N F0004 -9.35708522E-05 4.13707314E-04 9.82398988E-04 MATCH -A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 -N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH -A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 -N F0005 -1.14971015E-04 -9.51487304E-05 3.60199250E-04 MATCH -A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 -N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2a.out.y b/tests/pol_2a.out.y deleted file mode 100644 index c6b1c758..00000000 --- a/tests/pol_2a.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00136852 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0013685226 - - - REFERENCE ENERGY 0.0013685212 - COMPUTED ENERGY 0.0013685226 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 -N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH -A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 -N D0001 -2.65532693E-03 5.68917380E-04 -2.65532693E-03 MATCH -A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 -N F0002 -9.25282733E-05 8.56845554E-05 -3.93836279E-04 MATCH -A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 -N D0002 7.26685470E-05 6.10962847E-04 -3.81599288E-04 MATCH -A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 -N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH -A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 -N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH -A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 -N F0004 -9.35708521E-05 4.13707314E-04 9.82398988E-04 MATCH -A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 -N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH -A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 -N F0005 -1.14971015E-04 -9.51487306E-05 3.60199251E-04 MATCH -A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 -N D0005 -1.11358921E-03 -2.67235721E-04 7.10586883E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2b.out.x b/tests/pol_2b.out.x deleted file mode 100644 index 8354a965..00000000 --- a/tests/pol_2b.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00136852 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0013685226 - - - REFERENCE ENERGY 0.0013685212 - COMPUTED ENERGY 0.0013685226 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 -N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH -A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 -N D0001 -2.65532693E-03 5.68917379E-04 -2.65532693E-03 MATCH -A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 -N F0002 -9.25282745E-05 8.56845549E-05 -3.93836280E-04 MATCH -A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 -N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH -A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 -N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH -A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 -N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH -A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 -N F0004 -9.35708523E-05 4.13707314E-04 9.82398988E-04 MATCH -A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 -N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH -A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 -N F0005 -1.14971017E-04 -9.51487303E-05 3.60199251E-04 MATCH -A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 -N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_2b.out.y b/tests/pol_2b.out.y deleted file mode 100644 index b7a5e2d4..00000000 --- a/tests/pol_2b.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00136852 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0013685226 - - - REFERENCE ENERGY 0.0013685212 - COMPUTED ENERGY 0.0013685226 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.11851947E-04 -8.09720836E-04 -1.70339262E-03 -N F0001 -2.11852018E-04 -8.09720817E-04 -1.70339267E-03 MATCH -A D0001 -2.65536729E-03 5.68999802E-04 -2.65536729E-03 -N D0001 -2.65532693E-03 5.68917379E-04 -2.65532693E-03 MATCH -A F0002 -9.25287585E-05 8.56845949E-05 -3.93836305E-04 -N F0002 -9.25282745E-05 8.56845549E-05 -3.93836280E-04 MATCH -A D0002 7.26623143E-05 6.10919415E-04 -3.81660962E-04 -N D0002 7.26685476E-05 6.10962847E-04 -3.81599288E-04 MATCH -A F0003 5.12922193E-04 4.05477664E-04 7.54630667E-04 -N F0003 5.12922161E-04 4.05477688E-04 7.54630713E-04 MATCH -A D0003 -4.87242428E-04 -5.09921790E-04 1.45134706E-03 -N D0003 -4.87215374E-04 -5.09928333E-04 1.45132010E-03 MATCH -A F0004 -9.35709122E-05 4.13707335E-04 9.82398940E-04 -N F0004 -9.35708523E-05 4.13707314E-04 9.82398988E-04 MATCH -A D0004 5.81881909E-04 1.40672376E-04 1.99164879E-03 -N D0004 5.81873087E-04 1.40697869E-04 1.99160537E-03 MATCH -A F0005 -1.14970575E-04 -9.51487587E-05 3.60199321E-04 -N F0005 -1.14971017E-04 -9.51487303E-05 3.60199251E-04 MATCH -A D0005 -1.11372576E-03 -2.67273391E-04 7.10691890E-04 -N D0005 -1.11358921E-03 -2.67235721E-04 7.10586882E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_3a.out.x b/tests/pol_3a.out.x deleted file mode 100644 index 9571e54d..00000000 --- a/tests/pol_3a.out.x +++ /dev/null @@ -1,5208 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0066096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.017341 - IND DIPOLES NORM: 0.000957 - IND DIPOLES NORM: 0.000045 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 -TORQUE 1.84873174E-03 -6.54303686E-03 -3.61280285E-04 - - GRADIENT ON FRAGMENT 2 (NH3_L) - -FORCE -2.47985110E-03 -2.76625217E-04 2.93434578E-03 -TORQUE -3.31248787E-03 -4.80144502E-03 -4.64422722E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.13414327E-03 2.37006923E-03 1.56559307E-03 -TORQUE -5.18840183E-04 -4.40607581E-04 -1.63881939E-03 - - GRADIENT ON FRAGMENT 4 (NH3_L) - -FORCE -2.00178014E-03 4.53942894E-03 1.14007646E-04 -TORQUE -1.11590501E-03 2.17665874E-03 -3.55565903E-03 - - GRADIENT ON FRAGMENT 5 (CH3OH_L) - -FORCE -4.99704727E-04 3.74167743E-03 -1.72265797E-03 -TORQUE 1.08138326E-02 5.64654252E-03 -3.19263028E-03 - - GRADIENT ON FRAGMENT 6 (H2O_L) - -FORCE -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 -TORQUE -2.38005999E-03 4.23225983E-03 1.05675359E-02 - - GRADIENT ON FRAGMENT 7 (H2O_L) - -FORCE 7.82896414E-04 1.74412250E-04 -6.86114695E-04 -TORQUE 3.75282705E-04 -3.23311555E-03 -1.14716081E-03 - - GRADIENT ON FRAGMENT 8 (CH3OH_L) - -FORCE 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 -TORQUE 1.24277115E-03 -2.63624634E-03 -5.02333301E-04 - - GRADIENT ON FRAGMENT 9 (H2O_L) - -FORCE 5.30975833E-05 5.93533209E-04 3.66078941E-04 -TORQUE -1.53822628E-03 -4.81466680E-03 2.68412573E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026556469 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0066087975 - - - REFERENCE ENERGY -0.0066095992 - COMPUTED ENERGY -0.0066087975 MATCH - - - COMPUTING NUMERICAL GRADIENT - - GEOMETRY (ANGSTROMS) - -A01O1 -3.395000 -1.900000 -3.700000 -A02H2 -3.518419 -1.130057 -3.174996 -A03H3 -2.581284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000005 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.393000 -1.900000 -3.700000 -A02H2 -3.516419 -1.130057 -3.174996 -A03H3 -2.579284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.901000 -3.700000 -A02H2 -3.517419 -1.131057 -3.174996 -A03H3 -2.580284 -2.282411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000007 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.899000 -3.700000 -A02H2 -3.517419 -1.129057 -3.174996 -A03H3 -2.580284 -2.280411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.701000 -A02H2 -3.517419 -1.130057 -3.175996 -A03H3 -2.580284 -2.281411 -3.425198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000007 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.699000 -A02H2 -3.517419 -1.130057 -3.173996 -A03H3 -2.580284 -2.281411 -3.423198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394215 -1.899613 -3.700000 -A02H2 -3.509929 -1.128474 -3.174996 -A03H3 -2.584354 -2.289141 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 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-1.900385 -3.700000 -A02H2 -3.524893 -1.131715 -3.174996 -A03H3 -2.576291 -2.273640 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000112 - IND DIPOLES NORM: 0.000006 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.393700 -1.899664 -3.700417 -A02H2 -3.520635 -1.133652 -3.170523 -A03H3 -2.581831 -2.283140 -3.422047 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000106 - IND DIPOLES NORM: 0.000007 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394297 -1.900332 -3.699578 -A02H2 -3.514232 -1.126495 -3.179516 -A03H3 -2.578751 -2.279697 -3.426372 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000195 - IND DIPOLES NORM: 0.000012 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.393606 -1.900481 -3.700102 -A02H2 -3.525137 -1.128865 -3.179542 -A03H3 -2.578824 -2.274969 -3.418031 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000122 - IND DIPOLES NORM: 0.000008 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394390 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3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000075 - IND DIPOLES NORM: 0.000005 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0002 -2.47985110E-03 -2.76625217E-04 2.93434578E-03 -N F0002 -2.47985331E-03 -2.76624861E-04 2.93434638E-03 MATCH -A D0002 -4.64422722E-03 -5.75875738E-03 4.73237250E-03 -N D0002 -4.64345054E-03 -5.75846929E-03 4.73166714E-03 MATCH - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.847000 0.114000 0.130000 -A02H2 1.961492 0.657352 -0.700552 -A03H3 0.929650 0.284298 0.487246 -A04H4 1.907198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 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1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.772836 -1.738073 -0.926604 -A02H2 -5.047933 -1.950323 -1.486194 -A03H3 -5.447260 -1.774584 -0.045502 - - - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 -N F0009 5.30968986E-05 5.93532429E-04 3.66078712E-04 MATCH -A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 -N D0009 2.68396967E-03 -3.11718177E-04 5.17288639E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/pol_3a.out.y b/tests/pol_3a.out.y deleted file mode 100644 index b87eadad..00000000 --- a/tests/pol_3a.out.y +++ /dev/null @@ -1,5183 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:16 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0066096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.017338 - IND DIPOLES NORM: 0.000903 - IND DIPOLES NORM: 0.000040 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 -TORQUE 1.84873174E-03 -6.54303686E-03 -3.61280285E-04 - - GRADIENT ON FRAGMENT 2 (NH3_L) - -FORCE -2.47985110E-03 -2.76625217E-04 2.93434578E-03 -TORQUE -3.31248787E-03 -4.80144502E-03 -4.64422722E-03 - - GRADIENT ON FRAGMENT 3 (NH3_L) - -FORCE 2.13414327E-03 2.37006923E-03 1.56559307E-03 -TORQUE -5.18840183E-04 -4.40607581E-04 -1.63881939E-03 - - GRADIENT ON FRAGMENT 4 (NH3_L) - -FORCE -2.00178014E-03 4.53942894E-03 1.14007646E-04 -TORQUE -1.11590501E-03 2.17665874E-03 -3.55565903E-03 - - GRADIENT ON FRAGMENT 5 (CH3OH_L) - -FORCE -4.99704727E-04 3.74167743E-03 -1.72265797E-03 -TORQUE 1.08138326E-02 5.64654252E-03 -3.19263028E-03 - - GRADIENT ON FRAGMENT 6 (H2O_L) - -FORCE -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 -TORQUE -2.38005999E-03 4.23225983E-03 1.05675359E-02 - - GRADIENT ON FRAGMENT 7 (H2O_L) - -FORCE 7.82896414E-04 1.74412250E-04 -6.86114695E-04 -TORQUE 3.75282705E-04 -3.23311555E-03 -1.14716081E-03 - - GRADIENT ON FRAGMENT 8 (CH3OH_L) - -FORCE 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 -TORQUE 1.24277115E-03 -2.63624634E-03 -5.02333301E-04 - - GRADIENT ON FRAGMENT 9 (H2O_L) - -FORCE 5.30975833E-05 5.93533209E-04 3.66078941E-04 -TORQUE -1.53822628E-03 -4.81466680E-03 2.68412573E-03 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026556469 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0066087975 - - - REFERENCE ENERGY -0.0066095992 - COMPUTED ENERGY -0.0066087975 MATCH - - - COMPUTING NUMERICAL GRADIENT - - GEOMETRY (ANGSTROMS) - -A01O1 -3.395000 -1.900000 -3.700000 -A02H2 -3.518419 -1.130057 -3.174996 -A03H3 -2.581284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000005 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.393000 -1.900000 -3.700000 -A02H2 -3.516419 -1.130057 -3.174996 -A03H3 -2.579284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.901000 -3.700000 -A02H2 -3.517419 -1.131057 -3.174996 -A03H3 -2.580284 -2.282411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 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-3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773158 -1.737929 -0.925394 -A02H2 -5.059450 -1.948127 -1.499948 -A03H3 -5.430622 -1.779072 -0.050951 - - - IND DIPOLES NORM: 0.000052 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.772836 -1.738073 -0.926604 -A02H2 -5.047933 -1.950323 -1.486194 -A03H3 -5.447260 -1.774584 -0.045502 - - - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 -N F0009 5.30968270E-05 5.93532401E-04 3.66078723E-04 MATCH -A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 -N D0009 2.68396967E-03 -3.11718170E-04 5.17288640E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pol_3b.out.x b/tests/pol_3b.out.x deleted file mode 100644 index 9055a9b0..00000000 --- a/tests/pol_3b.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0066096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026556469 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0066087975 - - - REFERENCE ENERGY -0.0066095992 - COMPUTED ENERGY -0.0066087975 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 -N F0001 -1.45575123E-03 -2.46501210E-03 -7.42025708E-04 MATCH -A D0001 -3.61280285E-04 -5.74018595E-03 -2.41314432E-03 -N D0001 -3.61081984E-04 -5.74020792E-03 -2.41318129E-03 MATCH -A F0002 -2.47985110E-03 -2.76625217E-04 2.93434578E-03 -N F0002 -2.47985333E-03 -2.76624869E-04 2.93434637E-03 MATCH -A D0002 -4.64422722E-03 -5.75875738E-03 4.73237250E-03 -N D0002 -4.64345054E-03 -5.75846929E-03 4.73166713E-03 MATCH -A F0003 2.13414327E-03 2.37006923E-03 1.56559307E-03 -N F0003 2.13414403E-03 2.37006950E-03 1.56559232E-03 MATCH -A D0003 -1.63881939E-03 2.50869784E-04 1.57673288E-03 -N D0003 -1.63885146E-03 2.50760096E-04 1.57654097E-03 MATCH -A F0004 -2.00178014E-03 4.53942894E-03 1.14007646E-04 -N F0004 -2.00177878E-03 4.53943082E-03 1.14006527E-04 MATCH -A D0004 -3.55565903E-03 1.61970415E-03 -1.88170819E-03 -N D0004 -3.55563184E-03 1.61933381E-03 -1.88137834E-03 MATCH -A F0005 -4.99704727E-04 3.74167743E-03 -1.72265797E-03 -N F0005 -4.99702538E-04 3.74167764E-03 -1.72265695E-03 MATCH -A D0005 -3.19263028E-03 1.21581088E-02 -2.10570809E-03 -N D0005 -3.19206710E-03 1.21571550E-02 -2.10504913E-03 MATCH -A F0006 -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 -N F0006 -4.16116183E-04 -4.68911268E-03 -1.70980316E-03 MATCH -A D0006 1.05675359E-02 -3.32990520E-03 8.33260044E-03 -N D0006 1.05669925E-02 -3.32953831E-03 8.33214195E-03 MATCH -A F0007 7.82896414E-04 1.74412250E-04 -6.86114695E-04 -N F0007 7.82896583E-04 1.74412124E-04 -6.86114062E-04 MATCH -A D0007 -1.14716081E-03 -4.72869795E-04 -3.02866517E-03 -N D0007 -1.14705431E-03 -4.72843351E-04 -3.02850328E-03 MATCH -A F0008 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 -N F0008 3.88306465E-03 -3.98837285E-03 -1.19423803E-04 MATCH -A D0008 -5.02333301E-04 -2.51024130E-03 -1.44911464E-03 -N D0008 -5.01419376E-04 -2.51008196E-03 -1.44901462E-03 MATCH -A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 -N F0009 5.30968288E-05 5.93532402E-04 3.66078721E-04 MATCH -A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 -N D0009 2.68396967E-03 -3.11718173E-04 5.17288639E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/pol_3b.out.y b/tests/pol_3b.out.y deleted file mode 100644 index 9ebce8d9..00000000 --- a/tests/pol_3b.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol -special_terms elec pol -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.0066096 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026556469 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0066087975 - - - REFERENCE ENERGY -0.0066095992 - COMPUTED ENERGY -0.0066087975 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -1.45574869E-03 -2.46501149E-03 -7.42024607E-04 -N F0001 -1.45575123E-03 -2.46501210E-03 -7.42025708E-04 MATCH -A D0001 -3.61280285E-04 -5.74018595E-03 -2.41314432E-03 -N D0001 -3.61081984E-04 -5.74020792E-03 -2.41318129E-03 MATCH -A F0002 -2.47985110E-03 -2.76625217E-04 2.93434578E-03 -N F0002 -2.47985333E-03 -2.76624869E-04 2.93434637E-03 MATCH -A D0002 -4.64422722E-03 -5.75875738E-03 4.73237250E-03 -N D0002 -4.64345054E-03 -5.75846929E-03 4.73166713E-03 MATCH -A F0003 2.13414327E-03 2.37006923E-03 1.56559307E-03 -N F0003 2.13414403E-03 2.37006950E-03 1.56559232E-03 MATCH -A D0003 -1.63881939E-03 2.50869784E-04 1.57673288E-03 -N D0003 -1.63885146E-03 2.50760096E-04 1.57654097E-03 MATCH -A F0004 -2.00178014E-03 4.53942894E-03 1.14007646E-04 -N F0004 -2.00177878E-03 4.53943082E-03 1.14006527E-04 MATCH -A D0004 -3.55565903E-03 1.61970415E-03 -1.88170819E-03 -N D0004 -3.55563184E-03 1.61933381E-03 -1.88137834E-03 MATCH -A F0005 -4.99704727E-04 3.74167743E-03 -1.72265797E-03 -N F0005 -4.99702538E-04 3.74167764E-03 -1.72265695E-03 MATCH -A D0005 -3.19263028E-03 1.21581088E-02 -2.10570809E-03 -N D0005 -3.19206710E-03 1.21571550E-02 -2.10504913E-03 MATCH -A F0006 -4.16116227E-04 -4.68911218E-03 -1.70980532E-03 -N F0006 -4.16116183E-04 -4.68911268E-03 -1.70980316E-03 MATCH -A D0006 1.05675359E-02 -3.32990520E-03 8.33260044E-03 -N D0006 1.05669925E-02 -3.32953831E-03 8.33214195E-03 MATCH -A F0007 7.82896414E-04 1.74412250E-04 -6.86114695E-04 -N F0007 7.82896583E-04 1.74412124E-04 -6.86114062E-04 MATCH -A D0007 -1.14716081E-03 -4.72869795E-04 -3.02866517E-03 -N D0007 -1.14705431E-03 -4.72843351E-04 -3.02850328E-03 MATCH -A F0008 3.88306362E-03 -3.98837217E-03 -1.19422841E-04 -N F0008 3.88306465E-03 -3.98837285E-03 -1.19423803E-04 MATCH -A D0008 -5.02333301E-04 -2.51024130E-03 -1.44911464E-03 -N D0008 -5.01419376E-04 -2.51008196E-03 -1.44901462E-03 MATCH -A F0009 5.30975833E-05 5.93533209E-04 3.66078941E-04 -N F0009 5.30968288E-05 5.93532402E-04 3.66078721E-04 MATCH -A D0009 2.68412573E-03 -3.11738273E-04 5.17340260E-03 -N D0009 2.68396967E-03 -3.11718173E-04 5.17288639E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_0.out.x b/tests/polab_0.out.x deleted file mode 100644 index c47e0597..00000000 --- a/tests/polab_0.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00593399 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 3.055087 0.016296 0.026291 -A02H2 3.128382 -0.867017 -0.434733 -A03H3 2.768465 0.694848 -0.648669 -A04H4 2.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0009024700 - POLARIZATION ENERGY -0.0002808743 - DISPERSION ENERGY -0.0023579391 - EXCHANGE REPULSION ENERGY 0.0076703346 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0059339912 - - - REFERENCE ENERGY 0.0059339912 - COMPUTED ENERGY 0.0059339912 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.06342971E-02 -1.71174583E-03 6.73742220E-04 -N F0001 1.06306364E-02 -1.71165192E-03 6.73316054E-04 MATCH -A D0001 -5.58848241E-03 3.38516730E-03 2.05887595E-03 -N D0001 -5.58811879E-03 3.38533407E-03 2.05818121E-03 MATCH -A F0002 -1.06342971E-02 1.71174583E-03 -6.73742220E-04 -N F0002 -1.06306364E-02 1.71165192E-03 -6.73316054E-04 MATCH -A D0002 -4.11571005E-03 6.09738354E-03 4.85310291E-03 -N D0002 -4.11141156E-03 6.09604055E-03 4.85079026E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_0.out.y b/tests/polab_0.out.y deleted file mode 100644 index b3eda770..00000000 --- a/tests/polab_0.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00593399 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 3.055087 0.016296 0.026291 -A02H2 3.128382 -0.867017 -0.434733 -A03H3 2.768465 0.694848 -0.648669 -A04H4 2.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0009024700 - POLARIZATION ENERGY -0.0002808743 - DISPERSION ENERGY -0.0023579391 - EXCHANGE REPULSION ENERGY 0.0076703346 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0059339912 - - - REFERENCE ENERGY 0.0059339912 - COMPUTED ENERGY 0.0059339912 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.06342971E-02 -1.71174583E-03 6.73742220E-04 -N F0001 1.06306364E-02 -1.71165192E-03 6.73316054E-04 MATCH -A D0001 -5.58848241E-03 3.38516730E-03 2.05887595E-03 -N D0001 -5.58811879E-03 3.38533407E-03 2.05818121E-03 MATCH -A F0002 -1.06342971E-02 1.71174583E-03 -6.73742220E-04 -N F0002 -1.06306364E-02 1.71165192E-03 -6.73316054E-04 MATCH -A D0002 -4.11571005E-03 6.09738354E-03 4.85310291E-03 -N D0002 -4.11141156E-03 6.09604055E-03 4.85079026E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_1.out.x b/tests/polab_1.out.x deleted file mode 100644 index 8b3eb4dd..00000000 --- a/tests/polab_1.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00600162 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 3.055087 0.016296 0.026291 -A02H2 3.128382 -0.867017 -0.434733 -A03H3 2.768465 0.694848 -0.648669 -A04H4 2.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0009024700 - POLARIZATION ENERGY -0.0002132441 - DISPERSION ENERGY -0.0023579391 - EXCHANGE REPULSION ENERGY 0.0076703346 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0060016214 - - - REFERENCE ENERGY 0.0060016214 - COMPUTED ENERGY 0.0060016214 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.07820493E-02 -1.78230798E-03 6.75845679E-04 -N F0001 1.07783889E-02 -1.78221403E-03 6.75419505E-04 MATCH -A D0001 -5.89889277E-03 3.56174217E-03 2.17505045E-03 -N D0001 -5.89856987E-03 3.56190100E-03 2.17433074E-03 MATCH -A F0002 -1.07820493E-02 1.78230798E-03 -6.75845679E-04 -N F0002 -1.07783889E-02 1.78221403E-03 -6.75419505E-04 MATCH -A D0002 -4.20532911E-03 6.23505695E-03 5.00648639E-03 -N D0002 -4.20101644E-03 6.23369983E-03 5.00415887E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/polab_1.out.y b/tests/polab_1.out.y deleted file mode 100644 index 49cf7b58..00000000 --- a/tests/polab_1.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00600162 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 3.055087 0.016296 0.026291 -A02H2 3.128382 -0.867017 -0.434733 -A03H3 2.768465 0.694848 -0.648669 -A04H4 2.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0009024700 - POLARIZATION ENERGY -0.0002132441 - DISPERSION ENERGY -0.0023579391 - EXCHANGE REPULSION ENERGY 0.0076703346 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0060016214 - - - REFERENCE ENERGY 0.0060016214 - COMPUTED ENERGY 0.0060016214 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.07820493E-02 -1.78230798E-03 6.75845679E-04 -N F0001 1.07783889E-02 -1.78221403E-03 6.75419505E-04 MATCH -A D0001 -5.89889277E-03 3.56174217E-03 2.17505045E-03 -N D0001 -5.89856987E-03 3.56190100E-03 2.17433074E-03 MATCH -A F0002 -1.07820493E-02 1.78230798E-03 -6.75845679E-04 -N F0002 -1.07783889E-02 1.78221403E-03 -6.75419505E-04 MATCH -A D0002 -4.20532911E-03 6.23505695E-03 5.00648639E-03 -N D0002 -4.20101644E-03 6.23369983E-03 5.00415887E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/print.out.x b/tests/print.out.x deleted file mode 100644 index 2597c6b3..00000000 --- a/tests/print.out.x +++ /dev/null @@ -1,918 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00019229 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 2 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.002794 - IND DIPOLES NORM: 0.000032 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -TORQUE 5.39535334E-05 5.73560918E-04 -2.25934855E-04 - - GRADIENT ON FRAGMENT 2 (NH3_L) - -FORCE -7.18764173E-05 3.68300400E-05 4.84355165E-05 -TORQUE -5.39535334E-05 -1.15911614E-04 -1.22058589E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001922903 - - - REFERENCE ENERGY 0.0001922903 - COMPUTED ENERGY 0.0001922903 MATCH - - - COMPUTING NUMERICAL GRADIENT - - GEOMETRY (ANGSTROMS) - -A01O1 -0.027657 0.006545 -0.056739 -A02H2 0.575926 0.598938 0.353668 -A03H3 -0.154867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.025657 0.006545 -0.056739 -A02H2 0.577926 0.598938 0.353668 -A03H3 -0.152867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.005545 -0.056739 -A02H2 0.576926 0.597938 0.353668 -A03H3 -0.153867 -0.703819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.007545 -0.056739 -A02H2 0.576926 0.599938 0.353668 -A03H3 -0.153867 -0.701819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.057739 -A02H2 0.576926 0.598938 0.352668 -A03H3 -0.153867 -0.702819 0.545829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.055739 -A02H2 0.576926 0.598938 0.354668 -A03H3 -0.153867 -0.702819 0.547829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026590 0.006812 -0.056739 -A02H2 0.582886 0.593139 0.353668 -A03H3 -0.160887 -0.701245 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000292 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000207 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026721 0.006279 -0.056739 -A02H2 0.570908 0.604677 0.353668 -A03H3 -0.146831 -0.704322 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000288 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000202 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000045 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026178 0.006238 -0.056996 -A02H2 0.573943 0.600853 0.355269 -A03H3 -0.158479 -0.699858 0.549304 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000285 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000199 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000022 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.027133 0.006851 -0.056477 -A02H2 0.579895 0.597031 0.352032 -A03H3 -0.149276 -0.705767 0.544299 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000295 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000210 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000066 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026961 0.006000 -0.056656 -A02H2 0.576142 0.604015 0.346233 -A03H3 -0.148248 -0.699240 0.552935 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000292 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000037 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026349 0.007090 -0.056818 -A02H2 0.577652 0.593801 0.361067 -A03H3 -0.159470 -0.706327 0.540668 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000044 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054087 0.016296 0.026291 -A02H2 5.127382 -0.867017 -0.434733 -A03H3 4.767465 0.694848 -0.648669 -A04H4 4.336749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000022 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.056087 0.016296 0.026291 -A02H2 5.129382 -0.867017 -0.434733 -A03H3 4.769465 0.694848 -0.648669 -A04H4 4.338749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.015296 0.026291 -A02H2 5.128382 -0.868017 -0.434733 -A03H3 4.768465 0.693848 -0.648669 -A04H4 4.337749 -0.055247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.017296 0.026291 -A02H2 5.128382 -0.866017 -0.434733 -A03H3 4.768465 0.695848 -0.648669 -A04H4 4.337749 -0.053247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.025291 -A02H2 5.128382 -0.867017 -0.435733 -A03H3 4.768465 0.694848 -0.649669 -A04H4 4.337749 -0.054247 0.717104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.027291 -A02H2 5.128382 -0.867017 -0.433733 -A03H3 4.768465 0.694848 -0.647669 -A04H4 4.337749 -0.054247 0.719104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055248 0.015744 0.026291 -A02H2 5.119705 -0.868257 -0.434733 -A03H3 4.775425 0.697128 -0.648669 -A04H4 4.337240 -0.047622 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000013 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054922 0.016846 0.026291 -A02H2 5.137045 -0.865689 -0.434733 -A03H3 4.761528 0.692498 -0.648669 -A04H4 4.338325 -0.060867 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000026 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055337 0.016369 0.025715 -A02H2 5.124219 -0.868248 -0.433483 -A03H3 4.762246 0.693008 -0.648387 -A04H4 4.344666 -0.052201 0.724573 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054833 0.016220 0.026864 -A02H2 5.132556 -0.865782 -0.435940 -A03H3 4.774687 0.696688 -0.648885 -A04H4 4.330894 -0.056275 0.711564 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000036 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.130849 -0.862652 -0.442609 -A03H3 4.763899 0.699502 -0.641987 -A04H4 4.339847 -0.063266 0.719298 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000029 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.125876 -0.871302 -0.426827 -A03H3 4.773029 0.690117 -0.655298 -A04H4 4.335692 -0.045231 0.716827 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/print.out.y b/tests/print.out.y deleted file mode 100644 index 742969a5..00000000 --- a/tests/print.out.y +++ /dev/null @@ -1,918 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00019229 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 2 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.002792 - IND DIPOLES NORM: 0.000030 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (H2O_L) - -FORCE 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -TORQUE 5.39535334E-05 5.73560918E-04 -2.25934855E-04 - - GRADIENT ON FRAGMENT 2 (NH3_L) - -FORCE -7.18764173E-05 3.68300400E-05 4.84355165E-05 -TORQUE -5.39535334E-05 -1.15911614E-04 -1.22058589E-04 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001922903 - - - REFERENCE ENERGY 0.0001922903 - COMPUTED ENERGY 0.0001922903 MATCH - - - COMPUTING NUMERICAL GRADIENT - - GEOMETRY (ANGSTROMS) - -A01O1 -0.027657 0.006545 -0.056739 -A02H2 0.575926 0.598938 0.353668 -A03H3 -0.154867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.025657 0.006545 -0.056739 -A02H2 0.577926 0.598938 0.353668 -A03H3 -0.152867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.005545 -0.056739 -A02H2 0.576926 0.597938 0.353668 -A03H3 -0.153867 -0.703819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.007545 -0.056739 -A02H2 0.576926 0.599938 0.353668 -A03H3 -0.153867 -0.701819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.057739 -A02H2 0.576926 0.598938 0.352668 -A03H3 -0.153867 -0.702819 0.545829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.055739 -A02H2 0.576926 0.598938 0.354668 -A03H3 -0.153867 -0.702819 0.547829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026590 0.006812 -0.056739 -A02H2 0.582886 0.593139 0.353668 -A03H3 -0.160887 -0.701245 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000292 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000207 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026721 0.006279 -0.056739 -A02H2 0.570908 0.604677 0.353668 -A03H3 -0.146831 -0.704322 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000288 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000202 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000045 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026178 0.006238 -0.056996 -A02H2 0.573943 0.600853 0.355269 -A03H3 -0.158479 -0.699858 0.549304 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000285 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000199 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000022 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.027133 0.006851 -0.056477 -A02H2 0.579895 0.597031 0.352032 -A03H3 -0.149276 -0.705767 0.544299 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000295 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000210 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000066 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026961 0.006000 -0.056656 -A02H2 0.576142 0.604015 0.346233 -A03H3 -0.148248 -0.699240 0.552935 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000292 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000037 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026349 0.007090 -0.056818 -A02H2 0.577652 0.593801 0.361067 -A03H3 -0.159470 -0.706327 0.540668 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000044 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054087 0.016296 0.026291 -A02H2 5.127382 -0.867017 -0.434733 -A03H3 4.767465 0.694848 -0.648669 -A04H4 4.336749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000022 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.056087 0.016296 0.026291 -A02H2 5.129382 -0.867017 -0.434733 -A03H3 4.769465 0.694848 -0.648669 -A04H4 4.338749 -0.054247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000003 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.015296 0.026291 -A02H2 5.128382 -0.868017 -0.434733 -A03H3 4.768465 0.693848 -0.648669 -A04H4 4.337749 -0.055247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.017296 0.026291 -A02H2 5.128382 -0.866017 -0.434733 -A03H3 4.768465 0.695848 -0.648669 -A04H4 4.337749 -0.053247 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.025291 -A02H2 5.128382 -0.867017 -0.435733 -A03H3 4.768465 0.694848 -0.649669 -A04H4 4.337749 -0.054247 0.717104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.027291 -A02H2 5.128382 -0.867017 -0.433733 -A03H3 4.768465 0.694848 -0.647669 -A04H4 4.337749 -0.054247 0.719104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000290 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000205 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000002 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055248 0.015744 0.026291 -A02H2 5.119705 -0.868257 -0.434733 -A03H3 4.775425 0.697128 -0.648669 -A04H4 4.337240 -0.047622 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000013 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054922 0.016846 0.026291 -A02H2 5.137045 -0.865689 -0.434733 -A03H3 4.761528 0.692498 -0.648669 -A04H4 4.338325 -0.060867 0.718104 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000026 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055337 0.016369 0.025715 -A02H2 5.124219 -0.868248 -0.433483 -A03H3 4.762246 0.693008 -0.648387 -A04H4 4.344666 -0.052201 0.724573 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000014 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000204 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000023 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.054833 0.016220 0.026864 -A02H2 5.132556 -0.865782 -0.435940 -A03H3 4.774687 0.696688 -0.648885 -A04H4 4.330894 -0.056275 0.711564 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000036 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.130849 -0.862652 -0.442609 -A03H3 4.763899 0.699502 -0.641987 -A04H4 4.339847 -0.063266 0.719298 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000289 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000203 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000029 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.125876 -0.871302 -0.426827 -A03H3 4.773029 0.690117 -0.655298 -A04H4 4.335692 -0.045231 0.716827 - - - In compute_two_body_range() - EFP ENERGY COMPONENTS - ELECTROSTATIC ENERGY 0.000291 - AI ELECTROSTATIC ENERGY 0.000000 - CHARGE PENETRATION ENERGY 0.000000 - POINT CHARGES ENERGY 0.000000 - POLARIZATION ENERGY 0.000000 - EXC STATE POLARIZATION ENERGY 0.000000 - AI POLARIZATION ENERGY 0.000000 - DISPERSION ENERGY -0.000099 - AI DISPERSION ENERGY 0.000000 - EXCHANGE-REPULSION ENERGY 0.000013 - COULOMB MM ENERGY 0.000000 - LENNARD-JONES MM ENERGY 0.000000 - SUM ENERGY 0.000206 - TOTAL ENERGY 0.000000 - - IND DIPOLES NORM: 0.000035 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:17 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1a.out.x b/tests/qm_1a.out.x deleted file mode 100644 index 7f951c3b..00000000 --- a/tests/qm_1a.out.x +++ /dev/null @@ -1,153 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.0787829 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -1.565519 4.752548 1.404744 -A02H2 -2.499487 4.698144 1.312989 -A03H3 -1.247751 3.867874 1.411721 -A01C -0.475118 0.061730 -1.170498 -A02C 0.205348 -0.748720 -2.060650 -A03C 1.087318 -1.704362 -1.590451 -A04C -0.283209 -0.091973 0.190301 -A05C 0.587641 -1.057555 0.660905 -A06C 1.278165 -1.858962 -0.229627 -A07H -1.152865 0.809827 -1.535995 -A08H 0.048541 -0.636275 -3.116752 -A09H 1.623586 -2.326516 -2.281776 -A10H -0.810112 0.538384 0.881403 -A11H 0.726537 -1.186277 1.717651 -A12H 1.962576 -2.601019 0.135714 -A01N1 -3.500000 -1.948921 -0.662820 -A02H2 -2.732448 -2.549328 -0.442521 -A03H3 -3.423526 -1.689001 -1.624459 -A04H4 -4.344026 -2.471377 -0.549612 -Q0001 3.200000 1.800000 -2.300000 -Q0002 -2.900000 -6.200000 -2.500000 -Q0003 5.000000 4.300000 0.200000 -Q0004 4.900000 0.000000 4.700000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003915990 - POLARIZATION ENERGY -0.0877125739 - DISPERSION ENERGY -0.0027158425 - EXCHANGE REPULSION ENERGY 0.0012788542 - POINT CHARGES ENERGY 0.0108908032 - CHARGE PENETRATION ENERGY -0.0001318970 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0787822550 - - - REFERENCE ENERGY -0.0787829370 - COMPUTED ENERGY -0.0787822550 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 -N Q0001 7.52090756E-04 2.17658321E-03 -4.26362499E-04 MATCH -A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 -N Q0002 -9.12625459E-03 -3.06257708E-02 -1.13167729E-02 MATCH -A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 -N Q0003 1.32839927E-04 -2.88458737E-04 5.74449121E-04 MATCH -A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 -N Q0004 -9.69155465E-04 -1.42554768E-04 -2.19912118E-04 MATCH -A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 -N F0001 -2.65157717E-04 2.74078020E-04 -3.94292738E-04 MATCH -A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 -N D0001 2.33040691E-02 5.61404970E-03 2.25433381E-02 MATCH -A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 -N F0002 1.02500734E-02 1.08074728E-02 3.97578239E-03 MATCH -A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 -N D0002 -1.38774301E-03 7.01512363E-03 3.65489438E-04 MATCH -A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 -N F0003 -7.74436876E-04 1.77986513E-02 7.80710887E-03 MATCH -A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 -N D0003 5.21460217E-03 -2.58966223E-03 5.09845642E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1a.out.y b/tests/qm_1a.out.y deleted file mode 100644 index 86fb102e..00000000 --- a/tests/qm_1a.out.y +++ /dev/null @@ -1,153 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.0787829 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -1.565519 4.752548 1.404744 -A02H2 -2.499487 4.698144 1.312989 -A03H3 -1.247751 3.867874 1.411721 -A01C -0.475118 0.061730 -1.170498 -A02C 0.205348 -0.748720 -2.060650 -A03C 1.087318 -1.704362 -1.590451 -A04C -0.283209 -0.091973 0.190301 -A05C 0.587641 -1.057555 0.660905 -A06C 1.278165 -1.858962 -0.229627 -A07H -1.152865 0.809827 -1.535995 -A08H 0.048541 -0.636275 -3.116752 -A09H 1.623586 -2.326516 -2.281776 -A10H -0.810112 0.538384 0.881403 -A11H 0.726537 -1.186277 1.717651 -A12H 1.962576 -2.601019 0.135714 -A01N1 -3.500000 -1.948921 -0.662820 -A02H2 -2.732448 -2.549328 -0.442521 -A03H3 -3.423526 -1.689001 -1.624459 -A04H4 -4.344026 -2.471377 -0.549612 -Q0001 3.200000 1.800000 -2.300000 -Q0002 -2.900000 -6.200000 -2.500000 -Q0003 5.000000 4.300000 0.200000 -Q0004 4.900000 0.000000 4.700000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003915990 - POLARIZATION ENERGY -0.0877125739 - DISPERSION ENERGY -0.0027158425 - EXCHANGE REPULSION ENERGY 0.0012788542 - POINT CHARGES ENERGY 0.0108908032 - CHARGE PENETRATION ENERGY -0.0001318970 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0787822550 - - - REFERENCE ENERGY -0.0787829370 - COMPUTED ENERGY -0.0787822550 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 -N Q0001 7.52090795E-04 2.17658308E-03 -4.26362417E-04 MATCH -A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 -N Q0002 -9.12625458E-03 -3.06257715E-02 -1.13167729E-02 MATCH -A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 -N Q0003 1.32839893E-04 -2.88458830E-04 5.74449106E-04 MATCH -A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 -N Q0004 -9.69155631E-04 -1.42554782E-04 -2.19912108E-04 MATCH -A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 -N F0001 -2.65157756E-04 2.74078025E-04 -3.94292704E-04 MATCH -A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 -N D0001 2.33040691E-02 5.61404970E-03 2.25433381E-02 MATCH -A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 -N F0002 1.02500735E-02 1.08074730E-02 3.97578249E-03 MATCH -A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 -N D0002 -1.38774302E-03 7.01512362E-03 3.65489428E-04 MATCH -A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 -N F0003 -7.74436967E-04 1.77986512E-02 7.80710877E-03 MATCH -A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 -N D0003 5.21460217E-03 -2.58966221E-03 5.09845733E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:18 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1b.out.x b/tests/qm_1b.out.x deleted file mode 100644 index eee40294..00000000 --- a/tests/qm_1b.out.x +++ /dev/null @@ -1,153 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.0787829 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -1.565519 4.752548 1.404744 -A02H2 -2.499487 4.698144 1.312989 -A03H3 -1.247751 3.867874 1.411721 -A01C -0.475118 0.061730 -1.170498 -A02C 0.205348 -0.748720 -2.060650 -A03C 1.087318 -1.704362 -1.590451 -A04C -0.283209 -0.091973 0.190301 -A05C 0.587641 -1.057555 0.660905 -A06C 1.278165 -1.858962 -0.229627 -A07H -1.152865 0.809827 -1.535995 -A08H 0.048541 -0.636275 -3.116752 -A09H 1.623586 -2.326516 -2.281776 -A10H -0.810112 0.538384 0.881403 -A11H 0.726537 -1.186277 1.717651 -A12H 1.962576 -2.601019 0.135714 -A01N1 -3.500000 -1.948921 -0.662820 -A02H2 -2.732448 -2.549328 -0.442521 -A03H3 -3.423526 -1.689001 -1.624459 -A04H4 -4.344026 -2.471377 -0.549612 -Q0001 3.200000 1.800000 -2.300000 -Q0002 -2.900000 -6.200000 -2.500000 -Q0003 5.000000 4.300000 0.200000 -Q0004 4.900000 0.000000 4.700000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003915990 - POLARIZATION ENERGY -0.0877125739 - DISPERSION ENERGY -0.0027158425 - EXCHANGE REPULSION ENERGY 0.0012788542 - POINT CHARGES ENERGY 0.0108908032 - CHARGE PENETRATION ENERGY -0.0001318970 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0787822550 - - - REFERENCE ENERGY -0.0787829370 - COMPUTED ENERGY -0.0787822550 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 -N Q0001 7.52090779E-04 2.17658306E-03 -4.26362415E-04 MATCH -A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 -N Q0002 -9.12625457E-03 -3.06257715E-02 -1.13167729E-02 MATCH -A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 -N Q0003 1.32839887E-04 -2.88458851E-04 5.74449097E-04 MATCH -A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 -N Q0004 -9.69155637E-04 -1.42554787E-04 -2.19912119E-04 MATCH -A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 -N F0001 -2.65157757E-04 2.74078027E-04 -3.94292704E-04 MATCH -A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 -N D0001 2.33040691E-02 5.61404971E-03 2.25433381E-02 MATCH -A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 -N F0002 1.02500735E-02 1.08074730E-02 3.97578253E-03 MATCH -A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 -N D0002 -1.38774302E-03 7.01512362E-03 3.65489422E-04 MATCH -A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 -N F0003 -7.74436972E-04 1.77986512E-02 7.80710876E-03 MATCH -A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 -N D0003 5.21460217E-03 -2.58966221E-03 5.09845732E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_1b.out.y b/tests/qm_1b.out.y deleted file mode 100644 index fb427ab2..00000000 --- a/tests/qm_1b.out.y +++ /dev/null @@ -1,153 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.0787829 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -1.565519 4.752548 1.404744 -A02H2 -2.499487 4.698144 1.312989 -A03H3 -1.247751 3.867874 1.411721 -A01C -0.475118 0.061730 -1.170498 -A02C 0.205348 -0.748720 -2.060650 -A03C 1.087318 -1.704362 -1.590451 -A04C -0.283209 -0.091973 0.190301 -A05C 0.587641 -1.057555 0.660905 -A06C 1.278165 -1.858962 -0.229627 -A07H -1.152865 0.809827 -1.535995 -A08H 0.048541 -0.636275 -3.116752 -A09H 1.623586 -2.326516 -2.281776 -A10H -0.810112 0.538384 0.881403 -A11H 0.726537 -1.186277 1.717651 -A12H 1.962576 -2.601019 0.135714 -A01N1 -3.500000 -1.948921 -0.662820 -A02H2 -2.732448 -2.549328 -0.442521 -A03H3 -3.423526 -1.689001 -1.624459 -A04H4 -4.344026 -2.471377 -0.549612 -Q0001 3.200000 1.800000 -2.300000 -Q0002 -2.900000 -6.200000 -2.500000 -Q0003 5.000000 4.300000 0.200000 -Q0004 4.900000 0.000000 4.700000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003915990 - POLARIZATION ENERGY -0.0877125739 - DISPERSION ENERGY -0.0027158425 - EXCHANGE REPULSION ENERGY 0.0012788542 - POINT CHARGES ENERGY 0.0108908032 - CHARGE PENETRATION ENERGY -0.0001318970 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0787822550 - - - REFERENCE ENERGY -0.0787829370 - COMPUTED ENERGY -0.0787822550 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 7.52090709E-04 2.17658292E-03 -4.26362517E-04 -N Q0001 7.52090779E-04 2.17658306E-03 -4.26362415E-04 MATCH -A Q0002 -9.12625429E-03 -3.06257668E-02 -1.13167737E-02 -N Q0002 -9.12625457E-03 -3.06257715E-02 -1.13167729E-02 MATCH -A Q0003 1.32839858E-04 -2.88458920E-04 5.74449114E-04 -N Q0003 1.32839887E-04 -2.88458851E-04 5.74449097E-04 MATCH -A Q0004 -9.69155630E-04 -1.42554797E-04 -2.19912158E-04 -N Q0004 -9.69155637E-04 -1.42554787E-04 -2.19912119E-04 MATCH -A F0001 -2.65157710E-04 2.74078126E-04 -3.94292711E-04 -N F0001 -2.65157757E-04 2.74078027E-04 -3.94292704E-04 MATCH -A D0001 2.33043809E-02 5.61409865E-03 2.25436354E-02 -N D0001 2.33040691E-02 5.61404971E-03 2.25433381E-02 MATCH -A F0002 1.02507606E-02 1.08080863E-02 3.97584631E-03 -N F0002 1.02500735E-02 1.08074730E-02 3.97578253E-03 MATCH -A D0002 -1.39104674E-03 7.01763319E-03 3.65599288E-04 -N D0002 -1.38774302E-03 7.01512362E-03 3.65489422E-04 MATCH -A F0003 -7.75123553E-04 1.77980332E-02 7.80704564E-03 -N F0003 -7.74436972E-04 1.77986512E-02 7.80710876E-03 MATCH -A D0003 5.21463501E-03 -2.59025467E-03 5.10208673E-04 -N D0003 5.21460217E-03 -2.58966221E-03 5.09845732E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:18 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/qm_2a.out.x b/tests/qm_2a.out.x deleted file mode 100644 index 289b3dca..00000000 --- a/tests/qm_2a.out.x +++ /dev/null @@ -1,214 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:47 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.231426 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.286201 -1.298316 -0.586121 -A02O2 -0.225087 -0.708194 0.573327 -A03H3 -0.017874 -2.336650 -0.679029 -A04H4 1.363696 -1.263095 -0.517023 -A05H5 -0.017951 -0.762456 -1.480309 -A06H6 -1.163319 -0.716973 0.556084 -A01C -3.955071 10.850817 0.427287 -A02S -5.149255 11.900152 -0.392503 -A03C -4.355679 13.473853 -0.087647 -A04O -6.357450 11.876272 0.425821 -A05H -4.328817 9.838873 0.368304 -A06H -3.865511 11.146305 1.463838 -A07H -3.000581 10.916430 -0.078580 -A08H -5.000775 14.238566 -0.495402 -A09H -3.395686 13.503411 -0.586441 -A10H -4.243587 13.621823 0.977863 -A01C 1.174165 -2.671946 3.947010 -A02S -0.043528 -2.656000 5.257049 -A03C 0.298666 -4.272826 5.941163 -A04O -1.350482 -2.742990 4.613415 -A05H 1.057797 -1.750762 3.394673 -A06H 0.991190 -3.514159 3.293582 -A07H 2.168750 -2.718974 4.371093 -A08H -0.410709 -4.435967 6.739517 -A09H 1.305283 -4.297845 6.337841 -A10H 0.164931 -5.025007 5.175585 -A01C -4.343244 -2.827321 -5.566161 -A02C -4.940346 -4.085000 -4.977649 -A03C -6.430279 -4.070514 -4.723641 -A04O -4.274556 -5.033660 -4.728216 -A05H -3.280173 -2.951850 -5.704019 -A06H -4.531079 -1.984361 -4.909779 -A07H -4.812103 -2.603756 -6.518486 -A08H -6.743580 -5.014880 -4.305733 -A09H -6.963400 -3.885113 -5.649987 -A10H -6.683066 -3.266323 -4.040926 -A01C -8.781276 -5.566998 1.522593 -A02H -7.812187 -5.625632 1.978703 -A03H -9.420778 -6.362040 1.853424 -A04CL -8.577883 -5.713750 -0.224098 -A05CL -9.519281 -4.034391 1.991961 -A01C 5.774036 -1.823759 10.229939 -A02C 7.043582 -1.914332 11.045219 -A03C 7.660843 -3.287079 11.183742 -A04O 7.529997 -0.958207 11.549872 -A05H 5.426108 -0.802665 10.199176 -A06H 5.008320 -2.458607 10.662776 -A07H 5.954060 -2.179635 9.221140 -A08H 8.557188 -3.231061 11.782122 -A09H 7.898856 -3.688068 10.204320 -A10H 6.953897 -3.967453 11.646390 -A01C -9.428931 -8.362507 -9.294338 -A02C -8.904989 -6.986027 -8.954605 -A03C -9.803043 -5.818666 -9.294309 -A04O -7.844602 -6.830088 -8.447937 -A05H -8.708610 -9.113548 -9.008494 -A06H -9.627933 -8.432224 -10.358405 -A07H -10.367093 -8.540488 -8.779645 -A08H -9.329388 -4.892041 -9.008568 -A09H -10.752762 -5.918370 -8.779718 -A10H -10.013589 -5.809124 -10.358407 -Q0001 4.000000 5.000000 5.000000 -Q0002 8.000000 5.000000 6.000000 -Q0003 5.000000 8.000000 5.000000 -Q0004 8.000000 9.000000 8.000000 -Q0005 5.000000 8.000000 8.000000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014297643 - POLARIZATION ENERGY -0.2099351700 - DISPERSION ENERGY -0.0017442579 - EXCHANGE REPULSION ENERGY 0.0002267699 - POINT CHARGES ENERGY -0.0185437591 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2314261814 - - - REFERENCE ENERGY -0.2314262632 - COMPUTED ENERGY -0.2314261814 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 -N Q0001 4.41384484E-03 1.18628593E-02 -1.85386303E-03 MATCH -A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 -N Q0002 8.87721892E-03 1.14474482E-02 -8.04744167E-03 MATCH -A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 -N Q0003 3.42872838E-04 1.04821686E-03 -2.34444348E-04 MATCH -A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 -N Q0004 6.87598453E-04 1.75483527E-03 -1.47885937E-04 MATCH -A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 -N Q0005 2.35221447E-04 2.33920154E-03 6.33730724E-05 MATCH -A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 -N F0001 -5.14891022E-03 -5.55393058E-03 -3.95228049E-03 MATCH -A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 -N D0001 1.03133234E-03 1.16142474E-02 1.29837198E-02 MATCH -A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 -N F0002 -1.79148538E-03 -1.19432240E-04 5.69625108E-05 MATCH -A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 -N D0002 -2.44552751E-02 -4.11844472E-03 -2.80813684E-02 MATCH -A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 -N F0003 -7.67172494E-03 -7.26785593E-03 -7.90336162E-04 MATCH -A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 -N D0003 6.09303067E-02 -1.28650615E-02 -3.93125512E-02 MATCH -A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 -N F0004 -2.55510238E-04 -3.35163576E-04 -2.74978171E-04 MATCH -A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 -N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH -A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 -N F0005 -5.26119428E-04 -7.74715577E-05 -1.55665833E-04 MATCH -A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 -N D0005 9.60795509E-03 6.01900675E-03 -3.00535944E-03 MATCH -A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 -N F0006 1.04910670E-03 -1.39946110E-02 1.61488529E-02 MATCH -A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 -N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH -A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 -N F0007 -2.12113394E-04 -1.10409685E-03 -8.12292452E-04 MATCH -A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 -N D0007 -8.15389143E-03 5.39674620E-03 8.92786321E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:49 2025 -TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/qm_2a.out.y b/tests/qm_2a.out.y deleted file mode 100644 index 7e5e3b6a..00000000 --- a/tests/qm_2a.out.y +++ /dev/null @@ -1,214 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:18 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.231426 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.286201 -1.298316 -0.586121 -A02O2 -0.225087 -0.708194 0.573327 -A03H3 -0.017874 -2.336650 -0.679029 -A04H4 1.363696 -1.263095 -0.517023 -A05H5 -0.017951 -0.762456 -1.480309 -A06H6 -1.163319 -0.716973 0.556084 -A01C -3.955071 10.850817 0.427287 -A02S -5.149255 11.900152 -0.392503 -A03C -4.355679 13.473853 -0.087647 -A04O -6.357450 11.876272 0.425821 -A05H -4.328817 9.838873 0.368304 -A06H -3.865511 11.146305 1.463838 -A07H -3.000581 10.916430 -0.078580 -A08H -5.000775 14.238566 -0.495402 -A09H -3.395686 13.503411 -0.586441 -A10H -4.243587 13.621823 0.977863 -A01C 1.174165 -2.671946 3.947010 -A02S -0.043528 -2.656000 5.257049 -A03C 0.298666 -4.272826 5.941163 -A04O -1.350482 -2.742990 4.613415 -A05H 1.057797 -1.750762 3.394673 -A06H 0.991190 -3.514159 3.293582 -A07H 2.168750 -2.718974 4.371093 -A08H -0.410709 -4.435967 6.739517 -A09H 1.305283 -4.297845 6.337841 -A10H 0.164931 -5.025007 5.175585 -A01C -4.343244 -2.827321 -5.566161 -A02C -4.940346 -4.085000 -4.977649 -A03C -6.430279 -4.070514 -4.723641 -A04O -4.274556 -5.033660 -4.728216 -A05H -3.280173 -2.951850 -5.704019 -A06H -4.531079 -1.984361 -4.909779 -A07H -4.812103 -2.603756 -6.518486 -A08H -6.743580 -5.014880 -4.305733 -A09H -6.963400 -3.885113 -5.649987 -A10H -6.683066 -3.266323 -4.040926 -A01C -8.781276 -5.566998 1.522593 -A02H -7.812187 -5.625632 1.978703 -A03H -9.420778 -6.362040 1.853424 -A04CL -8.577883 -5.713750 -0.224098 -A05CL -9.519281 -4.034391 1.991961 -A01C 5.774036 -1.823759 10.229939 -A02C 7.043582 -1.914332 11.045219 -A03C 7.660843 -3.287079 11.183742 -A04O 7.529997 -0.958207 11.549872 -A05H 5.426108 -0.802665 10.199176 -A06H 5.008320 -2.458607 10.662776 -A07H 5.954060 -2.179635 9.221140 -A08H 8.557188 -3.231061 11.782122 -A09H 7.898856 -3.688068 10.204320 -A10H 6.953897 -3.967453 11.646390 -A01C -9.428931 -8.362507 -9.294338 -A02C -8.904989 -6.986027 -8.954605 -A03C -9.803043 -5.818666 -9.294309 -A04O -7.844602 -6.830088 -8.447937 -A05H -8.708610 -9.113548 -9.008494 -A06H -9.627933 -8.432224 -10.358405 -A07H -10.367093 -8.540488 -8.779645 -A08H -9.329388 -4.892041 -9.008568 -A09H -10.752762 -5.918370 -8.779718 -A10H -10.013589 -5.809124 -10.358407 -Q0001 4.000000 5.000000 5.000000 -Q0002 8.000000 5.000000 6.000000 -Q0003 5.000000 8.000000 5.000000 -Q0004 8.000000 9.000000 8.000000 -Q0005 5.000000 8.000000 8.000000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014297643 - POLARIZATION ENERGY -0.2099351700 - DISPERSION ENERGY -0.0017442579 - EXCHANGE REPULSION ENERGY 0.0002267699 - POINT CHARGES ENERGY -0.0185437591 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2314261814 - - - REFERENCE ENERGY -0.2314262632 - COMPUTED ENERGY -0.2314261814 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 -N Q0001 4.41384473E-03 1.18628593E-02 -1.85386303E-03 MATCH -A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 -N Q0002 8.87721891E-03 1.14474485E-02 -8.04744187E-03 MATCH -A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 -N Q0003 3.42872894E-04 1.04821683E-03 -2.34444590E-04 MATCH -A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 -N Q0004 6.87598492E-04 1.75483529E-03 -1.47886064E-04 MATCH -A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 -N Q0005 2.35221439E-04 2.33920156E-03 6.33730681E-05 MATCH -A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 -N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228061E-03 MATCH -A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 -N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH -A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 -N F0002 -1.79148542E-03 -1.19432267E-04 5.69625295E-05 MATCH -A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 -N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH -A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 -N F0003 -7.67172487E-03 -7.26785573E-03 -7.90335958E-04 MATCH -A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 -N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH -A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 -N F0004 -2.55510179E-04 -3.35163589E-04 -2.74978169E-04 MATCH -A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 -N D0004 -2.14970313E-02 -1.04609399E-02 -1.47442782E-02 MATCH -A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 -N F0005 -5.26119440E-04 -7.74715396E-05 -1.55665829E-04 MATCH -A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 -N D0005 9.60795511E-03 6.01900673E-03 -3.00535945E-03 MATCH -A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 -N F0006 1.04910719E-03 -1.39946111E-02 1.61488530E-02 MATCH -A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 -N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH -A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 -N F0007 -2.12113416E-04 -1.10409692E-03 -8.12292585E-04 MATCH -A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 -N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:24 2025 -TOTAL RUN TIME IS 6 SECONDS diff --git a/tests/qm_2b.out.x b/tests/qm_2b.out.x deleted file mode 100644 index 30627a1d..00000000 --- a/tests/qm_2b.out.x +++ /dev/null @@ -1,214 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:49 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.231426 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.286201 -1.298316 -0.586121 -A02O2 -0.225087 -0.708194 0.573327 -A03H3 -0.017874 -2.336650 -0.679029 -A04H4 1.363696 -1.263095 -0.517023 -A05H5 -0.017951 -0.762456 -1.480309 -A06H6 -1.163319 -0.716973 0.556084 -A01C -3.955071 10.850817 0.427287 -A02S -5.149255 11.900152 -0.392503 -A03C -4.355679 13.473853 -0.087647 -A04O -6.357450 11.876272 0.425821 -A05H -4.328817 9.838873 0.368304 -A06H -3.865511 11.146305 1.463838 -A07H -3.000581 10.916430 -0.078580 -A08H -5.000775 14.238566 -0.495402 -A09H -3.395686 13.503411 -0.586441 -A10H -4.243587 13.621823 0.977863 -A01C 1.174165 -2.671946 3.947010 -A02S -0.043528 -2.656000 5.257049 -A03C 0.298666 -4.272826 5.941163 -A04O -1.350482 -2.742990 4.613415 -A05H 1.057797 -1.750762 3.394673 -A06H 0.991190 -3.514159 3.293582 -A07H 2.168750 -2.718974 4.371093 -A08H -0.410709 -4.435967 6.739517 -A09H 1.305283 -4.297845 6.337841 -A10H 0.164931 -5.025007 5.175585 -A01C -4.343244 -2.827321 -5.566161 -A02C -4.940346 -4.085000 -4.977649 -A03C -6.430279 -4.070514 -4.723641 -A04O -4.274556 -5.033660 -4.728216 -A05H -3.280173 -2.951850 -5.704019 -A06H -4.531079 -1.984361 -4.909779 -A07H -4.812103 -2.603756 -6.518486 -A08H -6.743580 -5.014880 -4.305733 -A09H -6.963400 -3.885113 -5.649987 -A10H -6.683066 -3.266323 -4.040926 -A01C -8.781276 -5.566998 1.522593 -A02H -7.812187 -5.625632 1.978703 -A03H -9.420778 -6.362040 1.853424 -A04CL -8.577883 -5.713750 -0.224098 -A05CL -9.519281 -4.034391 1.991961 -A01C 5.774036 -1.823759 10.229939 -A02C 7.043582 -1.914332 11.045219 -A03C 7.660843 -3.287079 11.183742 -A04O 7.529997 -0.958207 11.549872 -A05H 5.426108 -0.802665 10.199176 -A06H 5.008320 -2.458607 10.662776 -A07H 5.954060 -2.179635 9.221140 -A08H 8.557188 -3.231061 11.782122 -A09H 7.898856 -3.688068 10.204320 -A10H 6.953897 -3.967453 11.646390 -A01C -9.428931 -8.362507 -9.294338 -A02C -8.904989 -6.986027 -8.954605 -A03C -9.803043 -5.818666 -9.294309 -A04O -7.844602 -6.830088 -8.447937 -A05H -8.708610 -9.113548 -9.008494 -A06H -9.627933 -8.432224 -10.358405 -A07H -10.367093 -8.540488 -8.779645 -A08H -9.329388 -4.892041 -9.008568 -A09H -10.752762 -5.918370 -8.779718 -A10H -10.013589 -5.809124 -10.358407 -Q0001 4.000000 5.000000 5.000000 -Q0002 8.000000 5.000000 6.000000 -Q0003 5.000000 8.000000 5.000000 -Q0004 8.000000 9.000000 8.000000 -Q0005 5.000000 8.000000 8.000000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014297643 - POLARIZATION ENERGY -0.2099351700 - DISPERSION ENERGY -0.0017442579 - EXCHANGE REPULSION ENERGY 0.0002267699 - POINT CHARGES ENERGY -0.0185437591 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2314261814 - - - REFERENCE ENERGY -0.2314262632 - COMPUTED ENERGY -0.2314261814 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 -N Q0001 4.41384470E-03 1.18628593E-02 -1.85386304E-03 MATCH -A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 -N Q0002 8.87721889E-03 1.14474484E-02 -8.04744190E-03 MATCH -A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 -N Q0003 3.42872778E-04 1.04821685E-03 -2.34444529E-04 MATCH -A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 -N Q0004 6.87598450E-04 1.75483529E-03 -1.47885939E-04 MATCH -A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 -N Q0005 2.35221435E-04 2.33920156E-03 6.33730657E-05 MATCH -A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 -N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228056E-03 MATCH -A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 -N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH -A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 -N F0002 -1.79148539E-03 -1.19432269E-04 5.69625002E-05 MATCH -A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 -N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH -A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 -N F0003 -7.67172485E-03 -7.26785572E-03 -7.90335920E-04 MATCH -A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 -N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH -A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 -N F0004 -2.55510087E-04 -3.35163596E-04 -2.74978180E-04 MATCH -A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 -N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH -A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 -N F0005 -5.26119423E-04 -7.74715296E-05 -1.55665838E-04 MATCH -A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 -N D0005 9.60795511E-03 6.01900676E-03 -3.00535944E-03 MATCH -A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 -N F0006 1.04910722E-03 -1.39946111E-02 1.61488530E-02 MATCH -A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 -N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH -A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 -N F0007 -2.12113423E-04 -1.10409691E-03 -8.12292586E-04 MATCH -A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 -N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 2 SECONDS diff --git a/tests/qm_2b.out.y b/tests/qm_2b.out.y deleted file mode 100644 index 13b86653..00000000 --- a/tests/qm_2b.out.y +++ /dev/null @@ -1,214 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:24 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.231426 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.286201 -1.298316 -0.586121 -A02O2 -0.225087 -0.708194 0.573327 -A03H3 -0.017874 -2.336650 -0.679029 -A04H4 1.363696 -1.263095 -0.517023 -A05H5 -0.017951 -0.762456 -1.480309 -A06H6 -1.163319 -0.716973 0.556084 -A01C -3.955071 10.850817 0.427287 -A02S -5.149255 11.900152 -0.392503 -A03C -4.355679 13.473853 -0.087647 -A04O -6.357450 11.876272 0.425821 -A05H -4.328817 9.838873 0.368304 -A06H -3.865511 11.146305 1.463838 -A07H -3.000581 10.916430 -0.078580 -A08H -5.000775 14.238566 -0.495402 -A09H -3.395686 13.503411 -0.586441 -A10H -4.243587 13.621823 0.977863 -A01C 1.174165 -2.671946 3.947010 -A02S -0.043528 -2.656000 5.257049 -A03C 0.298666 -4.272826 5.941163 -A04O -1.350482 -2.742990 4.613415 -A05H 1.057797 -1.750762 3.394673 -A06H 0.991190 -3.514159 3.293582 -A07H 2.168750 -2.718974 4.371093 -A08H -0.410709 -4.435967 6.739517 -A09H 1.305283 -4.297845 6.337841 -A10H 0.164931 -5.025007 5.175585 -A01C -4.343244 -2.827321 -5.566161 -A02C -4.940346 -4.085000 -4.977649 -A03C -6.430279 -4.070514 -4.723641 -A04O -4.274556 -5.033660 -4.728216 -A05H -3.280173 -2.951850 -5.704019 -A06H -4.531079 -1.984361 -4.909779 -A07H -4.812103 -2.603756 -6.518486 -A08H -6.743580 -5.014880 -4.305733 -A09H -6.963400 -3.885113 -5.649987 -A10H -6.683066 -3.266323 -4.040926 -A01C -8.781276 -5.566998 1.522593 -A02H -7.812187 -5.625632 1.978703 -A03H -9.420778 -6.362040 1.853424 -A04CL -8.577883 -5.713750 -0.224098 -A05CL -9.519281 -4.034391 1.991961 -A01C 5.774036 -1.823759 10.229939 -A02C 7.043582 -1.914332 11.045219 -A03C 7.660843 -3.287079 11.183742 -A04O 7.529997 -0.958207 11.549872 -A05H 5.426108 -0.802665 10.199176 -A06H 5.008320 -2.458607 10.662776 -A07H 5.954060 -2.179635 9.221140 -A08H 8.557188 -3.231061 11.782122 -A09H 7.898856 -3.688068 10.204320 -A10H 6.953897 -3.967453 11.646390 -A01C -9.428931 -8.362507 -9.294338 -A02C -8.904989 -6.986027 -8.954605 -A03C -9.803043 -5.818666 -9.294309 -A04O -7.844602 -6.830088 -8.447937 -A05H -8.708610 -9.113548 -9.008494 -A06H -9.627933 -8.432224 -10.358405 -A07H -10.367093 -8.540488 -8.779645 -A08H -9.329388 -4.892041 -9.008568 -A09H -10.752762 -5.918370 -8.779718 -A10H -10.013589 -5.809124 -10.358407 -Q0001 4.000000 5.000000 5.000000 -Q0002 8.000000 5.000000 6.000000 -Q0003 5.000000 8.000000 5.000000 -Q0004 8.000000 9.000000 8.000000 -Q0005 5.000000 8.000000 8.000000 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014297643 - POLARIZATION ENERGY -0.2099351700 - DISPERSION ENERGY -0.0017442579 - EXCHANGE REPULSION ENERGY 0.0002267699 - POINT CHARGES ENERGY -0.0185437591 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2314261814 - - - REFERENCE ENERGY -0.2314262632 - COMPUTED ENERGY -0.2314261814 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A Q0001 4.41384475E-03 1.18628591E-02 -1.85386300E-03 -N Q0001 4.41384470E-03 1.18628593E-02 -1.85386304E-03 MATCH -A Q0002 8.87721893E-03 1.14474484E-02 -8.04744187E-03 -N Q0002 8.87721889E-03 1.14474484E-02 -8.04744190E-03 MATCH -A Q0003 3.42872777E-04 1.04821685E-03 -2.34444529E-04 -N Q0003 3.42872778E-04 1.04821685E-03 -2.34444529E-04 MATCH -A Q0004 6.87598454E-04 1.75483528E-03 -1.47885944E-04 -N Q0004 6.87598450E-04 1.75483529E-03 -1.47885939E-04 MATCH -A Q0005 2.35221432E-04 2.33920154E-03 6.33730603E-05 -N Q0005 2.35221435E-04 2.33920156E-03 6.33730657E-05 MATCH -A F0001 -5.14891272E-03 -5.55393090E-03 -3.95227825E-03 -N F0001 -5.14891037E-03 -5.55393062E-03 -3.95228056E-03 MATCH -A D0001 1.03165950E-03 1.16145641E-02 1.29848493E-02 -N D0001 1.03133232E-03 1.16142474E-02 1.29837198E-02 MATCH -A F0002 -1.79148536E-03 -1.19432265E-04 5.69624991E-05 -N F0002 -1.79148539E-03 -1.19432269E-04 5.69625002E-05 MATCH -A D0002 -2.44556323E-02 -4.11854381E-03 -2.80817457E-02 -N D0002 -2.44552751E-02 -4.11844468E-03 -2.80813684E-02 MATCH -A F0003 -7.67172252E-03 -7.26785510E-03 -7.90338333E-04 -N F0003 -7.67172485E-03 -7.26785572E-03 -7.90335920E-04 MATCH -A D0003 6.09308646E-02 -1.28638900E-02 -3.93126771E-02 -N D0003 6.09303067E-02 -1.28650616E-02 -3.93125510E-02 MATCH -A F0004 -2.55511221E-04 -3.35163561E-04 -2.74979131E-04 -N F0004 -2.55510087E-04 -3.35163596E-04 -2.74978180E-04 MATCH -A D0004 -2.14973400E-02 -1.04610484E-02 -1.47445576E-02 -N D0004 -2.14970313E-02 -1.04609398E-02 -1.47442781E-02 MATCH -A F0005 -5.26119354E-04 -7.74718195E-05 -1.55665182E-04 -N F0005 -5.26119423E-04 -7.74715295E-05 -1.55665838E-04 MATCH -A D0005 9.60815227E-03 6.01908801E-03 -3.00537640E-03 -N D0005 9.60795511E-03 6.01900676E-03 -3.00535944E-03 MATCH -A F0006 1.04910719E-03 -1.39946109E-02 1.61488530E-02 -N F0006 1.04910722E-03 -1.39946111E-02 1.61488530E-02 MATCH -A D0006 -1.36419491E-02 3.25091639E-02 -6.25231562E-02 -N D0006 -1.36411685E-02 3.25091945E-02 -6.25217548E-02 MATCH -A F0007 -2.12112358E-04 -1.10409666E-03 -8.12292283E-04 -N F0007 -2.12113423E-04 -1.10409691E-03 -8.12292586E-04 MATCH -A D0007 -8.15414119E-03 5.39695211E-03 8.92819327E-03 -N D0007 -8.15389143E-03 5.39674621E-03 8.92786322E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:29 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/reduced.out.x b/tests/reduced.out.x deleted file mode 100644 index cd661082..00000000 --- a/tests/reduced.out.x +++ /dev/null @@ -1,142 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00135087 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - -WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L -WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L -WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L -WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010079233 - POLARIZATION ENERGY -0.0002073312 - DISPERSION ENERGY -0.0001653260 - EXCHANGE REPULSION ENERGY 0.0000320094 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000022977 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013508688 - - - REFERENCE ENERGY -0.0013508688 - COMPUTED ENERGY -0.0013508688 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.65350370E-04 -5.83731712E-04 -1.32920944E-03 -N F0001 -6.65350798E-04 -5.83731198E-04 -1.32921113E-03 MATCH -A D0001 1.79479859E-03 -3.72186702E-03 3.35385429E-05 -N D0001 1.79484012E-03 -3.72183418E-03 3.33624157E-05 MATCH -A F0002 4.89667909E-04 -4.62116801E-04 6.08901924E-04 -N F0002 4.89668303E-04 -4.62116986E-04 6.08903117E-04 MATCH -A D0002 2.98979600E-03 5.16046069E-04 2.59009849E-03 -N D0002 2.98975184E-03 5.16076989E-04 2.59007565E-03 MATCH -A F0003 9.50364290E-05 -1.87682591E-04 -8.74909574E-05 -N F0003 9.50364104E-05 -1.87682589E-04 -8.74909562E-05 MATCH -A D0003 -5.82395508E-05 7.99643070E-04 -4.41616259E-04 -N D0003 -5.82307395E-05 7.99623130E-04 -4.41624252E-04 MATCH -A F0004 8.06460318E-05 1.23353110E-03 8.07798473E-04 -N F0004 8.06460730E-05 1.23353076E-03 8.07798956E-04 MATCH -A D0004 4.52694550E-03 1.13319160E-03 2.67317871E-03 -N D0004 4.52677300E-03 1.13308555E-03 2.67294179E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/reduced.out.y b/tests/reduced.out.y deleted file mode 100644 index a606adb5..00000000 --- a/tests/reduced.out.y +++ /dev/null @@ -1,142 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:29 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00135087 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - -WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L -WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L -WARNING! Dynamic polarizability parameters are missing on fragment H2O_REDUCED_L -WARNING! Exchange-repulsion parameters are missing on fragment H2O_REDUCED_L - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010079233 - POLARIZATION ENERGY -0.0002073312 - DISPERSION ENERGY -0.0001653260 - EXCHANGE REPULSION ENERGY 0.0000320094 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000022977 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0013508688 - - - REFERENCE ENERGY -0.0013508688 - COMPUTED ENERGY -0.0013508688 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -6.65350370E-04 -5.83731712E-04 -1.32920944E-03 -N F0001 -6.65350798E-04 -5.83731198E-04 -1.32921113E-03 MATCH -A D0001 1.79479859E-03 -3.72186702E-03 3.35385429E-05 -N D0001 1.79484012E-03 -3.72183418E-03 3.33624149E-05 MATCH -A F0002 4.89667909E-04 -4.62116801E-04 6.08901924E-04 -N F0002 4.89668304E-04 -4.62116987E-04 6.08903114E-04 MATCH -A D0002 2.98979600E-03 5.16046069E-04 2.59009849E-03 -N D0002 2.98975184E-03 5.16076989E-04 2.59007565E-03 MATCH -A F0003 9.50364290E-05 -1.87682591E-04 -8.74909574E-05 -N F0003 9.50364251E-05 -1.87682588E-04 -8.74909575E-05 MATCH -A D0003 -5.82395508E-05 7.99643070E-04 -4.41616259E-04 -N D0003 -5.82307395E-05 7.99623130E-04 -4.41624257E-04 MATCH -A F0004 8.06460318E-05 1.23353110E-03 8.07798473E-04 -N F0004 8.06460716E-05 1.23353077E-03 8.07798956E-04 MATCH -A D0004 4.52694550E-03 1.13319160E-03 2.67317871E-03 -N D0004 4.52677300E-03 1.13308555E-03 2.67294179E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:29 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/sp_1.out.x b/tests/sp_1.out.x deleted file mode 100644 index a4e8bf59..00000000 --- a/tests/sp_1.out.x +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 -A01N1 0.000000 0.000000 4.936823 -A02H2 -0.827726 -0.431794 5.292603 -A03H3 0.039919 0.932729 5.292603 -A04H4 0.787807 -0.500935 5.292603 -A01O1 4.958590 5.047518 0.000000 -A02H2 4.761176 4.128442 0.000000 -A03H3 5.896028 5.117406 0.000000 -A01N1 0.000000 5.000000 4.936823 -A02H2 -0.932543 4.955954 5.292603 -A03H3 0.428126 5.829629 5.292603 -A04H4 0.504417 4.214417 5.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024000515 - POLARIZATION ENERGY -0.0001073022 - DISPERSION ENERGY -0.0008518801 - EXCHANGE REPULSION ENERGY 0.0001069498 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015478189 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/sp_1.out.y b/tests/sp_1.out.y deleted file mode 100644 index d3c6f68e..00000000 --- a/tests/sp_1.out.y +++ /dev/null @@ -1,124 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 -A01N1 0.000000 0.000000 4.936823 -A02H2 -0.827726 -0.431794 5.292603 -A03H3 0.039919 0.932729 5.292603 -A04H4 0.787807 -0.500935 5.292603 -A01O1 4.958590 5.047518 0.000000 -A02H2 4.761176 4.128442 0.000000 -A03H3 5.896028 5.117406 0.000000 -A01N1 0.000000 5.000000 4.936823 -A02H2 -0.932543 4.955954 5.292603 -A03H3 0.428126 5.829629 5.292603 -A04H4 0.504417 4.214417 5.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024000515 - POLARIZATION ENERGY -0.0001073022 - DISPERSION ENERGY -0.0008518801 - EXCHANGE REPULSION ENERGY 0.0001069498 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0015478189 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_0.out.x b/tests/spec_frag_0.out.x deleted file mode 100644 index 6804f676..00000000 --- a/tests/spec_frag_0.out.x +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_0.out.y b/tests/spec_frag_0.out.y deleted file mode 100644 index 584971b0..00000000 --- a/tests/spec_frag_0.out.y +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_1.out.x b/tests/spec_frag_1.out.x deleted file mode 100644 index 6a2a0e21..00000000 --- a/tests/spec_frag_1.out.x +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_1.out.y b/tests/spec_frag_1.out.y deleted file mode 100644 index cfb4c3e7..00000000 --- a/tests/spec_frag_1.out.y +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_2.out.x b/tests/spec_frag_2.out.x deleted file mode 100644 index e1277a56..00000000 --- a/tests/spec_frag_2.out.x +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000029045 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000449630 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_2.out.y b/tests/spec_frag_2.out.y deleted file mode 100644 index b2653fec..00000000 --- a/tests/spec_frag_2.out.y +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000029045 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000449630 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_base.out.x b/tests/spec_frag_base.out.x deleted file mode 100644 index 8002f0e8..00000000 --- a/tests/spec_frag_base.out.x +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_base.out.y b/tests/spec_frag_base.out.y deleted file mode 100644 index 3a93a48d..00000000 --- a/tests/spec_frag_base.out.y +++ /dev/null @@ -1,113 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897219 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000850092 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_ref.out.x b/tests/spec_frag_ref.out.x deleted file mode 100644 index e7d09182..00000000 --- a/tests/spec_frag_ref.out.x +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0000532727 - LATTICE POLARIZATION ENERGY -0.0000451177 - LATTICE DISPERSION ENERGY -0.0001771330 - LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0001610266 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/spec_frag_ref.out.y b/tests/spec_frag_ref.out.y deleted file mode 100644 index 6e1e8199..00000000 --- a/tests/spec_frag_ref.out.y +++ /dev/null @@ -1,187 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 - -SIMULATION SETTINGS - -run_type sp -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01O1 5.047701 -0.041199 0.000000 -A02H2 5.113439 0.896539 0.000000 -A03H3 4.129507 -0.242679 0.000000 -A01N1 0.000000 5.000000 -0.063177 -A02H2 0.929426 4.912005 0.292603 -A03H3 -0.540919 4.239091 0.292603 -A04H4 -0.388507 5.848904 0.292603 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (H2O_L) AND LIGAND 0 (H2O_L) -fragment H2O_L - A01O1 5.047701 -0.041199 0.000000 - A02H2 5.113439 0.896539 0.000000 - A03H3 4.129507 -0.242679 0.000000 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0003286549 - PAIRWISE POLARIZATION ENERGY -0.0000235791 - PAIRWISE DISPERSION ENERGY -0.0000747206 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000045769 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0002349321 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (NH3_L) AND LIGAND 0 (H2O_L) -fragment NH3_L - A01N1 0.000000 5.000000 -0.063177 - A02H2 0.929426 4.912005 0.292603 - A03H3 -0.540919 4.239091 0.292603 - A04H4 -0.388507 5.848904 0.292603 - -fragment H2O_L - A01O1 0.000000 0.063030 0.000000 - A02H2 -0.752652 -0.500166 0.000000 - A03H3 0.752652 -0.500166 0.000000 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0002753822 - PAIRWISE POLARIZATION ENERGY -0.0000215386 - PAIRWISE DISPERSION ENERGY -0.0001024124 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000033745 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0003959587 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY 0.0000532727 - LATTICE POLARIZATION ENERGY -0.0000451177 - LATTICE DISPERSION ENERGY -0.0001771330 - LATTICE EXCHANGE REPULSION ENERGY 0.0000079514 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0001610266 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001397059 - POLARIZATION ENERGY -0.0000429508 - DISPERSION ENERGY -0.0001897042 - EXCHANGE REPULSION ENERGY 0.0000079576 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0000849915 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:30 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_1.out.x b/tests/symm_1.out.x deleted file mode 100644 index fa8e83fd..00000000 --- a/tests/symm_1.out.x +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.247033 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 8.208318 -A06O6 3.149329 2.379536 6.470362 -A07O7 0.490241 2.374121 6.352443 -A08O8 3.064322 3.640880 8.326237 -A01C1 0.767816 6.031240 0.000489 -A02C2 -0.767816 5.998759 -0.000489 -A03H3 2.230974 5.401469 0.885615 -A04H4 -2.230974 6.628530 -0.885615 -A05O5 1.372047 6.642963 -0.868979 -A06O6 -1.372047 5.387036 0.868979 -A07O7 1.287041 5.381621 0.986898 -A08O8 -1.287040 6.648378 -0.986898 -A01C1 3.377945 9.038740 2.445957 -A02C2 4.913577 9.006260 2.446936 -A03H3 1.914788 8.408968 1.560830 -A04H4 6.376734 9.636032 3.332063 -A05O5 2.773713 9.650463 3.315424 -A06O6 5.517809 8.394537 1.577469 -A07O7 2.858722 8.389120 1.459548 -A08O8 5.432800 9.655880 3.433345 -A01C1 -1.600662 6.031241 4.893383 -A02C2 -3.136294 5.998760 4.892404 -A03H3 -0.137504 5.401469 5.778509 -A04H4 -4.599452 6.628532 4.007278 -A05O5 -0.996430 6.642966 4.023917 -A06O6 -3.740526 5.387035 5.761870 -A07O7 -1.081438 5.381620 5.879791 -A08O8 -3.655518 6.648381 3.905996 -A01C1 1.009466 9.038740 7.338851 -A02C2 2.545098 9.006260 7.339829 -A03H3 -0.453692 8.408969 6.453725 -A04H4 4.008256 9.636031 8.224955 -A05O5 0.405234 9.650462 8.208319 -A06O6 3.149330 8.394538 6.470361 -A07O7 0.490242 8.389121 6.352442 -A08O8 3.064322 9.655879 8.326238 -A01C1 6.097816 0.016241 0.000489 -A02C2 4.562184 -0.016241 -0.000489 -A03H3 7.560975 -0.613530 0.885614 -A04H4 3.099025 0.613530 -0.885614 -A05O5 6.702047 0.627966 -0.868978 -A06O6 3.957953 -0.627966 0.868978 -A07O7 6.617041 -0.633379 0.986897 -A08O8 4.042959 0.633379 -0.986897 -A01C1 8.707945 3.023741 2.445957 -A02C2 10.243577 2.991260 2.446936 -A03H3 7.244787 2.393969 1.560831 -A04H4 11.706735 3.621032 3.332062 -A05O5 8.103713 3.635466 3.315423 -A06O6 10.847809 2.379535 1.577470 -A07O7 8.188721 2.374120 1.459549 -A08O8 10.762801 3.640881 3.433344 -A01C1 3.729338 0.016241 4.893383 -A02C2 2.193706 -0.016240 4.892404 -A03H3 5.192496 -0.613531 5.778509 -A04H4 0.730548 0.613532 4.007278 -A05O5 4.333570 0.627966 4.023917 -A06O6 1.589474 -0.627965 5.761870 -A07O7 4.248562 -0.633380 5.879791 -A08O8 1.674482 0.633381 3.905996 -A01C1 6.339466 3.023741 7.338851 -A02C2 7.875098 2.991260 7.339829 -A03H3 4.876308 2.393970 6.453726 -A04H4 9.338256 3.621031 8.224954 -A05O5 5.735235 3.635465 8.208318 -A06O6 8.479329 2.379536 6.470362 -A07O7 5.820241 2.374121 6.352443 -A08O8 8.394322 3.640880 8.326237 -A01C1 6.097816 6.031240 0.000489 -A02C2 4.562184 5.998759 -0.000489 -A03H3 7.560974 5.401469 0.885615 -A04H4 3.099026 6.628530 -0.885615 -A05O5 6.702047 6.642963 -0.868979 -A06O6 3.957953 5.387036 0.868979 -A07O7 6.617041 5.381621 0.986898 -A08O8 4.042960 6.648378 -0.986898 -A01C1 8.707945 9.038740 2.445957 -A02C2 10.243577 9.006260 2.446936 -A03H3 7.244788 8.408968 1.560830 -A04H4 11.706734 9.636032 3.332063 -A05O5 8.103713 9.650463 3.315424 -A06O6 10.847809 8.394537 1.577469 -A07O7 8.188722 8.389120 1.459548 -A08O8 10.762800 9.655880 3.433345 -A01C1 3.729338 6.031241 4.893383 -A02C2 2.193706 5.998760 4.892404 -A03H3 5.192496 5.401469 5.778509 -A04H4 0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733153 - POLARIZATION ENERGY -0.0529248705 - DISPERSION ENERGY -0.1654550129 - EXCHANGE REPULSION ENERGY 0.1732205632 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470326356 - - - REFERENCE ENERGY -0.2470326353 - COMPUTED ENERGY -0.2470326356 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_1.out.y b/tests/symm_1.out.y deleted file mode 100644 index f7b012ea..00000000 --- a/tests/symm_1.out.y +++ /dev/null @@ -1,233 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:31 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 4.79 -xr_cutoff 4.79 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 10.66 12.03 10.872 90.0 115.83 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -0.247033 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C1 0.767816 0.016241 0.000489 -A02C2 -0.767816 -0.016241 -0.000489 -A03H3 2.230975 -0.613530 0.885614 -A04H4 -2.230975 0.613530 -0.885614 -A05O5 1.372047 0.627966 -0.868978 -A06O6 -1.372047 -0.627966 0.868978 -A07O7 1.287041 -0.633379 0.986897 -A08O8 -1.287041 0.633379 -0.986897 -A01C1 3.377945 3.023741 2.445957 -A02C2 4.913577 2.991260 2.446936 -A03H3 1.914787 2.393969 1.560831 -A04H4 6.376735 3.621032 3.332062 -A05O5 2.773713 3.635466 3.315423 -A06O6 5.517809 2.379535 1.577470 -A07O7 2.858721 2.374120 1.459549 -A08O8 5.432801 3.640881 3.433344 -A01C1 -1.600662 0.016241 4.893383 -A02C2 -3.136294 -0.016240 4.892404 -A03H3 -0.137504 -0.613531 5.778509 -A04H4 -4.599452 0.613532 4.007278 -A05O5 -0.996430 0.627966 4.023917 -A06O6 -3.740526 -0.627965 5.761870 -A07O7 -1.081438 -0.633380 5.879791 -A08O8 -3.655518 0.633381 3.905996 -A01C1 1.009466 3.023741 7.338851 -A02C2 2.545098 2.991260 7.339829 -A03H3 -0.453692 2.393970 6.453726 -A04H4 4.008256 3.621031 8.224954 -A05O5 0.405235 3.635465 8.208318 -A06O6 3.149329 2.379536 6.470362 -A07O7 0.490241 2.374121 6.352443 -A08O8 3.064322 3.640880 8.326237 -A01C1 0.767816 6.031240 0.000489 -A02C2 -0.767816 5.998759 -0.000489 -A03H3 2.230974 5.401469 0.885615 -A04H4 -2.230974 6.628530 -0.885615 -A05O5 1.372047 6.642963 -0.868979 -A06O6 -1.372047 5.387036 0.868979 -A07O7 1.287041 5.381621 0.986898 -A08O8 -1.287040 6.648378 -0.986898 -A01C1 3.377945 9.038740 2.445957 -A02C2 4.913577 9.006260 2.446936 -A03H3 1.914788 8.408968 1.560830 -A04H4 6.376734 9.636032 3.332063 -A05O5 2.773713 9.650463 3.315424 -A06O6 5.517809 8.394537 1.577469 -A07O7 2.858722 8.389120 1.459548 -A08O8 5.432800 9.655880 3.433345 -A01C1 -1.600662 6.031241 4.893383 -A02C2 -3.136294 5.998760 4.892404 -A03H3 -0.137504 5.401469 5.778509 -A04H4 -4.599452 6.628532 4.007278 -A05O5 -0.996430 6.642966 4.023917 -A06O6 -3.740526 5.387035 5.761870 -A07O7 -1.081438 5.381620 5.879791 -A08O8 -3.655518 6.648381 3.905996 -A01C1 1.009466 9.038740 7.338851 -A02C2 2.545098 9.006260 7.339829 -A03H3 -0.453692 8.408969 6.453725 -A04H4 4.008256 9.636031 8.224955 -A05O5 0.405234 9.650462 8.208319 -A06O6 3.149330 8.394538 6.470361 -A07O7 0.490242 8.389121 6.352442 -A08O8 3.064322 9.655879 8.326238 -A01C1 6.097816 0.016241 0.000489 -A02C2 4.562184 -0.016241 -0.000489 -A03H3 7.560975 -0.613530 0.885614 -A04H4 3.099025 0.613530 -0.885614 -A05O5 6.702047 0.627966 -0.868978 -A06O6 3.957953 -0.627966 0.868978 -A07O7 6.617041 -0.633379 0.986897 -A08O8 4.042959 0.633379 -0.986897 -A01C1 8.707945 3.023741 2.445957 -A02C2 10.243577 2.991260 2.446936 -A03H3 7.244787 2.393969 1.560831 -A04H4 11.706735 3.621032 3.332062 -A05O5 8.103713 3.635466 3.315423 -A06O6 10.847809 2.379535 1.577470 -A07O7 8.188721 2.374120 1.459549 -A08O8 10.762801 3.640881 3.433344 -A01C1 3.729338 0.016241 4.893383 -A02C2 2.193706 -0.016240 4.892404 -A03H3 5.192496 -0.613531 5.778509 -A04H4 0.730548 0.613532 4.007278 -A05O5 4.333570 0.627966 4.023917 -A06O6 1.589474 -0.627965 5.761870 -A07O7 4.248562 -0.633380 5.879791 -A08O8 1.674482 0.633381 3.905996 -A01C1 6.339466 3.023741 7.338851 -A02C2 7.875098 2.991260 7.339829 -A03H3 4.876308 2.393970 6.453726 -A04H4 9.338256 3.621031 8.224954 -A05O5 5.735235 3.635465 8.208318 -A06O6 8.479329 2.379536 6.470362 -A07O7 5.820241 2.374121 6.352443 -A08O8 8.394322 3.640880 8.326237 -A01C1 6.097816 6.031240 0.000489 -A02C2 4.562184 5.998759 -0.000489 -A03H3 7.560974 5.401469 0.885615 -A04H4 3.099026 6.628530 -0.885615 -A05O5 6.702047 6.642963 -0.868979 -A06O6 3.957953 5.387036 0.868979 -A07O7 6.617041 5.381621 0.986898 -A08O8 4.042960 6.648378 -0.986898 -A01C1 8.707945 9.038740 2.445957 -A02C2 10.243577 9.006260 2.446936 -A03H3 7.244788 8.408968 1.560830 -A04H4 11.706734 9.636032 3.332063 -A05O5 8.103713 9.650463 3.315424 -A06O6 10.847809 8.394537 1.577469 -A07O7 8.188722 8.389120 1.459548 -A08O8 10.762800 9.655880 3.433345 -A01C1 3.729338 6.031241 4.893383 -A02C2 2.193706 5.998760 4.892404 -A03H3 5.192496 5.401469 5.778509 -A04H4 0.730548 6.628532 4.007278 -A05O5 4.333570 6.642966 4.023917 -A06O6 1.589474 5.387035 5.761870 -A07O7 4.248562 5.381620 5.879791 -A08O8 1.674482 6.648381 3.905996 -A01C1 6.339466 9.038740 7.338851 -A02C2 7.875098 9.006260 7.339829 -A03H3 4.876308 8.408969 6.453725 -A04H4 9.338256 9.636031 8.224955 -A05O5 5.735234 9.650462 8.208319 -A06O6 8.479330 8.394538 6.470361 -A07O7 5.820242 8.389121 6.352442 -A08O8 8.394322 9.655879 8.326238 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.2018733153 - POLARIZATION ENERGY -0.0529248705 - DISPERSION ENERGY -0.1654550129 - EXCHANGE REPULSION ENERGY 0.1732205632 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.2470326356 - - - REFERENCE ENERGY -0.2470326353 - COMPUTED ENERGY -0.2470326356 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:31 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2.out.x b/tests/symm_2.out.x deleted file mode 100644 index 7dd79459..00000000 --- a/tests/symm_2.out.x +++ /dev/null @@ -1,2368 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:51 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise false -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 17.126670 -A13C -8.430723 0.757673 16.862677 -A14C -7.540425 -0.329564 16.855644 -A15N -6.795558 -1.230593 16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 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5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - IND DIPOLES NORM: 0.022844 - IND DIPOLES NORM: 0.004631 - IND DIPOLES NORM: 0.001148 - IND DIPOLES NORM: 0.000319 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (XXII_exp_N2_1_L) - -FORCE 3.41678304E-03 2.50218668E-03 -2.43749574E-03 -TORQUE -2.53706257E-02 8.00813132E-02 -1.32194618E-02 - - GRADIENT ON FRAGMENT 2 (XXII_exp_N2_1_L) - -FORCE -1.71017202E-03 -8.13358826E-04 1.22148580E-03 -TORQUE -7.39635694E-04 9.52786321E-04 -9.45039377E-04 - - GRADIENT ON FRAGMENT 3 (XXII_exp_N2_2_L) - -FORCE -3.41688476E-03 -2.50218965E-03 2.43758565E-03 -TORQUE -2.53708081E-02 8.00810822E-02 -1.32189745E-02 - - GRADIENT ON FRAGMENT 4 (XXII_exp_N2_2_L) - -FORCE 1.71016380E-03 8.13355092E-04 -1.22148198E-03 -TORQUE -7.39620883E-04 9.52758367E-04 -9.45034714E-04 - - GRADIENT ON FRAGMENT 5 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 6 (XXII_exp_N2_1_L) - -FORCE 8.85018312E-04 -1.28495882E-03 -4.75504448E-03 -TORQUE -8.79160098E-03 7.92893640E-02 -2.28057478E-02 - - GRADIENT ON FRAGMENT 7 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 8 (XXII_exp_N2_2_L) - -FORCE -8.85017111E-04 1.28495977E-03 4.75503239E-03 -TORQUE -8.79153043E-03 7.92891573E-02 -2.28057553E-02 - - GRADIENT ON FRAGMENT 9 (XXII_exp_N2_1_L) - -FORCE 1.32864314E-03 5.46533373E-03 -9.42817737E-04 -TORQUE -3.14015050E-02 -1.17082272E-03 -5.71129235E-02 - - GRADIENT ON FRAGMENT 10 (XXII_exp_N2_1_L) - -FORCE -1.74414210E-03 8.26282350E-04 1.24675508E-03 -TORQUE 7.79470320E-04 -1.41361094E-04 6.37654262E-04 - - GRADIENT ON FRAGMENT 11 (XXII_exp_N2_2_L) - -FORCE 1.33270788E-03 5.46148150E-03 -9.41653414E-04 -TORQUE 4.34359163E-02 1.17089158E-03 7.41087541E-02 - - GRADIENT ON FRAGMENT 12 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 13 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 14 (XXII_exp_N2_1_L) - -FORCE 1.80092050E-04 2.52535773E-03 -4.42901821E-03 -TORQUE 1.92811065E-02 6.84798875E-02 4.02137809E-02 - - GRADIENT ON FRAGMENT 15 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 16 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 17 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 18 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 19 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 20 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 21 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 22 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 23 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 24 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 25 (XXII_exp_N2_1_L) - -FORCE -1.33271458E-03 -5.46150837E-03 9.41652943E-04 -TORQUE 4.34361775E-02 1.17082272E-03 7.41089793E-02 - - GRADIENT ON FRAGMENT 26 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 27 (XXII_exp_N2_2_L) - -FORCE -1.32863643E-03 -5.46530686E-03 9.42818209E-04 -TORQUE -3.14012378E-02 -1.17089158E-03 -5.71127840E-02 - - GRADIENT ON FRAGMENT 28 (XXII_exp_N2_2_L) - -FORCE 1.74413387E-03 -8.26278612E-04 -1.24675126E-03 -TORQUE 7.79466722E-04 -1.41368727E-04 6.37654041E-04 - - GRADIENT ON FRAGMENT 29 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 30 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 31 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 32 (XXII_exp_N2_2_L) - -FORCE -1.80032797E-04 -2.52532267E-03 4.42897546E-03 -TORQUE 1.92809016E-02 6.84793568E-02 4.02130259E-02 - - GRADIENT ON FRAGMENT 33 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 34 (XXII_exp_N2_1_L) - -FORCE -8.85689774E-04 -1.27339478E-03 4.75828161E-03 -TORQUE 6.97530622E-03 -3.44587348E-02 -7.68851860E-03 - - GRADIENT ON FRAGMENT 35 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 36 (XXII_exp_N2_2_L) - -FORCE 8.85690058E-04 1.27339545E-03 -4.75828181E-03 -TORQUE 6.97529331E-03 -3.44587300E-02 -7.68852413E-03 - - GRADIENT ON FRAGMENT 37 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 38 (XXII_exp_N2_1_L) - -FORCE -1.58543929E-05 5.77847322E-06 1.13084856E-05 -TORQUE -3.95038653E-06 -3.01559103E-06 5.53128893E-06 - - GRADIENT ON FRAGMENT 39 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 40 (XXII_exp_N2_2_L) - -FORCE 1.58544759E-05 -5.77849738E-06 -1.13085492E-05 -TORQUE -3.95041328E-06 -3.01562121E-06 5.53133563E-06 - - GRADIENT ON FRAGMENT 41 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 42 (XXII_exp_N2_1_L) - -FORCE -1.80705318E-04 2.51376054E-03 4.43220363E-03 -TORQUE 1.99009197E-02 -3.40296243E-02 2.07925539E-02 - - GRADIENT ON FRAGMENT 43 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 44 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 45 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 46 (XXII_exp_N2_1_L) - -FORCE 1.81157583E-05 7.14507636E-06 -1.39608533E-05 -TORQUE 3.81112534E-06 -8.33046117E-06 5.33975801E-06 - - GRADIENT ON FRAGMENT 47 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 48 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 49 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 50 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 51 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 52 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 53 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 54 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 55 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 56 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 57 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 58 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 59 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 60 (XXII_exp_N2_2_L) - -FORCE 1.80762574E-04 -2.51379426E-03 -4.43224601E-03 -TORQUE 1.99012571E-02 -3.40291858E-02 2.07926689E-02 - - GRADIENT ON FRAGMENT 61 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 62 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 63 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 64 (XXII_exp_N2_2_L) - -FORCE -1.81156598E-05 -7.14504492E-06 1.39607808E-05 -TORQUE 3.81109303E-06 -8.33040402E-06 5.33971680E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - - REFERENCE ENERGY -2.4694268198 - COMPUTED ENERGY -2.4694268199 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:52 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/symm_2.out.y b/tests/symm_2.out.y deleted file mode 100644 index dd6d1e66..00000000 --- a/tests/symm_2.out.y +++ /dev/null @@ -1,2368 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:31 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise false -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 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16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 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5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - IND DIPOLES NORM: 0.022844 - IND DIPOLES NORM: 0.004631 - IND DIPOLES NORM: 0.001148 - IND DIPOLES NORM: 0.000319 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - GRADIENT ON FRAGMENT 1 (XXII_exp_N2_1_L) - -FORCE 3.41678304E-03 2.50218668E-03 -2.43749574E-03 -TORQUE -2.53706257E-02 8.00813132E-02 -1.32194618E-02 - - GRADIENT ON FRAGMENT 2 (XXII_exp_N2_1_L) - -FORCE -1.71017202E-03 -8.13358826E-04 1.22148580E-03 -TORQUE -7.39635694E-04 9.52786321E-04 -9.45039377E-04 - - GRADIENT ON FRAGMENT 3 (XXII_exp_N2_2_L) - -FORCE -3.41688476E-03 -2.50218965E-03 2.43758565E-03 -TORQUE -2.53708081E-02 8.00810822E-02 -1.32189745E-02 - - GRADIENT ON FRAGMENT 4 (XXII_exp_N2_2_L) - -FORCE 1.71016380E-03 8.13355092E-04 -1.22148198E-03 -TORQUE -7.39620883E-04 9.52758367E-04 -9.45034714E-04 - - GRADIENT ON FRAGMENT 5 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 6 (XXII_exp_N2_1_L) - -FORCE 8.85018312E-04 -1.28495882E-03 -4.75504448E-03 -TORQUE -8.79160098E-03 7.92893640E-02 -2.28057478E-02 - - GRADIENT ON FRAGMENT 7 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 8 (XXII_exp_N2_2_L) - -FORCE -8.85017111E-04 1.28495977E-03 4.75503239E-03 -TORQUE -8.79153043E-03 7.92891573E-02 -2.28057553E-02 - - GRADIENT ON FRAGMENT 9 (XXII_exp_N2_1_L) - -FORCE 1.32864314E-03 5.46533373E-03 -9.42817737E-04 -TORQUE -3.14015050E-02 -1.17082272E-03 -5.71129235E-02 - - GRADIENT ON FRAGMENT 10 (XXII_exp_N2_1_L) - -FORCE -1.74414210E-03 8.26282350E-04 1.24675508E-03 -TORQUE 7.79470320E-04 -1.41361094E-04 6.37654262E-04 - - GRADIENT ON FRAGMENT 11 (XXII_exp_N2_2_L) - -FORCE 1.33270788E-03 5.46148150E-03 -9.41653414E-04 -TORQUE 4.34359163E-02 1.17089158E-03 7.41087541E-02 - - GRADIENT ON FRAGMENT 12 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 13 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 14 (XXII_exp_N2_1_L) - -FORCE 1.80092050E-04 2.52535773E-03 -4.42901821E-03 -TORQUE 1.92811065E-02 6.84798875E-02 4.02137809E-02 - - GRADIENT ON FRAGMENT 15 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 16 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 17 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 18 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 19 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 20 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 21 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 22 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 23 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 24 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 25 (XXII_exp_N2_1_L) - -FORCE -1.33271458E-03 -5.46150837E-03 9.41652943E-04 -TORQUE 4.34361775E-02 1.17082272E-03 7.41089793E-02 - - GRADIENT ON FRAGMENT 26 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 27 (XXII_exp_N2_2_L) - -FORCE -1.32863643E-03 -5.46530686E-03 9.42818209E-04 -TORQUE -3.14012378E-02 -1.17089158E-03 -5.71127840E-02 - - GRADIENT ON FRAGMENT 28 (XXII_exp_N2_2_L) - -FORCE 1.74413387E-03 -8.26278612E-04 -1.24675126E-03 -TORQUE 7.79466722E-04 -1.41368727E-04 6.37654041E-04 - - GRADIENT ON FRAGMENT 29 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 30 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 31 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 32 (XXII_exp_N2_2_L) - -FORCE -1.80032797E-04 -2.52532267E-03 4.42897546E-03 -TORQUE 1.92809016E-02 6.84793568E-02 4.02130259E-02 - - GRADIENT ON FRAGMENT 33 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 34 (XXII_exp_N2_1_L) - -FORCE -8.85689774E-04 -1.27339478E-03 4.75828161E-03 -TORQUE 6.97530622E-03 -3.44587348E-02 -7.68851860E-03 - - GRADIENT ON FRAGMENT 35 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 36 (XXII_exp_N2_2_L) - -FORCE 8.85690058E-04 1.27339545E-03 -4.75828181E-03 -TORQUE 6.97529331E-03 -3.44587300E-02 -7.68852413E-03 - - GRADIENT ON FRAGMENT 37 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 38 (XXII_exp_N2_1_L) - -FORCE -1.58543929E-05 5.77847322E-06 1.13084856E-05 -TORQUE -3.95038653E-06 -3.01559103E-06 5.53128893E-06 - - GRADIENT ON FRAGMENT 39 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 40 (XXII_exp_N2_2_L) - -FORCE 1.58544759E-05 -5.77849738E-06 -1.13085492E-05 -TORQUE -3.95041328E-06 -3.01562121E-06 5.53133563E-06 - - GRADIENT ON FRAGMENT 41 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 42 (XXII_exp_N2_1_L) - -FORCE -1.80705318E-04 2.51376054E-03 4.43220363E-03 -TORQUE 1.99009197E-02 -3.40296243E-02 2.07925539E-02 - - GRADIENT ON FRAGMENT 43 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 44 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 45 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 46 (XXII_exp_N2_1_L) - -FORCE 1.81157583E-05 7.14507636E-06 -1.39608533E-05 -TORQUE 3.81112534E-06 -8.33046117E-06 5.33975801E-06 - - GRADIENT ON FRAGMENT 47 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 48 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 49 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 50 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 51 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 52 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 53 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 54 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 55 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 56 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 57 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 58 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 59 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 60 (XXII_exp_N2_2_L) - -FORCE 1.80762574E-04 -2.51379426E-03 -4.43224601E-03 -TORQUE 1.99012571E-02 -3.40291858E-02 2.07926689E-02 - - GRADIENT ON FRAGMENT 61 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 62 (XXII_exp_N2_1_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 63 (XXII_exp_N2_2_L) - -FORCE 0.00000000E+00 0.00000000E+00 0.00000000E+00 -TORQUE 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - GRADIENT ON FRAGMENT 64 (XXII_exp_N2_2_L) - -FORCE -1.81156598E-05 -7.14504492E-06 1.39607808E-05 -TORQUE 3.81109303E-06 -8.33040402E-06 5.33971680E-06 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - - REFERENCE ENERGY -2.4694268198 - COMPUTED ENERGY -2.4694268199 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:31 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2full.out.x b/tests/symm_2full.out.x deleted file mode 100644 index ecfd858f..00000000 --- a/tests/symm_2full.out.x +++ /dev/null @@ -1,1065 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:52 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 17.126670 -A13C -8.430723 0.757673 16.862677 -A14C -7.540425 -0.329564 16.855644 -A15N -6.795558 -1.230593 16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 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17.756786 11.584216 10.619376 -A11N 12.903384 10.476227 7.348386 -A12S 11.379882 11.107575 7.126230 -A13C 11.880909 12.760126 7.390223 -A14C 10.990610 13.847363 7.397255 -A15N 10.245743 14.748391 7.428905 -A01S 9.356520 17.601122 10.379150 -A02C 10.338321 16.158029 10.593909 -A03C 9.828037 14.832879 10.631865 -A04S 8.101659 14.443027 10.437720 -A05C 7.661106 15.687340 9.249328 -A06C 8.175143 16.954972 9.218770 -A07C 7.777381 17.880603 8.221491 -A08N 7.450480 18.666528 7.417749 -A09C 6.684429 15.286741 8.306617 -A10N 5.835053 14.963666 7.570299 -A11N 10.688455 13.855677 10.841289 -A12S 12.211957 14.487025 11.063445 -A13C 11.710930 16.139576 10.799452 -A14C 12.601229 17.226813 10.792420 -A15N 13.346096 18.127841 10.760770 -A01S 5.493373 19.572828 4.315925 -A02C 6.475175 21.015921 4.530684 -A03C 5.964891 22.341071 4.568640 -A04S 4.238513 22.730924 4.374495 -A05C 3.797960 21.486611 3.186103 -A06C 4.311996 20.218979 3.155545 -A07C 3.914233 19.293348 2.158266 -A08N 3.587332 18.507423 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-0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077784026 - POLARIZATION ENERGY -0.1356187051 - DISPERSION ENERGY -1.4980889638 - EXCHANGE REPULSION ENERGY 0.1720593092 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694267623 - - - REFERENCE ENERGY -2.4694267624 - COMPUTED ENERGY -2.4694267623 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:57 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/symm_2full.out.y b/tests/symm_2full.out.y deleted file mode 100644 index d7585225..00000000 --- a/tests/symm_2full.out.y +++ /dev/null @@ -1,1065 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:31 2025 - -SIMULATION SETTINGS - -run_type etest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -ENERGY TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 17.126670 -A13C -8.430723 0.757673 16.862677 -A14C -7.540425 -0.329564 16.855644 -A15N -6.795558 -1.230593 16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 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UNITS) - - ELECTROSTATIC ENERGY -1.0077784026 - POLARIZATION ENERGY -0.1356187051 - DISPERSION ENERGY -1.4980889638 - EXCHANGE REPULSION ENERGY 0.1720593092 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694267623 - - - REFERENCE ENERGY -2.4694267624 - COMPUTED ENERGY -2.4694267623 MATCH -ENERGY TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:36 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/symm_2pw.out.2 b/tests/symm_2pw.out.2 deleted file mode 100644 index d50eaf85..00000000 --- a/tests/symm_2pw.out.2 +++ /dev/null @@ -1,65658 +0,0 @@ -EFPMD ver. 1.7.2 -Copyright (c) 2012-2017 Ilya Kaliman - -LIBEFP ver. 1.7.2 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2022 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 8 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu Jun 16 15:17:14 2022 - -SIMULATION SETTINGS - -run_type sp -coord points -terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /Users/lyuda/LIBEFP//share/libefp/fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 0 -max_steps 100 -multistep_steps 1 -fraglib_path /Users/lyuda/LIBEFP//share/libefp/fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0001 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 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6.096066 9.434478 13.873750 -A02C 5.114264 10.877571 13.658991 -A03C 5.624548 12.202721 13.621035 -A04S 7.350926 12.592574 13.815180 -A05C 7.791479 11.348261 15.003572 -A06C 7.277443 10.080629 15.034130 -A07C 7.675206 9.154998 16.031409 -A08N 8.002107 8.369073 16.835151 -A09C 8.768157 11.748861 15.946282 -A10N 9.617533 12.071936 16.682600 -A11N 4.764129 13.179923 13.411611 -A12S 3.240627 12.548574 13.189455 -A13C 3.741655 10.896023 13.453448 -A14C 2.851357 9.808786 13.460481 -A15N 2.106490 8.907757 13.492131 -A01S 14.235319 14.221672 7.810525 -A02C 13.253518 12.778579 7.595766 -A03C 13.763802 11.453429 7.557810 -A04S 15.490180 11.063577 7.751955 -A05C 15.930733 12.307890 8.940347 -A06C 15.416696 13.575522 8.970905 -A07C 15.814458 14.501153 9.968184 -A08N 16.141359 15.287078 10.771926 -A09C 16.907410 11.907291 9.883058 -A10N 17.756786 11.584216 10.619376 -A11N 12.903384 10.476227 7.348386 -A12S 11.379882 11.107575 7.126230 -A13C 11.880909 12.760126 7.390223 -A14C 10.990610 13.847363 7.397255 -A15N 10.245743 14.748391 7.428905 -A01S 9.356520 17.601122 10.379150 -A02C 10.338321 16.158029 10.593909 -A03C 9.828037 14.832879 10.631865 -A04S 8.101659 14.443027 10.437720 -A05C 7.661106 15.687340 9.249328 -A06C 8.175143 16.954972 9.218770 -A07C 7.777381 17.880603 8.221491 -A08N 7.450480 18.666528 7.417749 -A09C 6.684429 15.286741 8.306617 -A10N 5.835053 14.963666 7.570299 -A11N 10.688455 13.855677 10.841289 -A12S 12.211957 14.487025 11.063445 -A13C 11.710930 16.139576 10.799452 -A14C 12.601229 17.226813 10.792420 -A15N 13.346096 18.127841 10.760770 -A01S 5.493373 19.572828 4.315925 -A02C 6.475175 21.015921 4.530684 -A03C 5.964891 22.341071 4.568640 -A04S 4.238513 22.730924 4.374495 -A05C 3.797960 21.486611 3.186103 -A06C 4.311996 20.218979 3.155545 -A07C 3.914233 19.293348 2.158266 -A08N 3.587332 18.507423 1.354524 -A09C 2.821282 21.887211 2.243393 -A10N 1.971906 22.210286 1.507075 -A11N 6.825310 23.318273 4.778064 -A12S 8.348812 22.686924 5.000220 -A13C 7.847784 21.034373 4.736227 -A14C 8.738082 19.947136 4.729194 -A15N 9.482949 19.046107 4.697544 -A01S 10.372173 16.193378 1.747300 -A02C 9.390371 17.636471 1.532541 -A03C 9.900655 18.961621 1.494585 -A04S 11.627033 19.351474 1.688730 -A05C 12.067586 18.107161 2.877122 -A06C 11.553550 16.839529 2.907680 -A07C 11.951313 15.913898 3.904959 -A08N 12.278214 15.127973 4.708701 -A09C 13.044264 18.507761 3.819832 -A10N 13.893640 18.830836 4.556150 -A11N 9.040236 19.938823 1.285161 -A12S 7.516734 19.307474 1.063005 -A13C 8.017762 17.654923 1.326998 -A14C 7.127464 16.567686 1.334031 -A15N 6.382597 15.666657 1.365681 -A01S 18.511427 20.980572 -4.315925 -A02C 17.529625 19.537479 -4.530684 -A03C 18.039909 18.212329 -4.568640 -A04S 19.766287 17.822476 -4.374495 -A05C 20.206840 19.066789 -3.186103 -A06C 19.692804 20.334421 -3.155545 -A07C 20.090567 21.260052 -2.158266 -A08N 20.417468 22.045977 -1.354524 -A09C 21.183518 18.666189 -2.243393 -A10N 22.032894 18.343114 -1.507075 -A11N 17.179490 17.235127 -4.778064 -A12S 15.655988 17.866476 -5.000220 -A13C 16.157016 19.519027 -4.736227 -A14C 15.266718 20.606264 -4.729194 -A15N 14.521851 21.507293 -4.697544 -A01S 13.632627 24.360022 -1.747300 -A02C 14.614429 22.916929 -1.532541 -A03C 14.104145 21.591779 -1.494585 -A04S 12.377767 21.201926 -1.688730 -A05C 11.937214 22.446239 -2.877122 -A06C 12.451250 23.713871 -2.907680 -A07C 12.053487 24.639502 -3.904959 -A08N 11.726586 25.425427 -4.708701 -A09C 10.960536 22.045639 -3.819832 -A10N 10.111160 21.722564 -4.556150 -A11N 14.964564 20.614577 -1.285161 -A12S 16.488066 21.245926 -1.063005 -A13C 15.987038 22.898477 -1.326998 -A14C 16.877336 23.985714 -1.334031 -A15N 17.622203 24.886743 -1.365681 -A01S 1.217266 19.572828 16.442375 -A02C 2.199068 21.015921 16.657134 -A03C 1.688784 22.341071 16.695090 -A04S -0.037594 22.730924 16.500945 -A05C -0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - -Fragment XXII_exp_N2_1_L - Atom A01S -12.300278 -1.330125 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C -10.444942 1.396925 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C -11.409239 3.901095 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S -14.671620 4.637811 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C -15.504144 2.286400 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C -14.532757 -0.109077 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C -15.284420 -1.858266 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N -15.902174 -3.343449 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C -17.349798 3.043424 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N -18.954886 3.653948 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N -9.783282 5.747739 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S -6.904281 4.554663 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.851087 1.431794 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C -6.168667 -0.622786 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N -4.761073 -2.325484 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -12.300278 -1.330125 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -10.444942 1.396925 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -11.409239 3.901095 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -14.671620 4.637811 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -15.504144 2.286400 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -14.532757 -0.109077 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -15.284420 -1.858266 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -15.902174 -3.343449 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -17.349798 3.043424 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -18.954886 3.653948 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -9.783282 5.747739 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -6.904281 4.554663 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.851087 1.431794 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -6.168667 -0.622786 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -4.761073 -2.325484 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -11.372610 0.033400 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -10.927090 2.649010 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -13.040429 4.269453 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -15.087882 3.462105 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -13.416518 -0.719601 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -15.018451 1.088662 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -14.908589 -0.983671 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -15.593297 -2.600857 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -16.426971 2.664912 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -18.152342 3.348686 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -10.596260 4.824417 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -8.343782 5.151201 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -9.148014 1.414360 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -7.377684 2.993229 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -7.009877 0.404504 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -5.464870 -1.474135 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -11.016969 2.599261 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -18.521619 2.944467 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 -1.764403 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -16.153618 -2.579263 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 0.880237 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 4.885969 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 4.722878 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 0.145353 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 4.209593 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 2.687667 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 0.386808 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 -1.009688 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 1.392603 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 2.827740 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 3.349220 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 1.508206 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 -0.637174 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 1.263009 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 -2.848026 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 3.842599 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 -3.797662 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 5.183033 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 6.396648 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 4.288729 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 -1.596696 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 3.218967 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 -1.357463 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 3.897331 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 -3.027089 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 -1.150117 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 -1.946686 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 5.450007 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 4.529718 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 4.784860 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 -2.255167 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Ligand index 0 - -Fragment XXII_exp_N2_1_L - Atom A01S -3.080683 -7.716360 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C -4.936019 -4.989310 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C -3.971722 -2.485140 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.709341 -1.748424 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 0.123183 -4.099835 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C -0.848204 -6.495312 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.096541 -8.244501 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 0.521213 -9.729684 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 1.968837 -3.342811 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.573925 -2.732287 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N -5.597679 -0.638496 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S -8.476680 -1.831572 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.529874 -4.954441 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C -9.212293 -7.009021 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N -10.619888 -8.711719 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -3.080683 -7.716360 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -4.936019 -4.989310 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -3.971722 -2.485140 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.709341 -1.748424 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 0.123183 -4.099835 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -0.848204 -6.495312 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.096541 -8.244501 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 0.521213 -9.729684 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 1.968837 -3.342811 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.573925 -2.732287 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -5.597679 -0.638496 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -8.476680 -1.831572 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.529874 -4.954441 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -9.212293 -7.009021 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -10.619888 -8.711719 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.008351 -6.352835 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -4.453871 -3.737225 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -2.340532 -2.116782 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.293079 -2.924129 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -1.964443 -7.105836 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.362510 -5.297573 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.472372 -7.369906 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 0.212336 -8.987092 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 1.046010 -3.721323 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 2.771381 -3.037549 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -4.784700 -1.561818 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -7.037179 -1.235034 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -6.232947 -4.971875 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -8.003277 -3.393006 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -8.371084 -5.981731 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -9.916091 -7.860370 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -4.363992 -3.786974 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 3.140658 -3.441768 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 -8.150638 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.772657 -8.965498 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 -5.505998 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 -1.500266 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 -1.663357 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 -6.240882 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 -2.176641 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 -3.698568 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 -5.999427 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 -7.395923 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 -4.993632 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 -3.558495 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 -3.037015 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 -4.878029 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 -7.023409 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 -5.123226 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 -9.234261 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 -2.543636 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 -10.183897 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 -1.203202 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 0.010413 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 -2.097506 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 -7.982931 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 -3.167268 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 -7.743698 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 -2.488904 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 -9.413324 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 -7.536352 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 -8.332921 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 -0.936228 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 -1.856517 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 -1.601375 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 -8.641402 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 12.300278 1.330125 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 10.444942 -1.396925 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.409239 -3.901095 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 14.671620 -4.637811 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 15.504144 -2.286400 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 14.532757 0.109077 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 15.284420 1.858266 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.902174 3.343449 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 17.349798 -3.043424 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.954886 -3.653948 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.783282 -5.747739 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.904281 -4.554663 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.851087 -1.431794 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 6.168667 0.622786 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 4.761073 2.325484 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 12.300278 1.330125 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 10.444942 -1.396925 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 11.409239 -3.901095 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 14.671620 -4.637811 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 15.504144 -2.286400 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 14.532757 0.109077 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 15.284420 1.858266 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.902174 3.343449 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 17.349798 -3.043424 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.954886 -3.653948 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.783282 -5.747739 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.904281 -4.554663 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.851087 -1.431794 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 6.168667 0.622786 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 4.761073 2.325484 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.372610 -0.033400 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.927090 -2.649010 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 13.040429 -4.269453 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 15.087882 -3.462105 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 13.416518 0.719601 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 15.018451 -1.088662 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 14.908589 0.983671 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 15.593297 2.600857 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 16.426971 -2.664912 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 18.152342 -3.348686 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 10.596260 -4.824417 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 8.343782 -5.151201 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 9.148014 -1.414360 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.377684 -2.993229 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 7.009877 -0.404504 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 5.464870 1.474135 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.544201 -4.784860 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 18.188304 -3.897331 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 1.764335 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.248291 3.027089 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 -2.687667 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 -0.386808 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 -5.183033 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 -0.145353 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 -4.209593 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 1.009688 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 -2.599261 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 -1.263009 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 -1.508206 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 -2.827740 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 0.637174 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 -1.392603 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 -3.349220 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 -0.880237 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 2.848026 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 -3.842599 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 3.797662 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 -4.529717 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 -5.450007 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 -6.396648 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 1.150095 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 -2.944467 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 1.946686 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 -3.218967 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 2.255166 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 1.596786 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 1.357463 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 -4.288728 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 -4.722878 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 -4.885969 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 2.579264 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 3.080683 7.716360 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.936019 4.989310 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.971722 2.485140 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 0.709341 1.748424 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.123183 4.099835 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.848204 6.495312 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 0.096541 8.244501 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N -0.521213 9.729684 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C -1.968837 3.342811 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N -3.573925 2.732287 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 5.597679 0.638496 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 8.476680 1.831572 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.529874 4.954441 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 9.212293 7.009021 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 10.619888 8.711719 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 3.080683 7.716360 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.936019 4.989310 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.971722 2.485140 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 0.709341 1.748424 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.123183 4.099835 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 0.848204 6.495312 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 0.096541 8.244501 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -0.521213 9.729684 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -1.968837 3.342811 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -3.573925 2.732287 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 5.597679 0.638496 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 8.476680 1.831572 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.529874 4.954441 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 9.212293 7.009021 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 10.619888 8.711719 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 4.008351 6.352835 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 4.453871 3.737225 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 2.340532 2.116782 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 0.293079 2.924129 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.964443 7.105836 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 0.362510 5.297573 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 0.472372 7.369906 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.212336 8.987092 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.046010 3.721323 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -2.771381 3.037549 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.784700 1.561818 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 7.037179 1.235034 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 6.232947 4.971875 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 8.003277 3.393006 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 8.371084 5.981731 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.916091 7.860370 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 4.836760 1.601375 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -2.807344 2.488904 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 8.150570 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.132670 9.413324 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 3.698568 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 5.999427 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 1.203202 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 6.240882 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 2.176641 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 7.395923 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 3.786974 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 5.123226 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 4.878029 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 3.558495 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 7.023409 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 4.993632 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 3.037015 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 5.505998 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 9.234261 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 2.543636 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 10.183897 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 1.856518 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 0.936228 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 -0.010413 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 7.536330 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 3.441768 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 8.332921 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 3.167268 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 8.641401 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 7.983021 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 7.743698 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 2.097506 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 1.663357 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 1.500266 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 8.965499 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -20.380949 -1.330125 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C -18.525613 1.396925 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C -19.489910 3.901095 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -22.752291 4.637811 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -23.584815 2.286400 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C -22.613428 -0.109077 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -23.365091 -1.858266 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -23.982845 -3.343449 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -25.430469 3.043424 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -27.035557 3.653948 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N -17.863954 5.747739 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S -14.984952 4.554663 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.931758 1.431794 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C -14.249339 -0.622786 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N -12.841744 -2.325484 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -20.380949 -1.330125 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -18.525613 1.396925 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -19.489910 3.901095 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -22.752291 4.637811 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -23.584815 2.286400 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -22.613428 -0.109077 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -23.365091 -1.858266 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -23.982845 -3.343449 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -25.430469 3.043424 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -27.035557 3.653948 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -17.863954 5.747739 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -14.984952 4.554663 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.931758 1.431794 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -14.249339 -0.622786 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -12.841744 -2.325484 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -19.453281 0.033400 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -19.007761 2.649010 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -21.121100 4.269453 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -23.168553 3.462105 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -21.497189 -0.719601 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -23.099122 1.088662 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -22.989260 -0.983671 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -23.673968 -2.600857 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -24.507642 2.664912 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -26.233013 3.348686 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -18.676932 4.824417 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -16.424453 5.151201 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -17.228685 1.414360 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -15.458355 2.993229 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -15.090548 0.404504 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -13.545541 -1.474135 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -19.097640 2.599261 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -26.602290 2.944467 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 -1.764403 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -24.234289 -2.579263 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 0.880237 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 4.885969 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 4.722878 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 0.145353 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 4.209593 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 2.687667 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 0.386808 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 -1.009688 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 1.392603 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 2.827740 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 3.349220 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 1.508206 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 -0.637174 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 1.263009 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 -2.848026 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 3.842599 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 -3.797662 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 5.183033 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 6.396648 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 4.288729 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 -1.596696 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 3.218967 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 -1.357463 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 3.897331 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 -3.027089 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 -1.150117 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 -1.946686 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 5.450007 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 4.529718 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 4.784860 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 -2.255167 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -11.161354 -7.716360 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C -13.016690 -4.989310 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C -12.052393 -2.485140 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S -8.790012 -1.748424 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C -7.957488 -4.099835 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C -8.928875 -6.495312 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C -8.177212 -8.244501 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N -7.559458 -9.729684 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C -6.111834 -3.342811 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.506746 -2.732287 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N -13.678350 -0.638496 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S -16.557351 -1.831572 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.610545 -4.954441 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C -17.292965 -7.009021 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N -18.700559 -8.711719 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -11.161354 -7.716360 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -13.016690 -4.989310 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -12.052393 -2.485140 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -8.790012 -1.748424 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -7.957488 -4.099835 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -8.928875 -6.495312 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -8.177212 -8.244501 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -7.559458 -9.729684 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -6.111834 -3.342811 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.506746 -2.732287 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -13.678350 -0.638496 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -16.557351 -1.831572 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.610545 -4.954441 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -17.292965 -7.009021 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -18.700559 -8.711719 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -12.089022 -6.352835 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -12.534542 -3.737225 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -10.421203 -2.116782 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -8.373750 -2.924129 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -10.045114 -7.105836 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -8.443181 -5.297573 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -8.553043 -7.369906 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -7.868335 -8.987092 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -7.034661 -3.721323 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -5.309290 -3.037549 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -12.865372 -1.561818 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -15.117850 -1.235034 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -14.313618 -4.971875 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -16.083948 -3.393006 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -16.451755 -5.981731 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -17.996762 -7.860370 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -12.444663 -3.786974 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -4.940013 -3.441768 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 -8.150638 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.308014 -8.965498 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 -5.505998 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 -1.500266 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 -1.663357 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 -6.240882 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 -2.176641 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 -3.698568 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 -5.999427 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 -7.395923 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 -4.993632 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 -3.558495 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 -3.037015 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 -4.878029 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 -7.023409 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 -5.123226 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 -9.234261 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 -2.543636 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 -10.183897 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 -1.203202 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 0.010413 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 -2.097506 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 -7.982931 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 -3.167268 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 -7.743698 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 -2.488904 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 -9.413324 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 -7.536352 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 -8.332921 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 -0.936228 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 -1.856517 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 -1.601375 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 -8.641402 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 4.219605 1.330125 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 2.364270 -1.396926 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.328568 -3.901096 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 6.590950 -4.637810 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.423473 -2.286399 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 6.452084 0.109078 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.203746 1.858268 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 7.821499 3.343451 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 9.269126 -3.043422 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 10.874214 -3.653944 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 1.702613 -5.747741 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S -1.176389 -4.554665 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.229585 -1.431796 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C -1.912005 0.622783 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N -3.319600 2.325480 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 4.219605 1.330125 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 2.364270 -1.396926 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.328568 -3.901096 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 6.590950 -4.637810 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.423473 -2.286399 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 6.452084 0.109078 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.203746 1.858268 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 7.821499 3.343451 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 9.269126 -3.043422 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 10.874214 -3.653944 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 1.702613 -5.747741 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -1.176389 -4.554665 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.229585 -1.431796 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -1.912005 0.622783 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -3.319600 2.325480 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.291938 -0.033400 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 2.846419 -2.649011 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 4.959759 -4.269453 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.007211 -3.462104 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 5.335845 0.719602 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 6.937778 -1.088660 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 6.827915 0.983673 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.512622 2.600859 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 8.346300 -2.664910 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 10.071670 -3.348683 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 2.515590 -4.824418 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 0.263112 -5.151203 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 1.067343 -1.414361 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.702987 -2.993231 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 -1.070795 -0.404507 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -2.615803 1.474132 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 2.463531 -4.784861 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 10.107633 -3.897328 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 1.764332 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 7.167617 3.027091 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 -2.687665 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 -0.386810 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 -5.183035 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 -0.145353 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 -4.209593 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 1.009690 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 -2.599261 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 -1.263007 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 -1.508207 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 -2.827742 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 0.637175 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 -1.392605 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 -3.349219 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 -0.880236 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 2.848022 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 -3.842595 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 3.797665 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 -4.529720 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 -5.450006 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 -6.396649 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 1.150091 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 -2.944464 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 1.946686 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 -3.218964 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 2.255168 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 1.596783 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 1.357463 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 -4.288727 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 -4.722881 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 -4.885970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 2.579266 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S -4.999989 7.716360 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C -3.144653 4.989309 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C -4.108951 2.485139 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S -7.371333 1.748425 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C -8.203856 4.099836 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C -7.232468 6.495313 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C -7.984129 8.244503 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N -8.601882 9.729686 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C -10.049510 3.342813 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N -11.654598 2.732291 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N -2.482996 0.638494 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 0.396006 1.831570 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.550798 4.954439 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 1.131622 7.009018 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 2.539217 8.711715 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -4.999989 7.716360 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -3.144653 4.989309 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C -4.108951 2.485139 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -7.371333 1.748425 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -8.203856 4.099836 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C -7.232468 6.495313 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -7.984129 8.244503 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -8.601882 9.729686 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -10.049510 3.342813 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -11.654598 2.732291 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -2.482996 0.638494 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 0.396006 1.831570 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.550798 4.954439 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 1.131622 7.009018 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 2.539217 8.711715 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.072321 6.352835 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -3.626802 3.737224 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -5.740142 2.116782 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -7.787594 2.924131 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -6.116228 7.105837 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -7.718162 5.297575 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 -7.608298 7.369908 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -8.293006 8.987094 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -9.126683 3.721325 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -10.852054 3.037552 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -3.295974 1.561817 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 -1.043495 1.235032 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -1.847726 4.971874 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.077396 3.393004 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 0.290412 5.981728 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 1.835420 7.860367 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -3.243914 1.601374 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -10.888016 2.488907 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 8.150567 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.948000 9.413326 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 3.698570 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 5.999425 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 1.203200 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 6.240882 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 2.176642 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 7.395925 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 3.786974 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 5.123228 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 4.878028 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 3.558492 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 7.023410 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 4.993630 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 3.037016 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 5.505999 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 9.234257 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 2.543640 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 10.183899 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 1.856515 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 0.936229 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 -0.010414 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 7.536326 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 3.441771 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 8.332921 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 3.167271 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 8.641403 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 7.983018 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 7.743698 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 2.097508 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 1.663354 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 1.500265 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 8.965501 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -12.300278 11.442345 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C -10.444942 14.169395 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C -11.409239 16.673565 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S -14.671620 17.410281 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C -15.504144 15.058870 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C -14.532757 12.663393 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C -15.284420 10.914204 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N -15.902174 9.429021 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C -17.349798 15.815894 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N -18.954886 16.426418 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N -9.783282 18.520209 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S -6.904281 17.327133 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.851087 14.204264 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C -6.168667 12.149684 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N -4.761073 10.446986 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -12.300278 11.442345 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -10.444942 14.169395 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -11.409239 16.673565 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -14.671620 17.410281 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -15.504144 15.058870 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -14.532757 12.663393 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -15.284420 10.914204 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -15.902174 9.429021 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -17.349798 15.815894 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -18.954886 16.426418 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -9.783282 18.520209 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -6.904281 17.327133 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.851087 14.204264 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -6.168667 12.149684 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -4.761073 10.446986 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -11.372610 12.805870 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -10.927090 15.421480 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -13.040429 17.041923 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -15.087882 16.234575 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -13.416518 12.052869 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -15.018451 13.861131 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -14.908589 11.788798 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -15.593297 10.171613 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -16.426971 15.437382 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -18.152342 16.121156 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -10.596260 17.596887 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -8.343782 17.923671 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -9.148014 14.186830 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -7.377684 15.765698 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -7.009877 13.176974 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -5.464870 11.298335 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -11.016969 15.371730 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -18.521619 15.716937 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 11.008067 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -16.153618 10.193207 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 13.652707 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 17.658439 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 17.495348 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 12.917822 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 16.982063 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 15.460137 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 13.159277 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 11.762781 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 14.165073 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 15.600210 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 16.121690 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 14.280676 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 12.135296 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 14.035478 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 9.924444 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 16.615069 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 8.974808 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 17.955503 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 19.169118 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 17.061198 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 11.175774 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 15.991437 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 11.415007 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 16.669800 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 9.745380 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 11.622353 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 10.825784 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 18.222477 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 17.302188 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 17.557330 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 10.517303 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -3.080683 5.056110 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C -4.936019 7.783160 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C -3.971722 10.287330 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.709341 11.024046 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 0.123183 8.672635 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C -0.848204 6.277158 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.096541 4.527969 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 0.521213 3.042786 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 1.968837 9.429659 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.573925 10.040183 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N -5.597679 12.133974 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S -8.476680 10.940898 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.529874 7.818029 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C -9.212293 5.763449 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N -10.619888 4.060751 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -3.080683 5.056110 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -4.936019 7.783160 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -3.971722 10.287330 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.709341 11.024046 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 0.123183 8.672635 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -0.848204 6.277158 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.096541 4.527969 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 0.521213 3.042786 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 1.968837 9.429659 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.573925 10.040183 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -5.597679 12.133974 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -8.476680 10.940898 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.529874 7.818029 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -9.212293 5.763449 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -10.619888 4.060751 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.008351 6.419635 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -4.453871 9.035245 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -2.340532 10.655688 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.293079 9.848340 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -1.964443 5.666634 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.362510 7.474897 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.472372 5.402564 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 0.212336 3.785378 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 1.046010 9.051147 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 2.771381 9.734921 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -4.784700 11.210652 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -7.037179 11.537436 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -6.232947 7.800595 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -8.003277 9.379463 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -8.371084 6.790739 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -9.916091 4.912100 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -4.363992 8.985495 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 3.140658 9.330702 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 4.621832 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.772657 3.806972 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 7.266472 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 11.272204 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 11.109113 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 6.531587 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 10.595828 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 9.073902 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 6.773043 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 5.376546 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 7.778838 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 9.213975 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 9.735455 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 7.894441 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 5.749061 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 7.649243 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 3.538209 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 10.228834 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 2.588573 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 11.569268 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 12.782883 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 10.674963 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 4.789539 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 9.605202 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 5.028772 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 10.283566 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 3.359146 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 5.236118 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 4.439549 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 11.836242 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 10.915953 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 11.171095 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 4.131068 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 12.300278 14.102595 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 10.444942 11.375545 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.409239 8.871374 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 14.671620 8.134659 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 15.504144 10.486070 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 14.532757 12.881547 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 15.284420 14.630736 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.902174 16.115919 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 17.349798 9.729046 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.954886 9.118522 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.783282 7.024730 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.904281 8.217807 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.851087 11.340676 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 6.168667 13.395256 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 4.761073 15.097954 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 12.300278 14.102595 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 10.444942 11.375545 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 11.409239 8.871374 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 14.671620 8.134659 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 15.504144 10.486070 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 14.532757 12.881547 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 15.284420 14.630736 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.902174 16.115919 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 17.349798 9.729046 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.954886 9.118522 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.783282 7.024730 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.904281 8.217807 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.851087 11.340676 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 6.168667 13.395256 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 4.761073 15.097954 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.372610 12.739070 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.927090 10.123460 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 13.040429 8.503017 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 15.087882 9.310364 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 13.416518 13.492071 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 15.018451 11.683808 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 14.908589 13.756141 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 15.593297 15.373327 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 16.426971 10.107558 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 18.152342 9.423784 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 10.596260 7.948052 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 8.343782 7.621269 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 9.148014 11.358110 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.377684 9.779241 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 7.009877 12.367966 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 5.464870 14.246605 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.544201 7.987610 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 18.188304 8.875139 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 14.536805 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.248291 15.799559 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 10.084803 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 12.385662 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 7.589437 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 12.627117 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 8.562876 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 13.782158 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 10.173209 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 11.509461 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 11.264264 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 9.944730 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 13.409644 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 11.379867 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 9.423250 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 11.892233 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 15.620496 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 8.929871 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 16.570132 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 8.242753 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 7.322463 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 6.375822 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 13.922565 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 9.828003 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 14.719156 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 9.553503 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 15.027636 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 14.369256 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 14.129933 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 8.483741 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 8.049592 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 7.886501 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 15.351734 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 3.080683 20.488830 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.936019 17.761780 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.971722 15.257609 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 0.709341 14.520894 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.123183 16.872305 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.848204 19.267782 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 0.096541 21.016971 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N -0.521213 22.502154 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C -1.968837 16.115280 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N -3.573925 15.504757 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 5.597679 13.410965 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 8.476680 14.604042 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.529874 17.726911 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 9.212293 19.781491 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 10.619888 21.484189 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 3.080683 20.488830 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.936019 17.761780 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.971722 15.257609 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 0.709341 14.520894 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.123183 16.872305 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 0.848204 19.267782 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 0.096541 21.016971 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -0.521213 22.502154 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -1.968837 16.115280 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -3.573925 15.504757 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 5.597679 13.410965 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 8.476680 14.604042 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.529874 17.726911 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 9.212293 19.781491 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 10.619888 21.484189 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 4.008351 19.125305 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 4.453871 16.509695 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 2.340532 14.889252 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 0.293079 15.696599 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.964443 19.878306 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 0.362510 18.070043 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 0.472372 20.142376 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.212336 21.759562 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.046010 16.493793 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -2.771381 15.810019 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.784700 14.334287 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 7.037179 14.007504 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 6.232947 17.744345 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 8.003277 16.165476 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 8.371084 18.754201 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.916091 20.632840 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 4.836760 14.373845 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -2.807344 15.261374 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 20.923040 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.132670 22.185794 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 16.471038 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 18.771897 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 13.975671 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 19.013352 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 14.949111 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 20.168393 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 16.559444 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 17.895696 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 17.650499 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 16.330965 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 19.795879 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 17.766102 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 15.809485 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 18.278468 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 22.006731 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 15.316106 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 22.956367 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 14.628988 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 13.708698 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 12.762057 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 20.308800 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 16.214238 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 21.105391 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 15.939738 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 21.413871 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 20.755491 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 20.516167 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 14.869976 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 14.435827 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 14.272736 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 21.737969 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -20.380949 11.442345 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C -18.525613 14.169395 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C -19.489910 16.673565 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -22.752291 17.410281 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -23.584815 15.058870 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C -22.613428 12.663393 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -23.365091 10.914204 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -23.982845 9.429021 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -25.430469 15.815894 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -27.035557 16.426418 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N -17.863954 18.520209 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S -14.984952 17.327133 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.931758 14.204264 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C -14.249339 12.149684 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N -12.841744 10.446986 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -20.380949 11.442345 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -18.525613 14.169395 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -19.489910 16.673565 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -22.752291 17.410281 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -23.584815 15.058870 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -22.613428 12.663393 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -23.365091 10.914204 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -23.982845 9.429021 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -25.430469 15.815894 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -27.035557 16.426418 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -17.863954 18.520209 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -14.984952 17.327133 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.931758 14.204264 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -14.249339 12.149684 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -12.841744 10.446986 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -19.453281 12.805870 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -19.007761 15.421480 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -21.121100 17.041923 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -23.168553 16.234575 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -21.497189 12.052869 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -23.099122 13.861131 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -22.989260 11.788798 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -23.673968 10.171613 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -24.507642 15.437382 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -26.233013 16.121156 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -18.676932 17.596887 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -16.424453 17.923671 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -17.228685 14.186830 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -15.458355 15.765698 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -15.090548 13.176974 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -13.545541 11.298335 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -19.097640 15.371730 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -26.602290 15.716937 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 11.008067 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -24.234289 10.193207 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 13.652707 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 17.658439 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 17.495348 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 12.917822 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 16.982063 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 15.460137 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 13.159277 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 11.762781 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 14.165073 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 15.600210 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 16.121690 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 14.280676 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 12.135296 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 14.035478 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 9.924444 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 16.615069 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 8.974808 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 17.955503 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 19.169118 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 17.061198 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 11.175774 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 15.991437 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 11.415007 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 16.669800 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 9.745380 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 11.622353 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 10.825784 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 18.222477 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 17.302188 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 17.557330 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 10.517303 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -11.161354 5.056110 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C -13.016690 7.783160 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C -12.052393 10.287330 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S -8.790012 11.024046 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C -7.957488 8.672635 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C -8.928875 6.277158 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C -8.177212 4.527969 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N -7.559458 3.042786 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C -6.111834 9.429659 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.506746 10.040183 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N -13.678350 12.133974 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S -16.557351 10.940898 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.610545 7.818029 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C -17.292965 5.763449 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N -18.700559 4.060751 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -11.161354 5.056110 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -13.016690 7.783160 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -12.052393 10.287330 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -8.790012 11.024046 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -7.957488 8.672635 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -8.928875 6.277158 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -8.177212 4.527969 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -7.559458 3.042786 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -6.111834 9.429659 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.506746 10.040183 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -13.678350 12.133974 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -16.557351 10.940898 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.610545 7.818029 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -17.292965 5.763449 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -18.700559 4.060751 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -12.089022 6.419635 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -12.534542 9.035245 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -10.421203 10.655688 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -8.373750 9.848340 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -10.045114 5.666634 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -8.443181 7.474897 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -8.553043 5.402564 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -7.868335 3.785378 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -7.034661 9.051147 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -5.309290 9.734921 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -12.865372 11.210652 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -15.117850 11.537436 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -14.313618 7.800595 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -16.083948 9.379463 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -16.451755 6.790739 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -17.996762 4.912100 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -12.444663 8.985495 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -4.940013 9.330702 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 4.621832 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.308014 3.806972 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 7.266472 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 11.272204 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 11.109113 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 6.531587 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 10.595828 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 9.073902 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 6.773043 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 5.376546 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 7.778838 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 9.213975 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 9.735455 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 7.894441 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 5.749061 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 7.649243 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 3.538209 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 10.228834 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 2.588573 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 11.569268 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 12.782883 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 10.674963 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 4.789539 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 9.605202 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 5.028772 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 10.283566 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 3.359146 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 5.236118 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 4.439549 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 11.836242 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 10.915953 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 11.171095 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 4.131068 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 4.219605 14.102595 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 2.364270 11.375544 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.328568 8.871374 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 6.590950 8.134660 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.423473 10.486071 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 6.452084 12.881548 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.203746 14.630737 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 7.821499 16.115921 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 9.269126 9.729048 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 10.874214 9.118526 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 1.702613 7.024729 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S -1.176389 8.217805 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.229585 11.340674 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C -1.912005 13.395253 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N -3.319600 15.097950 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 4.219605 14.102595 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 2.364270 11.375544 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.328568 8.871374 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 6.590950 8.134660 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.423473 10.486071 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 6.452084 12.881548 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.203746 14.630737 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 7.821499 16.115921 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 9.269126 9.729048 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 10.874214 9.118526 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 1.702613 7.024729 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -1.176389 8.217805 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.229585 11.340674 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -1.912005 13.395253 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -3.319600 15.097950 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.291938 12.739070 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 2.846419 10.123459 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 4.959759 8.503017 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.007211 9.310366 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 5.335845 13.492072 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 6.937778 11.683810 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 6.827915 13.756143 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.512622 15.373329 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 8.346300 10.107560 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 10.071670 9.423787 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 2.515590 7.948052 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 0.263112 7.621267 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 1.067343 11.358109 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.702987 9.779239 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 -1.070795 12.367963 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -2.615803 14.246601 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 2.463531 7.987609 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 10.107633 8.875142 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 14.536802 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 7.167617 15.799561 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 10.084805 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 12.385660 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 7.589435 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 12.627117 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 8.562877 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 13.782160 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 10.173209 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 11.509463 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 11.264263 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 9.944727 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 13.409645 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 11.379865 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 9.423251 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 11.892234 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 15.620492 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 8.929875 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 16.570134 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 8.242750 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 7.322464 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 6.375821 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 13.922561 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 9.828006 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 14.719156 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 9.553506 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 15.027638 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 14.369253 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 14.129933 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 8.483743 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 8.049589 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 7.886500 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 15.351736 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S -4.999989 20.488830 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C -3.144653 17.761779 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C -4.108951 15.257609 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S -7.371333 14.520895 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C -8.203856 16.872306 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C -7.232468 19.267783 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C -7.984129 21.016972 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N -8.601882 22.502156 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C -10.049510 16.115283 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N -11.654598 15.504761 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N -2.482996 13.410964 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 0.396006 14.604039 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.550798 17.726909 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 1.131622 19.781488 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 2.539217 21.484185 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -4.999989 20.488830 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -3.144653 17.761779 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C -4.108951 15.257609 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -7.371333 14.520895 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -8.203856 16.872306 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C -7.232468 19.267783 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -7.984129 21.016972 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -8.601882 22.502156 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -10.049510 16.115283 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -11.654598 15.504761 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -2.482996 13.410964 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 0.396006 14.604039 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.550798 17.726909 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 1.131622 19.781488 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 2.539217 21.484185 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.072321 19.125305 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -3.626802 16.509694 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -5.740142 14.889252 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -7.787594 15.696601 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -6.116228 19.878307 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -7.718162 18.070045 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 -7.608298 20.142378 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -8.293006 21.759564 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -9.126683 16.493795 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -10.852054 15.810022 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -3.295974 14.334287 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 -1.043495 14.007502 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -1.847726 17.744344 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.077396 16.165474 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 0.290412 18.754198 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 1.835420 20.632836 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -3.243914 14.373844 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -10.888016 15.261377 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 20.923037 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.948000 22.185796 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 16.471040 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 18.771895 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 13.975670 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 19.013352 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 14.949112 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 20.168395 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 16.559444 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 17.895698 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 17.650498 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 16.330962 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 19.795880 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 17.766100 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 15.809486 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 18.278469 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 22.006727 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 15.316110 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 22.956369 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 14.628985 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 13.708699 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 12.762056 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 20.308796 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 16.214241 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 21.105391 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 15.939741 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 21.413873 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 20.755488 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 20.516168 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 14.869978 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 14.435824 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 14.272735 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 21.737971 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -12.300278 24.214814 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C -10.444942 26.941865 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C -11.409239 29.446035 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S -14.671620 30.182751 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C -15.504144 27.831340 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C -14.532757 25.435863 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C -15.284420 23.686674 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N -15.902174 22.201491 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C -17.349798 28.588364 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N -18.954886 29.198887 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N -9.783282 31.292679 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S -6.904281 30.099603 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.851087 26.976734 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C -6.168667 24.922154 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N -4.761073 23.219456 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -12.300278 24.214814 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -10.444942 26.941865 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -11.409239 29.446035 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -14.671620 30.182751 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -15.504144 27.831340 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -14.532757 25.435863 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -15.284420 23.686674 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -15.902174 22.201491 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -17.349798 28.588364 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -18.954886 29.198887 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -9.783282 31.292679 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -6.904281 30.099603 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.851087 26.976734 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -6.168667 24.922154 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -4.761073 23.219456 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -11.372610 25.578340 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -10.927090 28.193950 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -13.040429 29.814393 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -15.087882 29.007045 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -13.416518 24.825339 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -15.018451 26.633601 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -14.908589 24.561268 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -15.593297 22.944082 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -16.426971 28.209852 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -18.152342 28.893626 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -10.596260 30.369357 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -8.343782 30.696141 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -9.148014 26.959299 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -7.377684 28.538168 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -7.009877 25.949444 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -5.464870 24.070805 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -11.016969 28.144200 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -18.521619 28.489407 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 23.780537 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -16.153618 22.965676 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 26.425177 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 30.430909 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 30.267818 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 25.690292 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 29.754533 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 28.232607 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 25.931747 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 24.535251 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 26.937543 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 28.372680 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 28.894160 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 27.053146 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 24.907766 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 26.807948 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 22.696914 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 29.387539 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 21.747277 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 30.727973 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 31.941587 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 29.833668 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 23.948244 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 28.763906 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 24.187477 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 29.442270 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 22.517850 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 24.394823 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 23.598254 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 30.994947 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 30.074657 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 30.329800 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 23.289773 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -3.080683 17.828580 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C -4.936019 20.555630 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C -3.971722 23.059800 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.709341 23.796516 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 0.123183 21.445105 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C -0.848204 19.049628 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.096541 17.300439 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 0.521213 15.815256 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 1.968837 22.202129 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.573925 22.812652 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N -5.597679 24.906444 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S -8.476680 23.713368 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.529874 20.590499 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C -9.212293 18.535919 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N -10.619888 16.833221 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -3.080683 17.828580 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -4.936019 20.555630 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -3.971722 23.059800 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.709341 23.796516 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 0.123183 21.445105 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -0.848204 19.049628 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.096541 17.300439 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 0.521213 15.815256 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 1.968837 22.202129 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.573925 22.812652 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -5.597679 24.906444 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -8.476680 23.713368 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.529874 20.590499 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -9.212293 18.535919 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -10.619888 16.833221 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.008351 19.192105 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -4.453871 21.807715 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -2.340532 23.428158 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.293079 22.620810 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -1.964443 18.439104 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.362510 20.247366 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.472372 18.175033 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 0.212336 16.557847 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 1.046010 21.823617 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 2.771381 22.507391 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -4.784700 23.983122 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -7.037179 24.309906 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -6.232947 20.573065 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -8.003277 22.151933 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -8.371084 19.563209 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -9.916091 17.684570 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -4.363992 21.757965 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 3.140658 22.103172 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 17.394302 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.772657 16.579441 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 20.038942 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 24.044674 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 23.881583 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 19.304057 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 23.368298 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 21.846372 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 19.545512 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 18.149016 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 20.551308 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 21.986445 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 22.507925 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 20.666911 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 18.521531 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 20.421713 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 16.310679 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 23.001304 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 15.361042 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 24.341738 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 25.555353 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 23.447433 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 17.562009 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 22.377672 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 17.801242 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 23.056035 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 16.131615 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 18.008588 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 17.212019 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 24.608712 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 23.688423 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 23.943565 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 16.903538 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 12.300278 26.875065 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 10.444942 24.148015 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.409239 21.643844 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 14.671620 20.907129 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 15.504144 23.258540 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 14.532757 25.654017 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 15.284420 27.403206 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.902174 28.888389 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 17.349798 22.501515 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.954886 21.890992 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.783282 19.797200 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.904281 20.990277 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.851087 24.113146 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 6.168667 26.167726 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 4.761073 27.870423 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 12.300278 26.875065 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 10.444942 24.148015 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 11.409239 21.643844 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 14.671620 20.907129 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 15.504144 23.258540 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 14.532757 25.654017 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 15.284420 27.403206 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.902174 28.888389 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 17.349798 22.501515 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.954886 21.890992 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.783282 19.797200 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.904281 20.990277 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.851087 24.113146 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 6.168667 26.167726 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 4.761073 27.870423 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.372610 25.511540 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.927090 22.895930 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 13.040429 21.275487 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 15.087882 22.082834 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 13.416518 26.264541 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 15.018451 24.456278 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 14.908589 26.528611 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 15.593297 28.145797 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 16.426971 22.880028 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 18.152342 22.196254 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 10.596260 20.720522 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 8.343782 20.393739 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 9.148014 24.130580 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.377684 22.551711 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 7.009877 25.140436 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 5.464870 27.019075 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.544201 20.760080 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 18.188304 21.647609 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 27.309275 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.248291 28.572029 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 22.857273 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 25.158132 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 20.361906 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 25.399587 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 21.335346 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 26.554628 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 22.945679 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 24.281931 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 24.036734 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 22.717200 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 26.182114 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 24.152337 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 22.195720 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 24.664703 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 28.392966 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 21.702341 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 29.342602 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 21.015222 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 20.094933 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 19.148292 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 26.695035 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 22.600473 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 27.491626 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 22.325973 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 27.800106 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 27.141726 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 26.902402 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 21.256211 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 20.822062 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 20.658971 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 28.124204 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 3.080683 33.261300 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.936019 30.534250 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.971722 28.030079 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 0.709341 27.293364 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.123183 29.644775 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.848204 32.040252 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 0.096541 33.789441 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N -0.521213 35.274624 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C -1.968837 28.887750 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N -3.573925 28.277227 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 5.597679 26.183435 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 8.476680 27.376512 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.529874 30.499380 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 9.212293 32.553961 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 10.619888 34.256658 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 3.080683 33.261300 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.936019 30.534250 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.971722 28.030079 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 0.709341 27.293364 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.123183 29.644775 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 0.848204 32.040252 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 0.096541 33.789441 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -0.521213 35.274624 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -1.968837 28.887750 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -3.573925 28.277227 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 5.597679 26.183435 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 8.476680 27.376512 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.529874 30.499380 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 9.212293 32.553961 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 10.619888 34.256658 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 4.008351 31.897775 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 4.453871 29.282165 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 2.340532 27.661722 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 0.293079 28.469069 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.964443 32.650776 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 0.362510 30.842513 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 0.472372 32.914846 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.212336 34.532032 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.046010 29.266262 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -2.771381 28.582489 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.784700 27.106757 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 7.037179 26.779974 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 6.232947 30.516815 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 8.003277 28.937946 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 8.371084 31.526671 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.916091 33.405309 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 4.836760 27.146314 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -2.807344 28.033844 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 33.695510 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.132670 34.958264 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 29.243508 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 31.544367 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 26.748141 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 31.785822 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 27.721581 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 32.940863 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 29.331914 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 30.668166 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 30.422969 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 29.103435 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 32.568349 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 30.538571 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 28.581955 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 31.050938 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 34.779201 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 28.088576 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 35.728837 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 27.401457 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 26.481168 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 25.534527 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 33.081270 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 28.986707 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 33.877861 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 28.712208 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 34.186341 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 33.527961 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 33.288637 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 27.642446 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 27.208297 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 27.045206 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 34.510439 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -20.380949 24.214814 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C -18.525613 26.941865 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C -19.489910 29.446035 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -22.752291 30.182751 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -23.584815 27.831340 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C -22.613428 25.435863 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -23.365091 23.686674 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -23.982845 22.201491 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -25.430469 28.588364 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -27.035557 29.198887 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N -17.863954 31.292679 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S -14.984952 30.099603 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.931758 26.976734 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C -14.249339 24.922154 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N -12.841744 23.219456 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -20.380949 24.214814 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -18.525613 26.941865 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -19.489910 29.446035 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -22.752291 30.182751 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -23.584815 27.831340 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -22.613428 25.435863 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -23.365091 23.686674 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -23.982845 22.201491 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -25.430469 28.588364 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -27.035557 29.198887 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -17.863954 31.292679 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -14.984952 30.099603 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.931758 26.976734 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -14.249339 24.922154 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -12.841744 23.219456 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -19.453281 25.578340 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -19.007761 28.193950 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -21.121100 29.814393 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -23.168553 29.007045 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -21.497189 24.825339 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -23.099122 26.633601 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -22.989260 24.561268 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -23.673968 22.944082 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -24.507642 28.209852 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -26.233013 28.893626 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -18.676932 30.369357 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -16.424453 30.696141 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -17.228685 26.959299 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -15.458355 28.538168 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -15.090548 25.949444 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -13.545541 24.070805 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -19.097640 28.144200 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -26.602290 28.489407 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 23.780537 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -24.234289 22.965676 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 26.425177 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 30.430909 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 30.267818 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 25.690292 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 29.754533 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 28.232607 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 25.931747 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 24.535251 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 26.937543 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 28.372680 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 28.894160 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 27.053146 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 24.907766 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 26.807948 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 22.696914 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 29.387539 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 21.747277 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 30.727973 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 31.941587 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 29.833668 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 23.948244 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 28.763906 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 24.187477 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 29.442270 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 22.517850 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 24.394823 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 23.598254 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 30.994947 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 30.074657 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 30.329800 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 23.289773 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -11.161354 17.828580 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C -13.016690 20.555630 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C -12.052393 23.059800 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S -8.790012 23.796516 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C -7.957488 21.445105 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C -8.928875 19.049628 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C -8.177212 17.300439 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N -7.559458 15.815256 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C -6.111834 22.202129 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.506746 22.812652 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N -13.678350 24.906444 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S -16.557351 23.713368 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.610545 20.590499 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C -17.292965 18.535919 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N -18.700559 16.833221 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -11.161354 17.828580 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -13.016690 20.555630 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -12.052393 23.059800 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -8.790012 23.796516 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -7.957488 21.445105 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -8.928875 19.049628 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -8.177212 17.300439 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -7.559458 15.815256 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -6.111834 22.202129 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.506746 22.812652 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -13.678350 24.906444 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -16.557351 23.713368 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.610545 20.590499 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -17.292965 18.535919 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -18.700559 16.833221 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -12.089022 19.192105 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -12.534542 21.807715 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -10.421203 23.428158 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -8.373750 22.620810 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -10.045114 18.439104 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -8.443181 20.247366 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -8.553043 18.175033 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -7.868335 16.557847 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -7.034661 21.823617 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -5.309290 22.507391 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -12.865372 23.983122 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -15.117850 24.309906 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -14.313618 20.573065 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -16.083948 22.151933 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -16.451755 19.563209 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -17.996762 17.684570 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -12.444663 21.757965 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -4.940013 22.103172 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 17.394302 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.308014 16.579441 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 20.038942 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 24.044674 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 23.881583 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 19.304057 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 23.368298 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 21.846372 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 19.545512 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 18.149016 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 20.551308 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 21.986445 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 22.507925 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 20.666911 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 18.521531 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 20.421713 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 16.310679 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 23.001304 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 15.361042 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 24.341738 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 25.555353 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 23.447433 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 17.562009 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 22.377672 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 17.801242 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 23.056035 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 16.131615 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 18.008588 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 17.212019 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 24.608712 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 23.688423 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 23.943565 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 16.903538 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 4.219605 26.875065 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 2.364270 24.148014 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.328568 21.643844 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 6.590950 20.907130 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.423473 23.258541 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 6.452084 25.654018 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.203746 27.403207 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 7.821499 28.888391 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 9.269126 22.501518 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 10.874214 21.890996 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 1.702613 19.797199 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S -1.176389 20.990274 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.229585 24.113143 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C -1.912005 26.167723 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N -3.319600 27.870420 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 4.219605 26.875065 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 2.364270 24.148014 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.328568 21.643844 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 6.590950 20.907130 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.423473 23.258541 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 6.452084 25.654018 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.203746 27.403207 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 7.821499 28.888391 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 9.269126 22.501518 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 10.874214 21.890996 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 1.702613 19.797199 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -1.176389 20.990274 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.229585 24.113143 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -1.912005 26.167723 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -3.319600 27.870420 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.291938 25.511540 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 2.846419 22.895929 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 4.959759 21.275487 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.007211 22.082836 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 5.335845 26.264542 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 6.937778 24.456280 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 6.827915 26.528613 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.512622 28.145799 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 8.346300 22.880030 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 10.071670 22.196257 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 2.515590 20.720522 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 0.263112 20.393737 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 1.067343 24.130579 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.702987 22.551709 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 -1.070795 25.140433 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -2.615803 27.019071 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 2.463531 20.760079 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 10.107633 21.647612 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 27.309272 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 7.167617 28.572031 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 22.857275 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 25.158130 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 20.361905 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 25.399587 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 21.335347 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 26.554630 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 22.945679 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 24.281933 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 24.036733 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 22.717197 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 26.182115 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 24.152335 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 22.195721 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 24.664704 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 28.392962 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 21.702344 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 29.342604 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 21.015220 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 20.094934 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 19.148291 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 26.695031 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 22.600476 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 27.491626 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 22.325976 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 27.800108 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 27.141723 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 26.902403 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 21.256212 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 20.822059 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 20.658970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 28.124206 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S -4.999989 33.261300 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C -3.144653 30.534249 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C -4.108951 28.030079 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S -7.371333 27.293365 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C -8.203856 29.644776 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C -7.232468 32.040253 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C -7.984129 33.789442 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N -8.601882 35.274626 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C -10.049510 28.887753 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N -11.654598 28.277231 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N -2.482996 26.183434 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 0.396006 27.376509 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.550798 30.499378 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 1.131622 32.553958 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 2.539217 34.256655 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -4.999989 33.261300 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -3.144653 30.534249 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C -4.108951 28.030079 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -7.371333 27.293365 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -8.203856 29.644776 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C -7.232468 32.040253 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -7.984129 33.789442 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -8.601882 35.274626 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -10.049510 28.887753 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -11.654598 28.277231 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -2.482996 26.183434 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 0.396006 27.376509 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.550798 30.499378 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 1.131622 32.553958 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 2.539217 34.256655 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.072321 31.897774 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -3.626802 29.282164 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -5.740142 27.661722 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -7.787594 28.469071 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -6.116228 32.650776 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -7.718162 30.842515 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 -7.608298 32.914848 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -8.293006 34.532034 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -9.126683 29.266265 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -10.852054 28.582492 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -3.295974 27.106757 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 -1.043495 26.779972 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -1.847726 30.516814 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.077396 28.937944 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 0.290412 31.526668 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 1.835420 33.405306 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -3.243914 27.146314 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -10.888016 28.033847 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 33.695507 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.948000 34.958265 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 29.243510 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 31.544365 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 26.748140 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 31.785822 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 27.721582 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 32.940865 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 29.331914 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 30.668167 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 30.422967 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 29.103432 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 32.568350 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 30.538570 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 28.581956 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 31.050939 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 34.779197 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 28.088579 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 35.728839 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 27.401455 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 26.481169 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 25.534526 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 33.081266 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 28.986711 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 33.877861 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 28.712211 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 34.186343 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 33.527958 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 33.288638 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 27.642447 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 27.208294 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 27.045205 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 34.510441 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -12.300278 36.987284 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C -10.444942 39.714335 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C -11.409239 42.218505 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S -14.671620 42.955220 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C -15.504144 40.603810 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C -14.532757 38.208333 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C -15.284420 36.459144 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N -15.902174 34.973961 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C -17.349798 41.360834 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N -18.954886 41.971357 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N -9.783282 44.065149 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S -6.904281 42.872073 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.851087 39.749204 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C -6.168667 37.694624 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N -4.761073 35.991926 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -12.300278 36.987284 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -10.444942 39.714335 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -11.409239 42.218505 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -14.671620 42.955220 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -15.504144 40.603810 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -14.532757 38.208333 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -15.284420 36.459144 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -15.902174 34.973961 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -17.349798 41.360834 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -18.954886 41.971357 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -9.783282 44.065149 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -6.904281 42.872073 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.851087 39.749204 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -6.168667 37.694624 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -4.761073 35.991926 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -11.372610 38.350810 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -10.927090 40.966420 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -13.040429 42.586863 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -15.087882 41.779515 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -13.416518 37.597809 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -15.018451 39.406071 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -14.908589 37.333738 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -15.593297 35.716552 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -16.426971 40.982322 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -18.152342 41.666096 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -10.596260 43.141827 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -8.343782 43.468611 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -9.148014 39.731769 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -7.377684 41.310638 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -7.009877 38.721914 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -5.464870 36.843275 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -11.016969 40.916670 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -18.521619 41.261877 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 36.553007 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -16.153618 35.738146 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 39.197647 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 43.203379 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 43.040288 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 38.462762 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 42.527003 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 41.005076 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 38.704217 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 37.307721 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 39.710013 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 41.145150 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 41.666630 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 39.825616 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 37.680236 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 39.580418 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 35.469384 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 42.160009 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 34.519747 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 43.500443 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 44.714057 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 42.606138 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 36.720714 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 41.536376 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 36.959947 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 42.214740 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 35.290320 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 37.167293 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 36.370723 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 43.767417 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 42.847127 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 43.102270 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 36.062243 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -3.080683 30.601049 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C -4.936019 33.328100 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C -3.971722 35.832270 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.709341 36.568986 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 0.123183 34.217575 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C -0.848204 31.822098 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.096541 30.072909 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 0.521213 28.587726 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 1.968837 34.974599 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.573925 35.585122 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N -5.597679 37.678914 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S -8.476680 36.485838 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C -7.529874 33.362969 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C -9.212293 31.308389 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N -10.619888 29.605691 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -3.080683 30.601049 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -4.936019 33.328100 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -3.971722 35.832270 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.709341 36.568986 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 0.123183 34.217575 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -0.848204 31.822098 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.096541 30.072909 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 0.521213 28.587726 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 1.968837 34.974599 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.573925 35.585122 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -5.597679 37.678914 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -8.476680 36.485838 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -7.529874 33.362969 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -9.212293 31.308389 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -10.619888 29.605691 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.008351 31.964575 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -4.453871 34.580185 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -2.340532 36.200628 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.293079 35.393280 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -1.964443 31.211574 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.362510 33.019836 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.472372 30.947503 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 0.212336 29.330317 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 1.046010 34.596087 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 2.771381 35.279861 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -4.784700 36.755592 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -7.037179 37.082376 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -6.232947 33.345534 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -8.003277 34.924403 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -8.371084 32.335679 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -9.916091 30.457040 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -4.363992 34.530435 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 3.140658 34.875642 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 30.166772 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.772657 29.351911 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 32.811412 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 36.817144 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 36.654053 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 32.076527 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 36.140768 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 34.618841 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 32.317982 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 30.921486 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 33.323778 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 34.758915 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 35.280395 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 33.439381 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 31.294001 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 33.194183 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 29.083149 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 35.773774 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 28.133512 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 37.114208 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 38.327822 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 36.219903 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 30.334479 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 35.150141 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 30.573712 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 35.828505 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 28.904085 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 30.781058 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 29.984488 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 37.381182 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 36.460892 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 36.716035 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 29.676008 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 12.300278 39.647535 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 10.444942 36.920485 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.409239 34.416314 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 14.671620 33.679599 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 15.504144 36.031010 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 14.532757 38.426487 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 15.284420 40.175676 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.902174 41.660859 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 17.349798 35.273985 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.954886 34.663462 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.783282 32.569670 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.904281 33.762747 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.851087 36.885615 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 6.168667 38.940195 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 4.761073 40.642893 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 12.300278 39.647535 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 10.444942 36.920485 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 11.409239 34.416314 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 14.671620 33.679599 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 15.504144 36.031010 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 14.532757 38.426487 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 15.284420 40.175676 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.902174 41.660859 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 17.349798 35.273985 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.954886 34.663462 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.783282 32.569670 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.904281 33.762747 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.851087 36.885615 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 6.168667 38.940195 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 4.761073 40.642893 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.372610 38.284010 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.927090 35.668399 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 13.040429 34.047957 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 15.087882 34.855304 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 13.416518 39.037011 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 15.018451 37.228748 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 14.908589 39.301081 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 15.593297 40.918267 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 16.426971 35.652497 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 18.152342 34.968724 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 10.596260 33.492992 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 8.343782 33.166209 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 9.148014 36.903050 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.377684 35.324181 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 7.009877 37.912905 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 5.464870 39.791544 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.544201 33.532549 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 18.188304 34.420079 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 40.081745 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.248291 41.344499 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 35.629743 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 37.930602 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 33.134376 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 38.172057 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 34.107816 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 39.327098 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 35.718149 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 37.054401 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 36.809204 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 35.489670 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 38.954584 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 36.924806 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 34.968190 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 37.437172 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 41.165436 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 34.474811 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 42.115072 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 33.787692 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 32.867403 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 31.920762 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 39.467504 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 35.372942 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 40.264096 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 35.098443 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 40.572576 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 39.914196 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 39.674872 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 34.028681 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 33.594532 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 33.431441 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 40.896674 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 3.080683 46.033770 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.936019 43.306720 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.971722 40.802549 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 0.709341 40.065834 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.123183 42.417244 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.848204 44.812722 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 0.096541 46.561911 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N -0.521213 48.047093 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C -1.968837 41.660220 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N -3.573925 41.049697 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 5.597679 38.955905 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 8.476680 40.148982 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.529874 43.271850 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 9.212293 45.326430 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 10.619888 47.029128 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 3.080683 46.033770 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.936019 43.306720 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.971722 40.802549 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 0.709341 40.065834 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.123183 42.417244 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 0.848204 44.812722 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 0.096541 46.561911 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -0.521213 48.047093 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -1.968837 41.660220 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -3.573925 41.049697 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 5.597679 38.955905 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 8.476680 40.148982 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.529874 43.271850 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 9.212293 45.326430 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 10.619888 47.029128 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 4.008351 44.670245 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 4.453871 42.054634 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 2.340532 40.434192 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 0.293079 41.241539 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.964443 45.423246 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 0.362510 43.614983 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 0.472372 45.687316 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.212336 47.304502 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.046010 42.038732 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -2.771381 41.354959 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.784700 39.879227 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 7.037179 39.552444 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 6.232947 43.289285 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 8.003277 41.710416 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 8.371084 44.299140 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.916091 46.177779 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 4.836760 39.918784 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -2.807344 40.806314 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 46.467980 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 0.132670 47.730734 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 42.015978 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 44.316837 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 39.520611 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 44.558292 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 40.494051 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 45.713333 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 42.104384 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 43.440636 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 43.195439 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 41.875905 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 45.340819 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 43.311041 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 41.354425 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 43.823407 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 47.551671 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 40.861046 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 48.501307 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 40.173927 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 39.253638 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 38.306997 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 45.853739 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 41.759177 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 46.650331 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 41.484678 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 46.958811 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 46.300431 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 46.061107 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 40.414916 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 39.980766 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 39.817676 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 47.282909 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -20.380949 36.987284 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C -18.525613 39.714335 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C -19.489910 42.218505 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -22.752291 42.955220 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -23.584815 40.603810 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C -22.613428 38.208333 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -23.365091 36.459144 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -23.982845 34.973961 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -25.430469 41.360834 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -27.035557 41.971357 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N -17.863954 44.065149 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S -14.984952 42.872073 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.931758 39.749204 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C -14.249339 37.694624 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N -12.841744 35.991926 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -20.380949 36.987284 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -18.525613 39.714335 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -19.489910 42.218505 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -22.752291 42.955220 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -23.584815 40.603810 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -22.613428 38.208333 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -23.365091 36.459144 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -23.982845 34.973961 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -25.430469 41.360834 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -27.035557 41.971357 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -17.863954 44.065149 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -14.984952 42.872073 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.931758 39.749204 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -14.249339 37.694624 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -12.841744 35.991926 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -19.453281 38.350810 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -19.007761 40.966420 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -21.121100 42.586863 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -23.168553 41.779515 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -21.497189 37.597809 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -23.099122 39.406071 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -22.989260 37.333738 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -23.673968 35.716552 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -24.507642 40.982322 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -26.233013 41.666096 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -18.676932 43.141827 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -16.424453 43.468611 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -17.228685 39.731769 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -15.458355 41.310638 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -15.090548 38.721914 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -13.545541 36.843275 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -19.097640 40.916670 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -26.602290 41.261877 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 36.553007 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -24.234289 35.738146 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 39.197647 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 43.203379 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 43.040288 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 38.462762 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 42.527003 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 41.005076 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 38.704217 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 37.307721 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 39.710013 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 41.145150 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 41.666630 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 39.825616 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 37.680236 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 39.580418 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 35.469384 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 42.160009 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 34.519747 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 43.500443 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 44.714057 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 42.606138 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 36.720714 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 41.536376 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 36.959947 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 42.214740 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 35.290320 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 37.167293 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 36.370723 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 43.767417 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 42.847127 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 43.102270 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 36.062243 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S -11.161354 30.601049 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C -13.016690 33.328100 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C -12.052393 35.832270 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S -8.790012 36.568986 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C -7.957488 34.217575 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C -8.928875 31.822098 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C -8.177212 30.072909 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N -7.559458 28.587726 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C -6.111834 34.974599 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.506746 35.585122 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N -13.678350 37.678914 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S -16.557351 36.485838 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C -15.610545 33.362969 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C -17.292965 31.308389 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N -18.700559 29.605691 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -11.161354 30.601049 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -13.016690 33.328100 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C -12.052393 35.832270 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -8.790012 36.568986 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -7.957488 34.217575 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C -8.928875 31.822098 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -8.177212 30.072909 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -7.559458 28.587726 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -6.111834 34.974599 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.506746 35.585122 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -13.678350 37.678914 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -16.557351 36.485838 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -15.610545 33.362969 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -17.292965 31.308389 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -18.700559 29.605691 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -12.089022 31.964575 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -12.534542 34.580185 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -10.421203 36.200628 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -8.373750 35.393280 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -10.045114 31.211574 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -8.443181 33.019836 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -8.553043 30.947503 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -7.868335 29.330317 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -7.034661 34.596087 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -5.309290 35.279861 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -12.865372 36.755592 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 -15.117850 37.082376 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -14.313618 33.345534 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -16.083948 34.924403 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 -16.451755 32.335679 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -17.996762 30.457040 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -12.444663 34.530435 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -4.940013 34.875642 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 30.166772 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.308014 29.351911 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 32.811412 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 36.817144 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 36.654053 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 32.076527 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 36.140768 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 34.618841 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 32.317982 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 30.921486 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 33.323778 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 34.758915 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 35.280395 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 33.439381 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 31.294001 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 33.194183 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 29.083149 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 35.773774 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 28.133512 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 37.114208 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 38.327822 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 36.219903 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 30.334479 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 35.150141 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 30.573712 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 35.828505 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 28.904085 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 30.781058 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 29.984488 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 37.381182 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 36.460892 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 36.716035 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 29.676008 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 4.219605 39.647535 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 2.364270 36.920484 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.328568 34.416314 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 6.590950 33.679600 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.423473 36.031011 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 6.452084 38.426488 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.203746 40.175677 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 7.821499 41.660861 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 9.269126 35.273988 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 10.874214 34.663465 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 1.702613 32.569669 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S -1.176389 33.762744 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.229585 36.885613 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C -1.912005 38.940193 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N -3.319600 40.642890 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 4.219605 39.647535 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 2.364270 36.920484 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 3.328568 34.416314 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 6.590950 33.679600 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.423473 36.031011 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 6.452084 38.426488 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.203746 40.175677 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 7.821499 41.660861 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 9.269126 35.273988 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 10.874214 34.663465 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 1.702613 32.569669 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S -1.176389 33.762744 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.229585 36.885613 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C -1.912005 38.940193 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N -3.319600 40.642890 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.291938 38.284009 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 2.846419 35.668399 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 4.959759 34.047957 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.007211 34.855306 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 5.335845 39.037011 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 6.937778 37.228750 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 6.827915 39.301083 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.512622 40.918269 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 8.346300 35.652500 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 10.071670 34.968727 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 2.515590 33.492991 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 0.263112 33.166207 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 1.067343 36.903049 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.702987 35.324179 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 -1.070795 37.912903 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 -2.615803 39.791541 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 2.463531 33.532549 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 10.107633 34.420082 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 40.081742 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 7.167617 41.344500 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 35.629745 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 37.930600 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 33.134375 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 38.172057 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 34.107816 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 39.327100 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 35.718149 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 37.054402 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 36.809202 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 35.489667 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 38.954584 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 36.924805 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 34.968191 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 37.437174 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 41.165432 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 34.474814 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 42.115074 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 33.787690 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 32.867404 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 31.920761 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 39.467501 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 35.372946 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 40.264096 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 35.098446 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 40.572578 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 39.914193 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 39.674873 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 34.028682 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 33.594529 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 33.431440 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 40.896676 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S -4.999989 46.033770 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C -3.144653 43.306719 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C -4.108951 40.802549 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S -7.371333 40.065835 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C -8.203856 42.417246 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C -7.232468 44.812723 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C -7.984129 46.561912 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N -8.601882 48.047096 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C -10.049510 41.660223 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N -11.654598 41.049700 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N -2.482996 38.955904 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 0.396006 40.148979 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C -0.550798 43.271848 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 1.131622 45.326428 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 2.539217 47.029125 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S -4.999989 46.033770 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C -3.144653 43.306719 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C -4.108951 40.802549 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -7.371333 40.065835 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -8.203856 42.417246 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C -7.232468 44.812723 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -7.984129 46.561912 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -8.601882 48.047096 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -10.049510 41.660223 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -11.654598 41.049700 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N -2.482996 38.955904 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 0.396006 40.148979 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C -0.550798 43.271848 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 1.131622 45.326428 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 2.539217 47.029125 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 -4.072321 44.670244 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 -3.626802 42.054634 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 -5.740142 40.434192 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -7.787594 41.241541 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 -6.116228 45.423246 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -7.718162 43.614984 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 -7.608298 45.687318 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -8.293006 47.304504 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -9.126683 42.038734 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -10.852054 41.354962 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 -3.295974 39.879226 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 -1.043495 39.552442 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 -1.847726 43.289284 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 -0.077396 41.710414 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 0.290412 44.299138 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 1.835420 46.177776 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords -3.243914 39.918783 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -10.888016 40.806317 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 46.467977 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -7.948000 47.730735 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 42.015980 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 44.316835 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 39.520610 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 44.558292 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 40.494051 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 45.713335 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 42.104384 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 43.440637 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 43.195437 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 41.875902 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 45.340819 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 43.311040 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 41.354426 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 43.823409 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 47.551667 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 40.861049 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 48.501309 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 40.173925 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 39.253639 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 38.306996 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 45.853736 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 41.759181 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 46.650331 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 41.484681 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 46.958813 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 46.300428 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 46.061107 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 40.414917 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 39.980764 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 39.817675 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 47.282911 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 10.380970 -1.330125 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 12.236307 1.396925 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.272010 3.901095 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 8.009629 4.637811 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.177104 2.286400 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 8.148492 -0.109077 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.396829 -1.858266 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 6.779075 -3.343449 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 5.331451 3.043424 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.726363 3.653948 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 12.897966 5.747739 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 15.776968 4.554663 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 14.830162 1.431794 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 16.512581 -0.622786 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 17.920176 -2.325484 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 10.380970 -1.330125 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 12.236307 1.396925 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 11.272010 3.901095 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 8.009629 4.637811 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.177104 2.286400 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 8.148492 -0.109077 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.396829 -1.858266 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 6.779075 -3.343449 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 5.331451 3.043424 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.726363 3.653948 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 12.897966 5.747739 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 15.776968 4.554663 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 14.830162 1.431794 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 16.512581 -0.622786 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 17.920176 -2.325484 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.308639 0.033400 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 11.754159 2.649010 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 9.640820 4.269453 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.593367 3.462105 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 9.264731 -0.719601 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 7.662798 1.088662 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 7.772660 -0.983671 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.087952 -2.600857 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 6.254278 2.664912 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 4.528907 3.348686 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 12.084988 4.824417 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 14.337467 5.151201 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 13.533235 1.414360 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 15.303565 2.993229 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 15.671372 0.404504 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 17.216379 -1.474135 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 11.664279 2.599261 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 4.159630 2.944467 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 -1.764403 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 6.527631 -2.579263 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 0.880237 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 4.885969 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 4.722878 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 0.145353 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 4.209593 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 2.687667 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 0.386808 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 -1.009688 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 1.392603 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 2.827740 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 3.349220 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 1.508206 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 -0.637174 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 1.263009 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 -2.848026 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 3.842599 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 -3.797662 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 5.183033 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 6.396648 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 4.288729 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 -1.596696 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 3.218967 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 -1.357463 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 3.897331 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 -3.027089 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 -1.150117 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 -1.946686 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 5.450007 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 4.529718 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 4.784860 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 -2.255167 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 19.600566 -7.716360 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 17.745230 -4.989310 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.709526 -2.485140 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 21.971908 -1.748424 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.804432 -4.099835 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 21.833045 -6.495312 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.584708 -8.244501 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 23.202461 -9.729684 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 24.650086 -3.342811 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 26.255174 -2.732287 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 17.083570 -0.638496 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 14.204569 -1.831572 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 15.151375 -4.954441 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 13.468955 -7.009021 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 12.061361 -8.711719 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 19.600566 -7.716360 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 17.745230 -4.989310 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 18.709526 -2.485140 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 21.971908 -1.748424 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.804432 -4.099835 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 21.833045 -6.495312 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.584708 -8.244501 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 23.202461 -9.729684 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 24.650086 -3.342811 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 26.255174 -2.732287 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 17.083570 -0.638496 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 14.204569 -1.831572 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 15.151375 -4.954441 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 13.468955 -7.009021 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 12.061361 -8.711719 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.672898 -6.352835 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 18.227378 -3.737225 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 20.340717 -2.116782 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.388170 -2.924129 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 20.716806 -7.105836 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 22.318739 -5.297573 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 22.208877 -7.369906 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.893585 -8.987092 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 23.727259 -3.721323 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 25.452630 -3.037549 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 17.896548 -1.561818 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 15.644070 -1.235034 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 16.448302 -4.971875 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 14.677972 -3.393006 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 14.310165 -5.981731 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 12.765158 -7.860370 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 18.317257 -3.786974 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 25.821907 -3.441768 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 -8.150638 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 23.453906 -8.965498 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 -5.505998 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 -1.500266 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 -1.663357 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 -6.240882 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 -2.176641 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 -3.698568 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 -5.999427 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 -7.395923 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 -4.993632 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 -3.558495 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 -3.037015 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 -4.878029 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 -7.023409 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 -5.123226 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 -9.234261 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 -2.543636 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 -10.183897 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 -1.203202 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 0.010413 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 -2.097506 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 -7.982931 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 -3.167268 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 -7.743698 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 -2.488904 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 -9.413324 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 -7.536352 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 -8.332921 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 -0.936228 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 -1.856517 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 -1.601375 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 -8.641402 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 34.981527 1.330125 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 33.126190 -1.396925 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 34.090487 -3.901095 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 37.352869 -4.637811 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 38.185393 -2.286400 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 37.214006 0.109077 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 37.965669 1.858266 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 38.583422 3.343449 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 40.031047 -3.043424 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 41.636135 -3.653948 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 32.464531 -5.747739 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 29.585530 -4.554663 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.532336 -1.431794 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 28.849916 0.622786 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 27.442322 2.325484 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 34.981527 1.330125 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 33.126190 -1.396925 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 34.090487 -3.901095 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 37.352869 -4.637811 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 38.185393 -2.286400 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 37.214006 0.109077 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 37.965669 1.858266 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 38.583422 3.343449 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 40.031047 -3.043424 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 41.636135 -3.653948 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 32.464531 -5.747739 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 29.585530 -4.554663 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.532336 -1.431794 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 28.849916 0.622786 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 27.442322 2.325484 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 34.053859 -0.033400 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 33.608339 -2.649010 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 35.721678 -4.269453 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 37.769131 -3.462105 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 36.097767 0.719601 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 37.699700 -1.088662 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 37.589838 0.983671 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 38.274546 2.600857 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 39.108220 -2.664912 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 40.833591 -3.348686 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 33.277509 -4.824417 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 31.025031 -5.151201 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 31.829263 -1.414360 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.058933 -2.993229 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 29.691126 -0.404504 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 28.146119 1.474135 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 33.225449 -4.784860 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 40.869553 -3.897331 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 1.764335 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 37.929540 3.027089 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 -2.687667 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 -0.386808 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 -5.183033 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 -0.145353 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 -4.209593 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 1.009688 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 -2.599261 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 -1.263009 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 -1.508206 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 -2.827740 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 0.637174 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 -1.392603 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 -3.349220 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 -0.880237 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 2.848026 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 -3.842599 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 3.797662 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 -4.529717 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 -5.450007 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 -6.396648 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 1.150095 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 -2.944467 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 1.946686 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 -3.218967 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 2.255166 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 1.596786 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 1.357463 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 -4.288728 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 -4.722878 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 -4.885969 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 2.579264 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 25.761931 7.716360 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 27.617268 4.989310 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.652971 2.485140 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 23.390590 1.748424 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.558065 4.099835 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 23.529453 6.495312 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.777789 8.244501 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 22.160036 9.729684 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 20.712412 3.342811 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 19.107324 2.732287 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 28.278927 0.638496 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 31.157929 1.831572 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.211123 4.954441 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 31.893542 7.009021 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 33.301137 8.711719 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 25.761931 7.716360 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 27.617268 4.989310 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.652971 2.485140 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 23.390590 1.748424 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.558065 4.099835 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 23.529453 6.495312 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.777789 8.244501 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 22.160036 9.729684 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 20.712412 3.342811 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 19.107324 2.732287 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 28.278927 0.638496 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 31.157929 1.831572 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.211123 4.954441 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 31.893542 7.009021 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 33.301137 8.711719 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 26.689600 6.352835 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 27.135120 3.737225 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 25.021781 2.116782 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.974328 2.924129 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 24.645692 7.105836 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 23.043759 5.297573 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 23.153621 7.369906 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.468913 8.987092 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 21.635238 3.721323 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 19.909868 3.037549 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 27.465949 1.561818 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 29.718428 1.235034 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 28.914196 4.971875 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.684526 3.393006 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 31.052333 5.981731 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 32.597340 7.860370 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 27.518009 1.601375 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 19.873905 2.488904 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 8.150570 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 22.813919 9.413324 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 3.698568 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 5.999427 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 1.203202 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 6.240882 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 2.176641 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 7.395923 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 3.786974 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 5.123226 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 4.878029 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 3.558495 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 7.023409 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 4.993632 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 3.037015 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 5.505998 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 9.234261 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 2.543636 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 10.183897 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 1.856518 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 0.936228 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 -0.010413 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 7.536330 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 3.441768 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 8.332921 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 3.167268 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 8.641401 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 7.983021 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 7.743698 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 2.097506 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 1.663357 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 1.500266 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 8.965499 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 2.300299 -1.330125 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.155636 1.396925 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.191339 3.901095 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.071042 4.637811 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.903567 2.286400 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.067821 -0.109077 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.683843 -1.858266 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -1.301596 -3.343449 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -2.749220 3.043424 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.354308 3.653948 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N 4.817295 5.747739 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S 7.696297 4.554663 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C 6.749491 1.431794 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C 8.431910 -0.622786 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N 9.839505 -2.325484 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 2.300299 -1.330125 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.155636 1.396925 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 3.191339 3.901095 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.071042 4.637811 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.903567 2.286400 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 0.067821 -0.109077 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.683843 -1.858266 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -1.301596 -3.343449 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -2.749220 3.043424 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.354308 3.653948 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 4.817295 5.747739 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 7.696297 4.554663 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 6.749491 1.431794 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 8.431910 -0.622786 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 9.839505 -2.325484 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.227968 0.033400 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 3.673488 2.649010 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 1.560148 4.269453 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.487304 3.462105 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.184060 -0.719601 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.417873 1.088662 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.308011 -0.983671 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.992719 -2.600857 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.826394 2.664912 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -3.551764 3.348686 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.004317 4.824417 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 6.256796 5.151201 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 5.452564 1.414360 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.222894 2.993229 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 7.590701 0.404504 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.135708 -1.474135 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 3.583608 2.599261 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -3.921042 2.944467 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 -1.764403 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -1.553040 -2.579263 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 0.880237 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 4.885969 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 4.722878 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 0.145353 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 4.209593 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 2.687667 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 0.386808 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 -1.009688 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 1.392603 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 2.827740 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 3.349220 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 1.508206 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 -0.637174 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 1.263009 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 -2.848026 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 3.842599 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 -3.797662 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 5.183033 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 6.396648 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 4.288729 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 -1.596696 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 3.218967 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 -1.357463 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 3.897331 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 -3.027089 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 -1.150117 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 -1.946686 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 5.450007 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 4.529718 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 4.784860 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 -2.255167 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 11.519895 -7.716360 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C 9.664558 -4.989310 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C 10.628855 -2.485140 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S 13.891237 -1.748424 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.723761 -4.099835 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C 13.752374 -6.495312 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.504037 -8.244501 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.121790 -9.729684 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C 16.569415 -3.342811 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.174503 -2.732287 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.002899 -0.638496 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.123898 -1.831572 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.070704 -4.954441 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C 5.388284 -7.009021 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N 3.980690 -8.711719 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 11.519895 -7.716360 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 9.664558 -4.989310 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 10.628855 -2.485140 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 13.891237 -1.748424 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.723761 -4.099835 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 13.752374 -6.495312 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.504037 -8.244501 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.121790 -9.729684 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 16.569415 -3.342811 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.174503 -2.732287 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.002899 -0.638496 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.123898 -1.831572 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.070704 -4.954441 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 5.388284 -7.009021 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 3.980690 -8.711719 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 10.592227 -6.352835 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.146707 -3.737225 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 12.260046 -2.116782 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.307499 -2.924129 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 12.636135 -7.105836 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.238068 -5.297573 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 14.128206 -7.369906 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.812914 -8.987092 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 15.646588 -3.721323 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 17.371959 -3.037549 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 9.815877 -1.561818 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 7.563399 -1.235034 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 8.367631 -4.971875 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 6.597301 -3.393006 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 6.229494 -5.981731 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 4.684487 -7.860370 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.236586 -3.786974 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 17.741236 -3.441768 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 -8.150638 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.373234 -8.965498 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 -5.505998 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 -1.500266 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 -1.663357 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 -6.240882 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 -2.176641 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 -3.698568 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 -5.999427 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 -7.395923 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 -4.993632 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 -3.558495 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 -3.037015 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 -4.878029 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 -7.023409 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 -5.123226 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 -9.234261 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 -2.543636 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 -10.183897 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 -1.203202 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 0.010413 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 -2.097506 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 -7.982931 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 -3.167268 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 -7.743698 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 -2.488904 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 -9.413324 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 -7.536352 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 -8.332921 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 -0.936228 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 -1.856517 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 -1.601375 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 -8.641402 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 26.900854 1.330125 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 25.045519 -1.396926 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.009817 -3.901096 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 29.272198 -4.637810 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 30.104721 -2.286399 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 29.133333 0.109078 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 29.884995 1.858268 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 30.502747 3.343451 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 31.950375 -3.043422 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 33.555463 -3.653944 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 24.383862 -5.747741 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S 21.504860 -4.554665 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.451664 -1.431796 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C 20.769244 0.622783 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N 19.361648 2.325480 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 26.900854 1.330125 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 25.045519 -1.396926 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.009817 -3.901096 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 29.272198 -4.637810 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 30.104721 -2.286399 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 29.133333 0.109078 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 29.884995 1.858268 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 30.502747 3.343451 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 31.950375 -3.043422 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 33.555463 -3.653944 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 24.383862 -5.747741 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 21.504860 -4.554665 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.451664 -1.431796 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 20.769244 0.622783 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 19.361648 2.325480 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 25.973186 -0.033400 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 25.527668 -2.649011 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 27.641008 -4.269453 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 29.688460 -3.462104 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 28.017094 0.719602 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 29.619027 -1.088660 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 29.509164 0.983673 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 30.193871 2.600859 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 31.027548 -2.664910 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 32.752919 -3.348683 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 25.196839 -4.824418 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 22.944361 -5.151203 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 23.748591 -1.414361 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 21.978262 -2.993231 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 21.610454 -0.404507 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 20.065446 1.474132 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 25.144779 -4.784861 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 32.788882 -3.897328 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 1.764332 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 29.848865 3.027091 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 -2.687665 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 -0.386810 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 -5.183035 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 -0.145353 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 -4.209593 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 1.009690 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 -2.599261 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 -1.263007 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 -1.508207 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 -2.827742 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 0.637175 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 -1.392605 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 -3.349219 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 -0.880236 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 2.848022 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 -3.842595 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 3.797665 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 -4.529720 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 -5.450006 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 -6.396649 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 1.150091 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 -2.944464 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 1.946686 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 -3.218964 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 2.255168 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 1.596783 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 1.357463 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 -4.288727 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 -4.722881 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 -4.885970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 2.579266 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 17.681260 7.716360 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C 19.536596 4.989309 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.572298 2.485139 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S 15.309916 1.748425 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.477393 4.099836 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C 15.448781 6.495313 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.697119 8.244503 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N 14.079367 9.729686 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C 12.631739 3.342813 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N 11.026651 2.732291 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N 20.198253 0.638494 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 23.077255 1.831570 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.130451 4.954439 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 23.812871 7.009018 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 25.220466 8.711715 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 17.681260 7.716360 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 19.536596 4.989309 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 18.572298 2.485139 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 15.309916 1.748425 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.477393 4.099836 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 15.448781 6.495313 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.697119 8.244503 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 14.079367 9.729686 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 12.631739 3.342813 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 11.026651 2.732291 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 20.198253 0.638494 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 23.077255 1.831570 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.130451 4.954439 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 23.812871 7.009018 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 25.220466 8.711715 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.608928 6.352835 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 19.054447 3.737224 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 16.941107 2.116782 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.893655 2.924131 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 16.565021 7.105837 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.963087 5.297575 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 15.072950 7.369908 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.388243 8.987094 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 13.554566 3.721325 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 11.829195 3.037552 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 19.385275 1.561817 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 21.637754 1.235032 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 20.833523 4.971874 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 22.603853 3.393004 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 22.971661 5.981728 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 24.516668 7.860367 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 19.437335 1.601374 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 11.793233 2.488907 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 8.150567 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 14.733249 9.413326 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 3.698570 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 5.999425 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 1.203200 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 6.240882 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 2.176642 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 7.395925 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 3.786974 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 5.123228 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 4.878028 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 3.558492 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 7.023410 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 4.993630 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 3.037016 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 5.505999 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 9.234257 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 2.543640 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 10.183899 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 1.856515 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 0.936229 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 -0.010414 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 7.536326 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 3.441771 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 8.332921 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 3.167271 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 8.641403 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 7.983018 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 7.743698 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 2.097508 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 1.663354 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 1.500265 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 8.965501 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 10.380970 11.442345 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 12.236307 14.169395 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.272010 16.673565 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 8.009629 17.410281 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.177104 15.058870 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 8.148492 12.663393 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.396829 10.914204 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 6.779075 9.429021 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 5.331451 15.815894 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.726363 16.426418 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 12.897966 18.520209 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 15.776968 17.327133 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 14.830162 14.204264 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 16.512581 12.149684 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 17.920176 10.446986 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 10.380970 11.442345 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 12.236307 14.169395 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 11.272010 16.673565 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 8.009629 17.410281 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.177104 15.058870 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 8.148492 12.663393 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.396829 10.914204 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 6.779075 9.429021 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 5.331451 15.815894 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.726363 16.426418 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 12.897966 18.520209 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 15.776968 17.327133 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 14.830162 14.204264 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 16.512581 12.149684 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 17.920176 10.446986 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.308639 12.805870 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 11.754159 15.421480 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 9.640820 17.041923 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.593367 16.234575 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 9.264731 12.052869 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 7.662798 13.861131 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 7.772660 11.788798 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.087952 10.171613 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 6.254278 15.437382 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 4.528907 16.121156 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 12.084988 17.596887 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 14.337467 17.923671 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 13.533235 14.186830 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 15.303565 15.765698 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 15.671372 13.176974 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 17.216379 11.298335 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 11.664279 15.371730 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 4.159630 15.716937 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 11.008067 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 6.527631 10.193207 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 13.652707 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 17.658439 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 17.495348 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 12.917822 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 16.982063 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 15.460137 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 13.159277 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 11.762781 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 14.165073 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 15.600210 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 16.121690 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 14.280676 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 12.135296 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 14.035478 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 9.924444 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 16.615069 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 8.974808 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 17.955503 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 19.169118 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 17.061198 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 11.175774 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 15.991437 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 11.415007 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 16.669800 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 9.745380 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 11.622353 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 10.825784 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 18.222477 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 17.302188 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 17.557330 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 10.517303 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 19.600566 5.056110 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 17.745230 7.783160 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.709526 10.287330 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 21.971908 11.024046 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.804432 8.672635 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 21.833045 6.277158 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.584708 4.527969 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 23.202461 3.042786 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 24.650086 9.429659 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 26.255174 10.040183 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 17.083570 12.133974 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 14.204569 10.940898 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 15.151375 7.818029 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 13.468955 5.763449 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 12.061361 4.060751 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 19.600566 5.056110 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 17.745230 7.783160 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 18.709526 10.287330 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 21.971908 11.024046 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.804432 8.672635 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 21.833045 6.277158 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.584708 4.527969 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 23.202461 3.042786 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 24.650086 9.429659 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 26.255174 10.040183 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 17.083570 12.133974 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 14.204569 10.940898 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 15.151375 7.818029 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 13.468955 5.763449 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 12.061361 4.060751 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.672898 6.419635 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 18.227378 9.035245 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 20.340717 10.655688 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.388170 9.848340 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 20.716806 5.666634 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 22.318739 7.474897 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 22.208877 5.402564 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.893585 3.785378 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 23.727259 9.051147 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 25.452630 9.734921 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 17.896548 11.210652 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 15.644070 11.537436 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 16.448302 7.800595 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 14.677972 9.379463 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 14.310165 6.790739 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 12.765158 4.912100 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 18.317257 8.985495 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 25.821907 9.330702 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 4.621832 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 23.453906 3.806972 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 7.266472 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 11.272204 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 11.109113 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 6.531587 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 10.595828 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 9.073902 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 6.773043 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 5.376546 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 7.778838 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 9.213975 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 9.735455 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 7.894441 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 5.749061 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 7.649243 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 3.538209 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 10.228834 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 2.588573 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 11.569268 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 12.782883 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 10.674963 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 4.789539 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 9.605202 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 5.028772 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 10.283566 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 3.359146 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 5.236118 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 4.439549 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 11.836242 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 10.915953 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 11.171095 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 4.131068 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 34.981527 14.102595 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 33.126190 11.375545 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 34.090487 8.871374 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 37.352869 8.134659 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 38.185393 10.486070 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 37.214006 12.881547 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 37.965669 14.630736 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 38.583422 16.115919 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 40.031047 9.729046 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 41.636135 9.118522 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 32.464531 7.024730 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 29.585530 8.217807 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.532336 11.340676 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 28.849916 13.395256 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 27.442322 15.097954 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 34.981527 14.102595 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 33.126190 11.375545 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 34.090487 8.871374 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 37.352869 8.134659 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 38.185393 10.486070 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 37.214006 12.881547 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 37.965669 14.630736 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 38.583422 16.115919 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 40.031047 9.729046 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 41.636135 9.118522 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 32.464531 7.024730 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 29.585530 8.217807 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.532336 11.340676 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 28.849916 13.395256 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 27.442322 15.097954 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 34.053859 12.739070 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 33.608339 10.123460 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 35.721678 8.503017 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 37.769131 9.310364 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 36.097767 13.492071 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 37.699700 11.683808 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 37.589838 13.756141 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 38.274546 15.373327 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 39.108220 10.107558 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 40.833591 9.423784 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 33.277509 7.948052 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 31.025031 7.621269 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 31.829263 11.358110 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.058933 9.779241 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 29.691126 12.367966 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 28.146119 14.246605 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 33.225449 7.987610 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 40.869553 8.875139 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 14.536805 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 37.929540 15.799559 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 10.084803 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 12.385662 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 7.589437 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 12.627117 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 8.562876 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 13.782158 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 10.173209 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 11.509461 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 11.264264 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 9.944730 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 13.409644 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 11.379867 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 9.423250 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 11.892233 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 15.620496 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 8.929871 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 16.570132 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 8.242753 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 7.322463 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 6.375822 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 13.922565 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 9.828003 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 14.719156 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 9.553503 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 15.027636 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 14.369256 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 14.129933 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 8.483741 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 8.049592 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 7.886501 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 15.351734 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 25.761931 20.488830 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 27.617268 17.761780 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.652971 15.257609 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 23.390590 14.520894 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.558065 16.872305 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 23.529453 19.267782 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.777789 21.016971 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 22.160036 22.502154 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 20.712412 16.115280 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 19.107324 15.504757 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 28.278927 13.410965 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 31.157929 14.604042 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.211123 17.726911 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 31.893542 19.781491 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 33.301137 21.484189 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 25.761931 20.488830 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 27.617268 17.761780 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.652971 15.257609 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 23.390590 14.520894 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.558065 16.872305 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 23.529453 19.267782 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.777789 21.016971 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 22.160036 22.502154 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 20.712412 16.115280 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 19.107324 15.504757 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 28.278927 13.410965 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 31.157929 14.604042 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.211123 17.726911 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 31.893542 19.781491 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 33.301137 21.484189 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 26.689600 19.125305 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 27.135120 16.509695 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 25.021781 14.889252 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.974328 15.696599 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 24.645692 19.878306 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 23.043759 18.070043 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 23.153621 20.142376 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.468913 21.759562 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 21.635238 16.493793 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 19.909868 15.810019 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 27.465949 14.334287 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 29.718428 14.007504 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 28.914196 17.744345 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.684526 16.165476 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 31.052333 18.754201 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 32.597340 20.632840 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 27.518009 14.373845 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 19.873905 15.261374 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 20.923040 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 22.813919 22.185794 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 16.471038 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 18.771897 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 13.975671 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 19.013352 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 14.949111 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 20.168393 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 16.559444 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 17.895696 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 17.650499 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 16.330965 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 19.795879 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 17.766102 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 15.809485 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 18.278468 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 22.006731 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 15.316106 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 22.956367 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 14.628988 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 13.708698 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 12.762057 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 20.308800 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 16.214238 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 21.105391 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 15.939738 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 21.413871 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 20.755491 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 20.516167 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 14.869976 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 14.435827 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 14.272736 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 21.737969 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 2.300299 11.442345 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.155636 14.169395 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.191339 16.673565 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.071042 17.410281 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.903567 15.058870 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.067821 12.663393 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.683843 10.914204 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -1.301596 9.429021 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -2.749220 15.815894 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.354308 16.426418 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N 4.817295 18.520209 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S 7.696297 17.327133 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C 6.749491 14.204264 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C 8.431910 12.149684 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N 9.839505 10.446986 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 2.300299 11.442345 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.155636 14.169395 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 3.191339 16.673565 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.071042 17.410281 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.903567 15.058870 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 0.067821 12.663393 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.683843 10.914204 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -1.301596 9.429021 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -2.749220 15.815894 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.354308 16.426418 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 4.817295 18.520209 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 7.696297 17.327133 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 6.749491 14.204264 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 8.431910 12.149684 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 9.839505 10.446986 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.227968 12.805870 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 3.673488 15.421480 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 1.560148 17.041923 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.487304 16.234575 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.184060 12.052869 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.417873 13.861131 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.308011 11.788798 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.992719 10.171613 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.826394 15.437382 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -3.551764 16.121156 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.004317 17.596887 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 6.256796 17.923671 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 5.452564 14.186830 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.222894 15.765698 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 7.590701 13.176974 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.135708 11.298335 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 3.583608 15.371730 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -3.921042 15.716937 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 11.008067 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -1.553040 10.193207 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 13.652707 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 17.658439 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 17.495348 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 12.917822 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 16.982063 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 15.460137 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 13.159277 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 11.762781 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 14.165073 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 15.600210 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 16.121690 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 14.280676 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 12.135296 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 14.035478 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 9.924444 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 16.615069 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 8.974808 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 17.955503 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 19.169118 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 17.061198 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 11.175774 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 15.991437 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 11.415007 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 16.669800 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 9.745380 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 11.622353 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 10.825784 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 18.222477 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 17.302188 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 17.557330 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 10.517303 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 11.519895 5.056110 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C 9.664558 7.783160 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C 10.628855 10.287330 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S 13.891237 11.024046 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.723761 8.672635 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C 13.752374 6.277158 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.504037 4.527969 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.121790 3.042786 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C 16.569415 9.429659 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.174503 10.040183 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.002899 12.133974 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.123898 10.940898 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.070704 7.818029 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C 5.388284 5.763449 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N 3.980690 4.060751 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 11.519895 5.056110 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 9.664558 7.783160 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 10.628855 10.287330 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 13.891237 11.024046 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.723761 8.672635 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 13.752374 6.277158 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.504037 4.527969 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.121790 3.042786 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 16.569415 9.429659 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.174503 10.040183 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.002899 12.133974 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.123898 10.940898 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.070704 7.818029 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 5.388284 5.763449 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 3.980690 4.060751 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 10.592227 6.419635 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.146707 9.035245 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 12.260046 10.655688 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.307499 9.848340 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 12.636135 5.666634 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.238068 7.474897 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 14.128206 5.402564 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.812914 3.785378 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 15.646588 9.051147 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 17.371959 9.734921 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 9.815877 11.210652 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 7.563399 11.537436 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 8.367631 7.800595 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 6.597301 9.379463 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 6.229494 6.790739 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 4.684487 4.912100 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.236586 8.985495 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 17.741236 9.330702 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 4.621832 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.373234 3.806972 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 7.266472 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 11.272204 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 11.109113 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 6.531587 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 10.595828 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 9.073902 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 6.773043 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 5.376546 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 7.778838 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 9.213975 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 9.735455 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 7.894441 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 5.749061 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 7.649243 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 3.538209 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 10.228834 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 2.588573 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 11.569268 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 12.782883 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 10.674963 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 4.789539 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 9.605202 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 5.028772 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 10.283566 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 3.359146 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 5.236118 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 4.439549 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 11.836242 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 10.915953 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 11.171095 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 4.131068 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 26.900854 14.102595 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 25.045519 11.375544 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.009817 8.871374 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 29.272198 8.134660 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 30.104721 10.486071 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 29.133333 12.881548 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 29.884995 14.630737 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 30.502747 16.115921 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 31.950375 9.729048 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 33.555463 9.118526 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 24.383862 7.024729 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S 21.504860 8.217805 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.451664 11.340674 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C 20.769244 13.395253 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N 19.361648 15.097950 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 26.900854 14.102595 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 25.045519 11.375544 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.009817 8.871374 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 29.272198 8.134660 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 30.104721 10.486071 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 29.133333 12.881548 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 29.884995 14.630737 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 30.502747 16.115921 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 31.950375 9.729048 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 33.555463 9.118526 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 24.383862 7.024729 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 21.504860 8.217805 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.451664 11.340674 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 20.769244 13.395253 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 19.361648 15.097950 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 25.973186 12.739070 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 25.527668 10.123459 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 27.641008 8.503017 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 29.688460 9.310366 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 28.017094 13.492072 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 29.619027 11.683810 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 29.509164 13.756143 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 30.193871 15.373329 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 31.027548 10.107560 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 32.752919 9.423787 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 25.196839 7.948052 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 22.944361 7.621267 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 23.748591 11.358109 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 21.978262 9.779239 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 21.610454 12.367963 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 20.065446 14.246601 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 25.144779 7.987609 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 32.788882 8.875142 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 14.536802 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 29.848865 15.799561 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 10.084805 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 12.385660 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 7.589435 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 12.627117 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 8.562877 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 13.782160 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 10.173209 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 11.509463 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 11.264263 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 9.944727 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 13.409645 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 11.379865 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 9.423251 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 11.892234 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 15.620492 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 8.929875 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 16.570134 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 8.242750 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 7.322464 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 6.375821 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 13.922561 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 9.828006 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 14.719156 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 9.553506 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 15.027638 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 14.369253 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 14.129933 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 8.483743 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 8.049589 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 7.886500 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 15.351736 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 17.681260 20.488830 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C 19.536596 17.761779 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.572298 15.257609 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S 15.309916 14.520895 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.477393 16.872306 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C 15.448781 19.267783 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.697119 21.016972 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N 14.079367 22.502156 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C 12.631739 16.115283 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N 11.026651 15.504761 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N 20.198253 13.410964 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 23.077255 14.604039 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.130451 17.726909 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 23.812871 19.781488 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 25.220466 21.484185 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 17.681260 20.488830 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 19.536596 17.761779 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 18.572298 15.257609 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 15.309916 14.520895 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.477393 16.872306 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 15.448781 19.267783 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.697119 21.016972 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 14.079367 22.502156 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 12.631739 16.115283 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 11.026651 15.504761 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 20.198253 13.410964 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 23.077255 14.604039 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.130451 17.726909 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 23.812871 19.781488 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 25.220466 21.484185 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.608928 19.125305 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 19.054447 16.509694 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 16.941107 14.889252 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.893655 15.696601 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 16.565021 19.878307 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.963087 18.070045 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 15.072950 20.142378 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.388243 21.759564 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 13.554566 16.493795 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 11.829195 15.810022 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 19.385275 14.334287 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 21.637754 14.007502 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 20.833523 17.744344 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 22.603853 16.165474 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 22.971661 18.754198 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 24.516668 20.632836 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 19.437335 14.373844 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 11.793233 15.261377 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 20.923037 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 14.733249 22.185796 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 16.471040 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 18.771895 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 13.975670 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 19.013352 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 14.949112 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 20.168395 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 16.559444 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 17.895698 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 17.650498 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 16.330962 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 19.795880 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 17.766100 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 15.809486 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 18.278469 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 22.006727 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 15.316110 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 22.956369 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 14.628985 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 13.708699 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 12.762056 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 20.308796 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 16.214241 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 21.105391 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 15.939741 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 21.413873 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 20.755488 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 20.516168 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 14.869978 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 14.435824 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 14.272735 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 21.737971 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 10.380970 24.214814 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 12.236307 26.941865 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.272010 29.446035 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 8.009629 30.182751 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.177104 27.831340 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 8.148492 25.435863 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.396829 23.686674 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 6.779075 22.201491 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 5.331451 28.588364 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.726363 29.198887 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 12.897966 31.292679 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 15.776968 30.099603 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 14.830162 26.976734 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 16.512581 24.922154 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 17.920176 23.219456 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 10.380970 24.214814 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 12.236307 26.941865 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 11.272010 29.446035 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 8.009629 30.182751 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.177104 27.831340 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 8.148492 25.435863 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.396829 23.686674 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 6.779075 22.201491 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 5.331451 28.588364 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.726363 29.198887 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 12.897966 31.292679 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 15.776968 30.099603 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 14.830162 26.976734 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 16.512581 24.922154 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 17.920176 23.219456 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.308639 25.578340 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 11.754159 28.193950 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 9.640820 29.814393 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.593367 29.007045 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 9.264731 24.825339 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 7.662798 26.633601 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 7.772660 24.561268 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.087952 22.944082 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 6.254278 28.209852 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 4.528907 28.893626 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 12.084988 30.369357 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 14.337467 30.696141 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 13.533235 26.959299 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 15.303565 28.538168 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 15.671372 25.949444 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 17.216379 24.070805 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 11.664279 28.144200 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 4.159630 28.489407 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 23.780537 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 6.527631 22.965676 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 26.425177 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 30.430909 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 30.267818 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 25.690292 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 29.754533 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 28.232607 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 25.931747 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 24.535251 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 26.937543 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 28.372680 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 28.894160 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 27.053146 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 24.907766 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 26.807948 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 22.696914 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 29.387539 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 21.747277 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 30.727973 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 31.941587 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 29.833668 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 23.948244 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 28.763906 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 24.187477 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 29.442270 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 22.517850 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 24.394823 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 23.598254 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 30.994947 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 30.074657 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 30.329800 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 23.289773 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 19.600566 17.828580 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 17.745230 20.555630 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.709526 23.059800 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 21.971908 23.796516 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.804432 21.445105 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 21.833045 19.049628 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.584708 17.300439 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 23.202461 15.815256 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 24.650086 22.202129 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 26.255174 22.812652 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 17.083570 24.906444 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 14.204569 23.713368 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 15.151375 20.590499 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 13.468955 18.535919 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 12.061361 16.833221 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 19.600566 17.828580 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 17.745230 20.555630 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 18.709526 23.059800 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 21.971908 23.796516 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.804432 21.445105 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 21.833045 19.049628 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.584708 17.300439 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 23.202461 15.815256 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 24.650086 22.202129 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 26.255174 22.812652 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 17.083570 24.906444 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 14.204569 23.713368 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 15.151375 20.590499 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 13.468955 18.535919 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 12.061361 16.833221 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.672898 19.192105 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 18.227378 21.807715 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 20.340717 23.428158 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.388170 22.620810 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 20.716806 18.439104 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 22.318739 20.247366 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 22.208877 18.175033 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.893585 16.557847 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 23.727259 21.823617 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 25.452630 22.507391 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 17.896548 23.983122 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 15.644070 24.309906 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 16.448302 20.573065 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 14.677972 22.151933 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 14.310165 19.563209 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 12.765158 17.684570 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 18.317257 21.757965 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 25.821907 22.103172 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 17.394302 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 23.453906 16.579441 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 20.038942 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 24.044674 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 23.881583 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 19.304057 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 23.368298 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 21.846372 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 19.545512 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 18.149016 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 20.551308 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 21.986445 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 22.507925 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 20.666911 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 18.521531 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 20.421713 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 16.310679 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 23.001304 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 15.361042 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 24.341738 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 25.555353 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 23.447433 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 17.562009 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 22.377672 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 17.801242 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 23.056035 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 16.131615 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 18.008588 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 17.212019 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 24.608712 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 23.688423 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 23.943565 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 16.903538 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 34.981527 26.875065 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 33.126190 24.148015 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 34.090487 21.643844 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 37.352869 20.907129 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 38.185393 23.258540 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 37.214006 25.654017 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 37.965669 27.403206 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 38.583422 28.888389 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 40.031047 22.501515 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 41.636135 21.890992 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 32.464531 19.797200 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 29.585530 20.990277 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.532336 24.113146 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 28.849916 26.167726 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 27.442322 27.870423 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 34.981527 26.875065 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 33.126190 24.148015 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 34.090487 21.643844 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 37.352869 20.907129 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 38.185393 23.258540 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 37.214006 25.654017 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 37.965669 27.403206 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 38.583422 28.888389 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 40.031047 22.501515 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 41.636135 21.890992 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 32.464531 19.797200 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 29.585530 20.990277 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.532336 24.113146 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 28.849916 26.167726 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 27.442322 27.870423 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 34.053859 25.511540 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 33.608339 22.895930 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 35.721678 21.275487 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 37.769131 22.082834 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 36.097767 26.264541 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 37.699700 24.456278 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 37.589838 26.528611 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 38.274546 28.145797 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 39.108220 22.880028 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 40.833591 22.196254 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 33.277509 20.720522 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 31.025031 20.393739 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 31.829263 24.130580 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.058933 22.551711 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 29.691126 25.140436 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 28.146119 27.019075 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 33.225449 20.760080 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 40.869553 21.647609 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 27.309275 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 37.929540 28.572029 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 22.857273 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 25.158132 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 20.361906 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 25.399587 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 21.335346 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 26.554628 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 22.945679 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 24.281931 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 24.036734 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 22.717200 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 26.182114 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 24.152337 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 22.195720 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 24.664703 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 28.392966 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 21.702341 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 29.342602 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 21.015222 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 20.094933 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 19.148292 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 26.695035 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 22.600473 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 27.491626 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 22.325973 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 27.800106 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 27.141726 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 26.902402 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 21.256211 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 20.822062 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 20.658971 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 28.124204 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 25.761931 33.261300 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 27.617268 30.534250 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.652971 28.030079 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 23.390590 27.293364 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.558065 29.644775 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 23.529453 32.040252 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.777789 33.789441 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 22.160036 35.274624 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 20.712412 28.887750 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 19.107324 28.277227 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 28.278927 26.183435 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 31.157929 27.376512 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.211123 30.499380 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 31.893542 32.553961 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 33.301137 34.256658 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 25.761931 33.261300 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 27.617268 30.534250 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.652971 28.030079 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 23.390590 27.293364 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.558065 29.644775 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 23.529453 32.040252 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.777789 33.789441 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 22.160036 35.274624 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 20.712412 28.887750 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 19.107324 28.277227 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 28.278927 26.183435 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 31.157929 27.376512 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.211123 30.499380 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 31.893542 32.553961 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 33.301137 34.256658 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 26.689600 31.897775 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 27.135120 29.282165 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 25.021781 27.661722 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.974328 28.469069 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 24.645692 32.650776 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 23.043759 30.842513 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 23.153621 32.914846 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.468913 34.532032 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 21.635238 29.266262 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 19.909868 28.582489 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 27.465949 27.106757 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 29.718428 26.779974 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 28.914196 30.516815 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.684526 28.937946 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 31.052333 31.526671 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 32.597340 33.405309 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 27.518009 27.146314 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 19.873905 28.033844 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 33.695510 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 22.813919 34.958264 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 29.243508 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 31.544367 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 26.748141 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 31.785822 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 27.721581 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 32.940863 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 29.331914 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 30.668166 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 30.422969 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 29.103435 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 32.568349 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 30.538571 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 28.581955 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 31.050938 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 34.779201 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 28.088576 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 35.728837 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 27.401457 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 26.481168 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 25.534527 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 33.081270 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 28.986707 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 33.877861 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 28.712208 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 34.186341 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 33.527961 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 33.288637 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 27.642446 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 27.208297 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 27.045206 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 34.510439 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 2.300299 24.214814 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.155636 26.941865 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.191339 29.446035 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.071042 30.182751 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.903567 27.831340 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.067821 25.435863 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.683843 23.686674 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -1.301596 22.201491 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -2.749220 28.588364 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.354308 29.198887 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N 4.817295 31.292679 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S 7.696297 30.099603 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C 6.749491 26.976734 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C 8.431910 24.922154 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N 9.839505 23.219456 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 2.300299 24.214814 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.155636 26.941865 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 3.191339 29.446035 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.071042 30.182751 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.903567 27.831340 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 0.067821 25.435863 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.683843 23.686674 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -1.301596 22.201491 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -2.749220 28.588364 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.354308 29.198887 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 4.817295 31.292679 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 7.696297 30.099603 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 6.749491 26.976734 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 8.431910 24.922154 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 9.839505 23.219456 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.227968 25.578340 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 3.673488 28.193950 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 1.560148 29.814393 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.487304 29.007045 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.184060 24.825339 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.417873 26.633601 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.308011 24.561268 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.992719 22.944082 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.826394 28.209852 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -3.551764 28.893626 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.004317 30.369357 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 6.256796 30.696141 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 5.452564 26.959299 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.222894 28.538168 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 7.590701 25.949444 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.135708 24.070805 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 3.583608 28.144200 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -3.921042 28.489407 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 23.780537 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -1.553040 22.965676 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 26.425177 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 30.430909 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 30.267818 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 25.690292 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 29.754533 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 28.232607 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 25.931747 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 24.535251 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 26.937543 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 28.372680 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 28.894160 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 27.053146 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 24.907766 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 26.807948 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 22.696914 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 29.387539 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 21.747277 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 30.727973 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 31.941587 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 29.833668 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 23.948244 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 28.763906 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 24.187477 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 29.442270 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 22.517850 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 24.394823 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 23.598254 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 30.994947 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 30.074657 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 30.329800 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 23.289773 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 11.519895 17.828580 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C 9.664558 20.555630 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C 10.628855 23.059800 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S 13.891237 23.796516 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.723761 21.445105 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C 13.752374 19.049628 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.504037 17.300439 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.121790 15.815256 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C 16.569415 22.202129 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.174503 22.812652 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.002899 24.906444 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.123898 23.713368 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.070704 20.590499 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C 5.388284 18.535919 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N 3.980690 16.833221 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 11.519895 17.828580 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 9.664558 20.555630 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 10.628855 23.059800 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 13.891237 23.796516 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.723761 21.445105 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 13.752374 19.049628 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.504037 17.300439 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.121790 15.815256 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 16.569415 22.202129 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.174503 22.812652 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.002899 24.906444 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.123898 23.713368 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.070704 20.590499 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 5.388284 18.535919 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 3.980690 16.833221 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 10.592227 19.192105 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.146707 21.807715 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 12.260046 23.428158 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.307499 22.620810 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 12.636135 18.439104 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.238068 20.247366 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 14.128206 18.175033 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.812914 16.557847 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 15.646588 21.823617 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 17.371959 22.507391 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 9.815877 23.983122 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 7.563399 24.309906 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 8.367631 20.573065 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 6.597301 22.151933 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 6.229494 19.563209 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 4.684487 17.684570 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.236586 21.757965 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 17.741236 22.103172 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 17.394302 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.373234 16.579441 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 20.038942 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 24.044674 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 23.881583 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 19.304057 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 23.368298 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 21.846372 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 19.545512 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 18.149016 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 20.551308 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 21.986445 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 22.507925 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 20.666911 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 18.521531 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 20.421713 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 16.310679 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 23.001304 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 15.361042 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 24.341738 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 25.555353 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 23.447433 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 17.562009 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 22.377672 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 17.801242 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 23.056035 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 16.131615 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 18.008588 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 17.212019 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 24.608712 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 23.688423 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 23.943565 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 16.903538 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 26.900854 26.875065 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 25.045519 24.148014 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.009817 21.643844 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 29.272198 20.907130 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 30.104721 23.258541 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 29.133333 25.654018 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 29.884995 27.403207 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 30.502747 28.888391 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 31.950375 22.501518 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 33.555463 21.890996 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 24.383862 19.797199 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S 21.504860 20.990274 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.451664 24.113143 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C 20.769244 26.167723 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N 19.361648 27.870420 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 26.900854 26.875065 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 25.045519 24.148014 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.009817 21.643844 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 29.272198 20.907130 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 30.104721 23.258541 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 29.133333 25.654018 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 29.884995 27.403207 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 30.502747 28.888391 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 31.950375 22.501518 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 33.555463 21.890996 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 24.383862 19.797199 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 21.504860 20.990274 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.451664 24.113143 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 20.769244 26.167723 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 19.361648 27.870420 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 25.973186 25.511540 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 25.527668 22.895929 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 27.641008 21.275487 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 29.688460 22.082836 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 28.017094 26.264542 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 29.619027 24.456280 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 29.509164 26.528613 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 30.193871 28.145799 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 31.027548 22.880030 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 32.752919 22.196257 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 25.196839 20.720522 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 22.944361 20.393737 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 23.748591 24.130579 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 21.978262 22.551709 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 21.610454 25.140433 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 20.065446 27.019071 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 25.144779 20.760079 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 32.788882 21.647612 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 27.309272 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 29.848865 28.572031 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 22.857275 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 25.158130 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 20.361905 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 25.399587 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 21.335347 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 26.554630 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 22.945679 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 24.281933 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 24.036733 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 22.717197 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 26.182115 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 24.152335 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 22.195721 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 24.664704 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 28.392962 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 21.702344 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 29.342604 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 21.015220 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 20.094934 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 19.148291 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 26.695031 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 22.600476 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 27.491626 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 22.325976 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 27.800108 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 27.141723 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 26.902403 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 21.256212 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 20.822059 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 20.658970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 28.124206 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 17.681260 33.261300 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C 19.536596 30.534249 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.572298 28.030079 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S 15.309916 27.293365 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.477393 29.644776 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C 15.448781 32.040253 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.697119 33.789442 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N 14.079367 35.274626 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C 12.631739 28.887753 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N 11.026651 28.277231 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N 20.198253 26.183434 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 23.077255 27.376509 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.130451 30.499378 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 23.812871 32.553958 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 25.220466 34.256655 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 17.681260 33.261300 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 19.536596 30.534249 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 18.572298 28.030079 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 15.309916 27.293365 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.477393 29.644776 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 15.448781 32.040253 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.697119 33.789442 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 14.079367 35.274626 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 12.631739 28.887753 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 11.026651 28.277231 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 20.198253 26.183434 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 23.077255 27.376509 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.130451 30.499378 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 23.812871 32.553958 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 25.220466 34.256655 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.608928 31.897774 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 19.054447 29.282164 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 16.941107 27.661722 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.893655 28.469071 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 16.565021 32.650776 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.963087 30.842515 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 15.072950 32.914848 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.388243 34.532034 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 13.554566 29.266265 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 11.829195 28.582492 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 19.385275 27.106757 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 21.637754 26.779972 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 20.833523 30.516814 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 22.603853 28.937944 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 22.971661 31.526668 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 24.516668 33.405306 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 19.437335 27.146314 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 11.793233 28.033847 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 33.695507 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 14.733249 34.958265 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 29.243510 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 31.544365 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 26.748140 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 31.785822 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 27.721582 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 32.940865 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 29.331914 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 30.668167 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 30.422967 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 29.103432 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 32.568350 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 30.538570 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 28.581956 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 31.050939 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 34.779197 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 28.088579 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 35.728839 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 27.401455 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 26.481169 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 25.534526 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 33.081266 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 28.986711 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 33.877861 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 28.712211 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 34.186343 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 33.527958 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 33.288638 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 27.642447 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 27.208294 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 27.045205 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 34.510441 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 10.380970 36.987284 8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 12.236307 39.714335 8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 11.272010 42.218505 8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 8.009629 42.955220 8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 7.177104 40.603810 6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 8.148492 38.208333 5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 7.396829 36.459144 4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 6.779075 34.973961 2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 5.331451 41.360834 4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 3.726363 41.971357 2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 12.897966 44.065149 9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 15.776968 42.872073 9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 14.830162 39.749204 8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 16.512581 37.694624 8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 17.920176 35.991926 8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 10.380970 36.987284 8.155916 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 12.236307 39.714335 8.561752 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 11.272010 42.218505 8.633478 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 8.009629 42.955220 8.266597 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 7.177104 40.603810 6.020862 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 8.148492 38.208333 5.963116 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 7.396829 36.459144 4.078532 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 6.779075 34.973961 2.559680 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 5.331451 41.360834 4.239399 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 3.726363 41.971357 2.847959 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 12.897966 44.065149 9.029232 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 15.776968 42.872073 9.449046 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 14.830162 39.749204 8.950172 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 16.512581 37.694624 8.936881 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 17.920176 35.991926 8.877072 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 11.308639 38.350810 8.358834 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 11.754159 40.966420 8.597615 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 9.640820 42.586863 8.450038 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 7.593367 41.779515 7.143730 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 9.264731 37.597809 7.059516 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 7.662798 39.406071 5.991989 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 7.772660 37.333738 5.020824 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 7.087952 35.716552 3.319106 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 6.254278 40.982322 5.130130 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 4.528907 41.666096 3.543679 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 12.084988 43.141827 8.831355 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 14.337467 43.468611 9.239139 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 13.533235 39.731769 8.755962 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 15.303565 41.310638 9.199609 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 15.671372 38.721914 8.943527 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 17.216379 36.843275 8.906976 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 11.664279 40.916670 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 4.159630 41.261877 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 36.553007 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 6.527631 35.738146 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 39.197647 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 43.203379 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 43.040288 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 38.462762 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 42.527003 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 41.005076 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 38.704217 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 37.307721 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 39.710013 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 41.145150 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 41.666630 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 39.825616 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 37.680236 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 39.580418 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 35.469384 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 42.160009 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 34.519747 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 43.500443 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 44.714057 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 42.606138 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 36.720714 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 41.536376 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 36.959947 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 42.214740 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 35.290320 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 37.167293 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 36.370723 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 43.767417 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 42.847127 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 43.102270 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 36.062243 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 19.600566 30.601049 3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 17.745230 33.328100 2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.709526 35.832270 2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 21.971908 36.568986 3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.804432 34.217575 5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 21.833045 31.822098 5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.584708 30.072909 7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 23.202461 28.587726 8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 24.650086 34.974599 7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 26.255174 35.585122 8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 17.083570 37.678914 2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 14.204569 36.485838 2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 15.151375 33.362969 2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 13.468955 31.308389 2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 12.061361 29.605691 2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 19.600566 30.601049 3.301918 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 17.745230 33.328100 2.896083 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 18.709526 35.832270 2.824356 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 21.971908 36.568986 3.191237 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.804432 34.217575 5.436972 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 21.833045 31.822098 5.494719 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.584708 30.072909 7.379303 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 23.202461 28.587726 8.898155 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 24.650086 34.974599 7.218436 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 26.255174 35.585122 8.609875 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 17.083570 37.678914 2.428602 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 14.204569 36.485838 2.008788 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 15.151375 33.362969 2.507663 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 13.468955 31.308389 2.520953 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 12.061361 29.605691 2.580763 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.672898 31.964575 3.099001 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 18.227378 34.580185 2.860220 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 20.340717 36.200628 3.007797 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.388170 35.393280 4.314105 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 20.716806 31.211574 4.398319 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 22.318739 33.019836 5.465846 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 22.208877 30.947503 6.437011 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.893585 29.330317 8.138729 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 23.727259 34.596087 6.327704 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 25.452630 35.279861 7.914156 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 17.896548 36.755592 2.626479 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 15.644070 37.082376 2.218695 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 16.448302 33.345534 2.701873 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 14.677972 34.924403 2.258226 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 14.310165 32.335679 2.514308 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 12.765158 30.457040 2.550858 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 18.317257 34.530435 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 25.821907 34.875642 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 30.166772 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 23.453906 29.351911 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 32.811412 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 36.817144 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 36.654053 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 32.076527 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 36.140768 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 34.618841 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 32.317982 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 30.921486 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 33.323778 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 34.758915 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 35.280395 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 33.439381 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 31.294001 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 33.194183 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 29.083149 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 35.773774 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 28.133512 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 37.114208 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 38.327822 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 36.219903 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 30.334479 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 35.150141 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 30.573712 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 35.828505 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 28.904085 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 30.781058 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 29.984488 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 37.381182 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 36.460892 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 36.716035 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 29.676008 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 34.981527 39.647535 -8.155916 - znuc, mass 16.000000 31.972070 - - Atom A02C 33.126190 36.920485 -8.561752 - znuc, mass 6.000000 12.000000 - - Atom A03C 34.090487 34.416314 -8.633478 - znuc, mass 6.000000 12.000000 - - Atom A04S 37.352869 33.679599 -8.266597 - znuc, mass 16.000000 31.972070 - - Atom A05C 38.185393 36.031010 -6.020862 - znuc, mass 6.000000 12.000000 - - Atom A06C 37.214006 38.426487 -5.963116 - znuc, mass 6.000000 12.000000 - - Atom A07C 37.965669 40.175676 -4.078532 - znuc, mass 6.000000 12.000000 - - Atom A08N 38.583422 41.660859 -2.559680 - znuc, mass 7.000000 14.003070 - - Atom A09C 40.031047 35.273985 -4.239399 - znuc, mass 6.000000 12.000000 - - Atom A10N 41.636135 34.663462 -2.847959 - znuc, mass 7.000000 14.003070 - - Atom A11N 32.464531 32.569670 -9.029232 - znuc, mass 7.000000 14.003070 - - Atom A12S 29.585530 33.762747 -9.449046 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.532336 36.885615 -8.950172 - znuc, mass 6.000000 12.000000 - - Atom A14C 28.849916 38.940195 -8.936881 - znuc, mass 6.000000 12.000000 - - Atom A15N 27.442322 40.642893 -8.877072 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 34.981527 39.647535 -8.155916 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole -0.081100 -0.120946 0.015291 0.151351 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 33.126190 36.920485 -8.561752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081135 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 34.090487 34.416314 -8.633478 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 37.352869 33.679599 -8.266597 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole 0.376726 0.162146 0.007751 -0.064505 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 38.185393 36.031010 -6.020862 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 37.214006 38.426487 -5.963116 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160108 -0.001747 -0.175099 0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 37.965669 40.175676 -4.078532 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 38.583422 41.660859 -2.559680 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 40.031047 35.273985 -4.239399 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049997 0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 41.636135 34.663462 -2.847959 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 32.464531 32.569670 -9.029232 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 29.585530 33.762747 -9.449046 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079017 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.532336 36.885615 -8.950172 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033077 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 28.849916 38.940195 -8.936881 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 27.442322 40.642893 -8.877072 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 34.053859 38.284010 -8.358834 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064489 -0.081833 0.097858 0.020810 0.250721 0.061022 -0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 33.608339 35.668399 -8.597615 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole -0.006937 -0.415001 -0.020564 0.384074 0.195901 -0.173547 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 35.721678 34.047957 -8.450038 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032096 0.067519 -0.068455 0.111862 -0.234599 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 37.769131 34.855304 -7.143730 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole 0.128236 0.066192 0.098878 0.110011 0.100435 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 36.097767 39.037011 -7.059516 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150222 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 37.699700 37.228748 -5.991989 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301575 0.166371 0.195836 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 37.589838 39.301081 -5.020824 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227647 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 38.274546 40.918267 -3.319106 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 39.108220 35.652497 -5.130130 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 40.833591 34.968724 -3.543679 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 33.277509 33.492992 -8.831355 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 31.025031 33.166209 -9.239139 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017861 0.101437 -0.090246 -0.034757 -0.166574 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 31.829263 36.903050 -8.755962 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254353 -0.246051 0.014826 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.058933 35.324181 -9.199609 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 29.691126 37.912905 -8.943527 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027862 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 28.146119 39.791544 -8.906976 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084793 -0.000751 0.009942 -0.105319 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 33.225449 33.532549 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 40.869553 34.420079 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 40.081745 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 37.929540 41.344499 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 35.629743 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 37.930602 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 33.134376 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 38.172057 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 34.107816 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 39.327098 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 35.718149 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 37.054401 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 36.809204 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 35.489670 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 38.954584 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 36.924806 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 34.968190 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 37.437172 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 41.165436 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 34.474811 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 42.115072 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 33.787692 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 32.867403 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 31.920762 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 39.467504 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 35.372942 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 40.264096 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 35.098443 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 40.572576 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 39.914196 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 39.674872 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 34.028681 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 33.594532 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 33.431441 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 40.896674 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 25.761931 46.033770 -3.301918 - znuc, mass 16.000000 31.972070 - - Atom A02C 27.617268 43.306720 -2.896083 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.652971 40.802549 -2.824356 - znuc, mass 6.000000 12.000000 - - Atom A04S 23.390590 40.065834 -3.191237 - znuc, mass 16.000000 31.972070 - - Atom A05C 22.558065 42.417244 -5.436972 - znuc, mass 6.000000 12.000000 - - Atom A06C 23.529453 44.812722 -5.494719 - znuc, mass 6.000000 12.000000 - - Atom A07C 22.777789 46.561911 -7.379303 - znuc, mass 6.000000 12.000000 - - Atom A08N 22.160036 48.047093 -8.898155 - znuc, mass 7.000000 14.003070 - - Atom A09C 20.712412 41.660220 -7.218436 - znuc, mass 6.000000 12.000000 - - Atom A10N 19.107324 41.049697 -8.609875 - znuc, mass 7.000000 14.003070 - - Atom A11N 28.278927 38.955905 -2.428602 - znuc, mass 7.000000 14.003070 - - Atom A12S 31.157929 40.148982 -2.008788 - znuc, mass 16.000000 31.972070 - - Atom A13C 30.211123 43.271850 -2.507663 - znuc, mass 6.000000 12.000000 - - Atom A14C 31.893542 45.326430 -2.520953 - znuc, mass 6.000000 12.000000 - - Atom A15N 33.301137 47.029128 -2.580763 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 25.761931 46.033770 -3.301918 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole 0.081100 -0.120946 -0.015291 0.151351 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 27.617268 43.306720 -2.896083 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081135 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.652971 40.802549 -2.824356 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 23.390590 40.065834 -3.191237 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole -0.376726 0.162146 -0.007751 -0.064505 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 22.558065 42.417244 -5.436972 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 23.529453 44.812722 -5.494719 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160108 0.001747 0.175099 -0.000672 -0.097660 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 22.777789 46.561911 -7.379303 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 22.160036 48.047093 -8.898155 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 20.712412 41.660220 -7.218436 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049997 -0.053688 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 19.107324 41.049697 -8.609875 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 28.278927 38.955905 -2.428602 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 31.157929 40.148982 -2.008788 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079017 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 30.211123 43.271850 -2.507663 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033077 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 31.893542 45.326430 -2.520953 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 33.301137 47.029128 -2.580763 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 26.689600 44.670245 -3.099001 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064489 0.081833 0.097858 -0.020810 -0.250721 -0.061022 0.115691 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 27.135120 42.054634 -2.860220 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole 0.006937 -0.415001 0.020564 0.384074 -0.195901 0.173547 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 25.021781 40.434192 -3.007797 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032096 -0.067519 -0.068455 -0.111862 0.234599 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 22.974328 41.241539 -4.314105 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole -0.128236 0.066192 -0.098878 0.110011 -0.100435 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 24.645692 45.423246 -4.398319 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150222 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159880 0.509238 0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 23.043759 43.614983 -5.465846 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301575 -0.166371 -0.195836 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 23.153621 45.687316 -6.437011 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227647 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 22.468913 47.304502 -8.138729 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 21.635238 42.038732 -6.327704 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 19.909868 41.354959 -7.914156 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 27.465949 39.879227 -2.626479 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 29.718428 39.552444 -2.218695 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017861 -0.101437 -0.090246 0.034757 0.166574 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 28.914196 43.289285 -2.701873 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254353 0.246051 0.014826 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 30.684526 41.710416 -2.258226 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 31.052333 44.299140 -2.514308 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027862 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 32.597340 46.177779 -2.550858 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084793 -0.000751 -0.009942 -0.105319 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 27.518009 39.918784 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 19.873905 40.806314 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 46.467980 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 22.813919 47.730734 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 42.015978 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 44.316837 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 39.520611 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 44.558292 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 40.494051 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 45.713333 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 42.104384 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 43.440636 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 43.195439 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 41.875905 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 45.340819 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 43.311041 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 41.354425 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 43.823407 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 47.551671 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 40.861046 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 48.501307 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 40.173927 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 39.253638 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 38.306997 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 45.853739 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 41.759177 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 46.650331 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 41.484678 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 46.958811 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 46.300431 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 46.061107 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 40.414916 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 39.980766 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 39.817676 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 47.282909 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 2.300299 36.987284 31.071586 - znuc, mass 16.000000 31.972070 - - Atom A02C 4.155636 39.714335 31.477421 - znuc, mass 6.000000 12.000000 - - Atom A03C 3.191339 42.218505 31.549148 - znuc, mass 6.000000 12.000000 - - Atom A04S -0.071042 42.955220 31.182267 - znuc, mass 16.000000 31.972070 - - Atom A05C -0.903567 40.603810 28.936532 - znuc, mass 6.000000 12.000000 - - Atom A06C 0.067821 38.208333 28.878785 - znuc, mass 6.000000 12.000000 - - Atom A07C -0.683843 36.459144 26.994201 - znuc, mass 6.000000 12.000000 - - Atom A08N -1.301596 34.973961 25.475349 - znuc, mass 7.000000 14.003070 - - Atom A09C -2.749220 41.360834 27.155068 - znuc, mass 6.000000 12.000000 - - Atom A10N -4.354308 41.971357 25.763629 - znuc, mass 7.000000 14.003070 - - Atom A11N 4.817295 44.065149 31.944902 - znuc, mass 7.000000 14.003070 - - Atom A12S 7.696297 42.872073 32.364716 - znuc, mass 16.000000 31.972070 - - Atom A13C 6.749491 39.749204 31.865841 - znuc, mass 6.000000 12.000000 - - Atom A14C 8.431910 37.694624 31.852551 - znuc, mass 6.000000 12.000000 - - Atom A15N 9.839505 35.991926 31.792741 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 2.300299 36.987284 31.071586 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 1.019605 -0.491700 - duadrupole 0.200253 0.667129 -0.867382 0.820424 2.014536 -0.644902 - octupole 0.081100 0.120946 -0.015291 -0.151351 0.112179 -0.258142 -0.096888 0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 4.155636 39.714335 31.477421 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 -0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026087 0.009793 - octupole -0.080562 -0.064792 -0.069734 0.081135 0.040643 0.191017 0.029091 -0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 3.191339 42.218505 31.549148 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole 0.154202 0.066939 -0.010607 -0.076422 0.037680 -0.126335 -0.027074 -0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S -0.071042 42.955220 31.182267 - znuc, monopole 16.000000 -15.424149 - dipole 0.645104 -0.702590 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883320 - octupole -0.376726 -0.162146 -0.007751 0.064505 -0.144810 0.217808 0.152561 0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C -0.903567 40.603810 28.936532 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 -0.012964 -0.126299 - duadrupole -0.086713 0.172783 -0.086070 -0.198246 0.015502 0.024956 - octupole -0.056685 0.087927 -0.028493 -0.015828 0.161274 0.009131 -0.132781 0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 0.067821 38.208333 28.878785 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 -0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole -0.001075 -0.050214 -0.014991 -0.047446 -0.160108 0.001747 0.175099 -0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C -0.683843 36.459144 26.994201 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 -0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole 0.066905 0.052623 0.037692 0.033015 0.046038 -0.056469 -0.083730 -0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N -1.301596 34.973961 25.475349 - znuc, monopole 7.000000 -6.844356 - dipole 0.128197 0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole -0.024985 -0.019560 -0.010956 -0.010338 -0.013703 0.014533 0.024660 0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C -2.749220 41.360834 27.155068 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 0.134363 -0.337213 - duadrupole 0.044076 -0.065352 0.021276 0.052673 0.059479 0.009395 - octupole -0.000862 -0.071606 0.028175 0.027284 -0.078173 0.054551 0.049997 -0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N -4.354308 41.971357 25.763629 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 -0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole -0.001131 0.023490 -0.018307 -0.014058 0.034435 -0.020126 -0.016128 0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 4.817295 44.065149 31.944902 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 -0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109387 -0.037752 - octupole -0.049872 -0.009996 0.025010 -0.027426 -0.025766 0.018699 0.000756 0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 7.696297 42.872073 32.364716 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 -0.461479 -0.227968 - duadrupole 0.657690 1.380422 -2.038112 -0.516798 0.477704 0.276530 - octupole 0.079313 0.431186 -0.101331 -0.400784 0.037962 0.079017 0.063368 -0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 6.749491 39.749204 31.865841 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 -0.118662 0.023762 - duadrupole 0.102513 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole 0.066522 -0.033296 0.033077 0.141141 -0.015825 -0.201472 -0.017252 0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 8.431910 37.694624 31.852551 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 -0.447126 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole -0.082638 0.017348 0.002354 -0.067724 -0.011182 0.121329 0.008828 -0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 9.839505 35.991926 31.792741 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013045 0.009826 - octupole 0.020681 -0.004365 -0.003281 0.025182 0.001816 -0.038396 0.001465 0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 3.227968 38.350810 31.274503 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 -0.204132 0.059744 - duadrupole -0.127966 0.303137 -0.175171 0.361286 0.022579 0.002456 - octupole 0.135031 -0.064489 0.081833 -0.097858 -0.020810 -0.250721 -0.061022 0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 3.673488 40.966420 31.513284 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 -0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099039 0.017363 - octupole 0.006937 0.415001 0.020564 -0.384074 -0.195901 0.173547 0.175337 -0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 1.560148 42.586863 31.365707 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole -0.362347 0.032096 -0.067519 0.068455 -0.111862 0.234599 0.179381 0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 -0.487304 41.779515 30.059399 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121104 0.078949 0.001930 0.434804 - octupole -0.128236 -0.066192 -0.098878 -0.110011 -0.100435 0.054183 0.199314 0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 1.184060 37.597809 29.975185 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 -0.216246 0.112894 - duadrupole 0.231616 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole -0.150222 0.184993 0.116290 0.324246 0.434434 -0.009658 -0.550724 0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 -0.417873 39.406071 28.907658 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole 0.190699 -0.292172 0.613901 0.301575 -0.166371 -0.195836 -0.447530 0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 -0.308011 37.333738 27.936493 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 0.079077 0.047152 - duadrupole 0.177104 0.006090 -0.183194 -0.206576 0.019465 -0.143936 - octupole 0.090233 0.197003 -0.239935 -0.184502 0.227647 -0.047722 0.012288 -0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 -0.992719 35.716552 26.234775 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 -0.228151 -0.227536 - duadrupole -0.226595 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole -0.091256 -0.060414 -0.057038 -0.055047 -0.054877 0.044246 0.111914 0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 -1.826394 40.982322 28.045800 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142767 -0.071307 0.108122 - octupole -0.091909 0.188995 -0.277331 -0.069309 -0.049758 0.131139 0.327089 -0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 -3.551764 41.666096 26.459348 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole -0.040090 0.095467 -0.079919 -0.058683 0.126158 -0.051889 -0.046239 0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 4.004317 43.141827 31.747025 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 -0.115721 -0.003434 - duadrupole 0.270647 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole -0.344269 0.046395 0.191856 0.007750 -0.171132 0.125564 -0.020724 0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 6.256796 43.468611 32.154809 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 -0.026719 0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole -0.052482 0.017861 -0.101437 0.090246 0.034757 0.166574 0.066680 -0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 5.452564 39.731769 31.671631 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole 0.195067 -0.254353 0.246051 -0.014826 0.033884 -0.213914 -0.279935 0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 7.222894 41.310638 32.115278 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole -0.174029 0.208769 -0.072703 -0.067761 -0.017390 0.228215 0.090093 -0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 7.590701 38.721914 31.859196 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole -0.138702 0.038897 -0.021776 -0.027862 -0.007098 0.125103 0.028874 0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 9.135708 36.843275 31.822646 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 -0.265565 -0.005667 - duadrupole 0.053652 0.238491 -0.292143 -0.457319 -0.029902 0.030180 - octupole 0.084793 0.000751 -0.009942 0.105319 0.003154 -0.171502 0.006789 0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 3.583608 40.916670 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -3.921042 41.261877 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 36.553007 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords -1.553040 35.738146 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 39.197647 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 43.203379 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 43.040288 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 38.462762 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 42.527003 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 41.005076 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 38.704217 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 37.307721 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 39.710013 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 41.145150 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 41.666630 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 39.825616 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 37.680236 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 39.580418 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 35.469384 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 42.160009 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 34.519747 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 43.500443 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 44.714057 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 42.606138 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 36.720714 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 41.536376 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 36.959947 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 42.214740 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 35.290320 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 37.167293 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 36.370723 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 43.767417 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 42.847127 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 43.102270 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 36.062243 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_1_L - Atom A01S 11.519895 30.601049 26.217588 - znuc, mass 16.000000 31.972070 - - Atom A02C 9.664558 33.328100 25.811752 - znuc, mass 6.000000 12.000000 - - Atom A03C 10.628855 35.832270 25.740026 - znuc, mass 6.000000 12.000000 - - Atom A04S 13.891237 36.568986 26.106907 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.723761 34.217575 28.352642 - znuc, mass 6.000000 12.000000 - - Atom A06C 13.752374 31.822098 28.410388 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.504037 30.072909 30.294972 - znuc, mass 6.000000 12.000000 - - Atom A08N 15.121790 28.587726 31.813824 - znuc, mass 7.000000 14.003070 - - Atom A09C 16.569415 34.974599 30.134105 - znuc, mass 6.000000 12.000000 - - Atom A10N 18.174503 35.585122 31.525545 - znuc, mass 7.000000 14.003070 - - Atom A11N 9.002899 37.678914 25.344272 - znuc, mass 7.000000 14.003070 - - Atom A12S 6.123898 36.485838 24.924458 - znuc, mass 16.000000 31.972070 - - Atom A13C 7.070704 33.362969 25.423332 - znuc, mass 6.000000 12.000000 - - Atom A14C 5.388284 31.308389 25.436623 - znuc, mass 6.000000 12.000000 - - Atom A15N 3.980690 29.605691 25.496432 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 11.519895 30.601049 26.217588 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 1.019605 0.491700 - duadrupole 0.200253 0.667129 -0.867382 -0.820424 2.014536 0.644902 - octupole -0.081100 0.120946 0.015291 -0.151351 -0.112179 0.258142 0.096888 -0.177042 0.030405 -0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 9.664558 33.328100 25.811752 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 -0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026087 -0.009793 - octupole 0.080562 -0.064792 0.069734 0.081135 -0.040643 -0.191017 -0.029091 0.110455 -0.016343 0.060049 - screen, screen2 0.731440 1.827189 - - Multipole point A03C 10.628855 35.832270 25.740026 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole -0.154202 0.066939 0.010607 -0.076422 -0.037680 0.126335 0.027074 0.027868 0.009483 -0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 13.891237 36.568986 26.106907 - znuc, monopole 16.000000 -15.424149 - dipole -0.645104 -0.702590 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883320 - octupole 0.376726 -0.162146 0.007751 0.064505 0.144810 -0.217808 -0.152561 -0.158918 0.097642 0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.723761 34.217575 28.352642 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 -0.012964 0.126299 - duadrupole -0.086713 0.172783 -0.086070 0.198246 0.015502 -0.024956 - octupole 0.056685 0.087927 0.028493 -0.015828 -0.161274 -0.009131 0.132781 -0.047554 -0.072099 -0.175924 - screen, screen2 0.959383 1.795310 - - Multipole point A06C 13.752374 31.822098 28.410388 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 -0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole 0.001075 -0.050214 0.014991 -0.047446 0.160108 -0.001747 -0.175099 0.000672 0.097660 0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.504037 30.072909 30.294972 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 -0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole -0.066905 0.052623 -0.037692 0.033015 -0.046038 0.056469 0.083730 0.010436 -0.085637 -0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 15.121790 28.587726 31.813824 - znuc, monopole 7.000000 -6.844356 - dipole -0.128197 0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole 0.024985 -0.019560 0.010956 -0.010338 0.013703 -0.014533 -0.024660 -0.010452 0.029898 0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 16.569415 34.974599 30.134105 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 0.134363 0.337213 - duadrupole 0.044076 -0.065352 0.021276 -0.052673 0.059479 -0.009395 - octupole 0.000862 -0.071606 -0.028175 0.027284 0.078173 -0.054551 -0.049997 0.053688 0.044323 0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 18.174503 35.585122 31.525545 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 -0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole 0.001131 0.023490 0.018307 -0.014058 -0.034435 0.020126 0.016128 -0.021257 -0.009432 -0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 9.002899 37.678914 25.344272 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 -0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109387 0.037752 - octupole 0.049872 -0.009996 -0.025010 -0.027426 0.025766 -0.018699 -0.000756 -0.031173 0.037423 -0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 6.123898 36.485838 24.924458 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 -0.461479 0.227968 - duadrupole 0.657690 1.380422 -2.038112 0.516798 0.477704 -0.276530 - octupole -0.079313 0.431186 0.101331 -0.400784 -0.037962 -0.079017 -0.063368 0.158329 -0.030402 -0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 7.070704 33.362969 25.423332 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 -0.118662 -0.023762 - duadrupole 0.102513 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole -0.066522 -0.033296 -0.033077 0.141141 0.015825 0.201472 0.017252 -0.134950 -0.107845 -0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 5.388284 31.308389 25.436623 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 -0.447126 0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole 0.082638 0.017348 -0.002354 -0.067724 0.011182 -0.121329 -0.008828 0.038691 0.050375 0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 3.980690 29.605691 25.496432 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013045 -0.009826 - octupole -0.020681 -0.004365 0.003281 0.025182 -0.001816 0.038396 -0.001465 -0.017715 -0.020817 -0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 10.592227 31.964575 26.014670 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 -0.204132 -0.059744 - duadrupole -0.127966 0.303137 -0.175171 -0.361286 0.022579 -0.002456 - octupole -0.135031 -0.064489 -0.081833 -0.097858 0.020810 0.250721 0.061022 -0.115691 0.162347 -0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 10.146707 34.580185 25.775889 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 -0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099039 -0.017363 - octupole -0.006937 0.415001 -0.020564 -0.384074 0.195901 -0.173547 -0.175337 0.180484 -0.030927 -0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 12.260046 36.200628 25.923466 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole 0.362347 0.032096 0.067519 0.068455 0.111862 -0.234599 -0.179381 -0.127747 -0.100551 0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.307499 35.393280 27.229774 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121104 -0.078949 0.001930 -0.434804 - octupole 0.128236 -0.066192 0.098878 -0.110011 0.100435 -0.054183 -0.199314 -0.074053 0.176203 0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 12.636135 31.211574 27.313988 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 -0.216246 -0.112894 - duadrupole 0.231616 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole 0.150222 0.184993 -0.116290 0.324246 -0.434434 0.009658 0.550724 -0.159880 -0.509238 -0.036070 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.238068 33.019836 28.381515 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole -0.190699 -0.292172 -0.613901 0.301575 0.166371 0.195836 0.447530 -0.005136 -0.009404 0.097493 - screen, screen2 0.215934 1.658300 - - Multipole point BO76 14.128206 30.947503 29.352680 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 0.079077 -0.047152 - duadrupole 0.177104 0.006090 -0.183194 0.206576 0.019465 0.143936 - octupole -0.090233 0.197003 0.239935 -0.184502 -0.227647 0.047722 -0.012288 0.042511 -0.012501 -0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.812914 29.330317 31.054398 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 -0.228151 0.227536 - duadrupole -0.226595 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole 0.091256 -0.060414 0.057038 -0.055047 0.054877 -0.044246 -0.111914 -0.047010 0.115460 0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 15.646588 34.596087 29.243374 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142767 -0.071307 -0.108122 - octupole 0.091909 0.188995 0.277331 -0.069309 0.049758 -0.131139 -0.327089 0.039230 -0.119686 0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 17.371959 35.279861 30.829825 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole 0.040090 0.095467 0.079919 -0.058683 -0.126158 0.051889 0.046239 -0.091979 -0.036784 -0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 9.815877 36.755592 25.542149 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 -0.115721 0.003434 - duadrupole 0.270647 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole 0.344269 0.046395 -0.191856 0.007750 0.171132 -0.125564 0.020724 -0.218705 -0.054145 0.058621 - screen, screen2 10.000000 6.946238 - - Multipole point BO1211 7.563399 37.082376 25.134365 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 -0.026719 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole 0.052482 0.017861 0.101437 0.090246 -0.034757 -0.166574 -0.066680 0.114093 -0.108108 0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 8.367631 33.345534 25.617542 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole -0.195067 -0.254353 -0.246051 -0.014826 -0.033884 0.213914 0.279935 -0.018847 0.269179 -0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 6.597301 34.924403 25.173895 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole 0.174029 0.208769 0.072703 -0.067761 0.017390 -0.228215 -0.090093 0.054186 -0.141008 0.037712 - screen, screen2 1.692976 10.000000 - - Multipole point BO1413 6.229494 32.335679 25.429977 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole 0.138702 0.038897 0.021776 -0.027862 0.007098 -0.125103 -0.028874 -0.013599 -0.011034 0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 4.684487 30.457040 25.466528 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 -0.265565 0.005667 - duadrupole 0.053652 0.238491 -0.292143 0.457319 -0.029902 -0.030180 - octupole -0.084793 0.000751 0.009942 0.105319 -0.003154 0.171502 -0.006789 -0.086709 -0.106070 -0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 10.236586 34.530435 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 -14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 17.741236 34.875642 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 4.078531 12.000000 6.000000 - old induced dipole 0.000000 -15.284419 -1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 30.166772 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -18.954885 3.653948 - induced dipole 2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 -9.783282 5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 15.373234 29.351911 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 32.811412 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 36.817144 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 36.654053 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 32.076527 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 36.140768 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 34.618841 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 32.317982 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 30.921486 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 33.323778 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 34.758915 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 35.280395 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 33.439381 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 31.294001 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 33.194183 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 29.083149 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 35.773774 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 28.133512 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 37.114208 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 38.327822 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 36.219903 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 30.334479 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 35.150141 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 30.573712 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 35.828505 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 28.904085 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 30.781058 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 29.984488 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 37.381182 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 36.460892 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 36.716035 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 29.676008 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 26.900854 39.647535 14.759753 - znuc, mass 16.000000 31.972070 - - Atom A02C 25.045519 36.920484 14.353917 - znuc, mass 6.000000 12.000000 - - Atom A03C 26.009817 34.416314 14.282191 - znuc, mass 6.000000 12.000000 - - Atom A04S 29.272198 33.679600 14.649073 - znuc, mass 16.000000 31.972070 - - Atom A05C 30.104721 36.031011 16.894808 - znuc, mass 6.000000 12.000000 - - Atom A06C 29.133333 38.426488 16.952554 - znuc, mass 6.000000 12.000000 - - Atom A07C 29.884995 40.175677 18.837138 - znuc, mass 6.000000 12.000000 - - Atom A08N 30.502747 41.660861 20.355990 - znuc, mass 7.000000 14.003070 - - Atom A09C 31.950375 35.273988 18.676272 - znuc, mass 6.000000 12.000000 - - Atom A10N 33.555463 34.663465 20.067712 - znuc, mass 7.000000 14.003070 - - Atom A11N 24.383862 32.569669 13.886437 - znuc, mass 7.000000 14.003070 - - Atom A12S 21.504860 33.762744 13.466623 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.451664 36.885613 13.965497 - znuc, mass 6.000000 12.000000 - - Atom A14C 20.769244 38.940193 13.978787 - znuc, mass 6.000000 12.000000 - - Atom A15N 19.361648 40.642890 14.038596 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 26.900854 39.647535 14.759753 - znuc, monopole 16.000000 -15.415585 - dipole 0.031685 -1.019605 0.491700 - duadrupole 0.200252 0.667129 -0.867381 0.820424 2.014536 -0.644901 - octupole -0.081100 -0.120945 0.015291 0.151350 -0.112179 0.258142 0.096888 -0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 25.045519 36.920484 14.353917 - znuc, monopole 6.000000 -5.686439 - dipole -0.147468 0.069991 -0.013557 - duadrupole 0.211125 0.081875 -0.293000 -0.056665 0.026088 0.009793 - octupole 0.080562 0.064792 0.069734 -0.081134 -0.040643 -0.191017 -0.029091 0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 26.009817 34.416314 14.282191 - znuc, monopole 6.000000 -5.188604 - dipole -0.287821 -0.376450 -0.044654 - duadrupole -0.078438 0.263091 -0.184653 0.130204 -0.010839 0.057149 - octupole -0.154202 -0.066939 0.010607 0.076422 -0.037680 0.126335 0.027074 0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 29.272198 33.679600 14.649073 - znuc, monopole 16.000000 -15.424149 - dipole -0.645105 0.702589 0.533508 - duadrupole 1.204718 -0.439167 -0.765551 -0.204941 0.964000 1.883321 - octupole 0.376726 0.162146 0.007751 -0.064504 0.144810 -0.217808 -0.152561 -0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 30.104721 36.031011 16.894808 - znuc, monopole 6.000000 -5.640629 - dipole 0.049828 0.012964 0.126299 - duadrupole -0.086713 0.172782 -0.086070 -0.198246 0.015502 0.024956 - octupole 0.056685 -0.087927 0.028493 0.015828 -0.161274 -0.009131 0.132781 -0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 29.133333 38.426488 16.952554 - znuc, monopole 6.000000 -5.646592 - dipole 0.034572 0.011110 0.116276 - duadrupole -0.170291 0.257434 -0.087143 -0.104852 0.076555 0.011620 - octupole 0.001075 0.050214 0.014991 0.047446 0.160109 -0.001747 -0.175100 0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 29.884995 40.175677 18.837138 - znuc, monopole 6.000000 -4.634467 - dipole 0.163232 0.355849 0.376625 - duadrupole 0.022933 -0.066203 0.043270 0.029798 0.042405 0.032905 - octupole -0.066905 -0.052623 -0.037692 -0.033015 -0.046038 0.056469 0.083730 0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 30.502747 41.660861 20.355990 - znuc, monopole 7.000000 -6.844356 - dipole -0.128196 -0.266682 -0.293977 - duadrupole 0.086050 -0.042359 -0.043691 -0.077137 -0.049858 -0.186337 - octupole 0.024985 0.019560 0.010956 0.010338 0.013703 -0.014533 -0.024660 -0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 31.950375 35.273988 18.676272 - znuc, monopole 6.000000 -4.633995 - dipole 0.401189 -0.134363 0.337213 - duadrupole 0.044076 -0.065351 0.021276 0.052673 0.059479 0.009395 - octupole 0.000862 0.071606 -0.028175 -0.027284 0.078173 -0.054551 -0.049998 0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 33.555463 34.663465 20.067712 - znuc, monopole 7.000000 -6.841667 - dipole -0.310426 0.091617 -0.265732 - duadrupole -0.070948 0.091461 -0.020513 0.072876 -0.167404 0.096084 - octupole 0.001131 -0.023490 0.018307 0.014058 -0.034435 0.020126 0.016128 -0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 24.383862 32.569669 13.886437 - znuc, monopole 7.000000 -7.064539 - dipole -0.008007 0.506325 -0.003176 - duadrupole 0.542026 -0.452158 -0.089868 0.144992 0.109388 -0.037751 - octupole 0.049872 0.009996 -0.025010 0.027426 0.025766 -0.018699 -0.000756 -0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 21.504860 33.762744 13.466623 - znuc, monopole 16.000000 -15.194130 - dipole 0.941861 0.461479 0.227968 - duadrupole 0.657691 1.380421 -2.038112 -0.516799 0.477705 0.276530 - octupole -0.079313 -0.431186 0.101331 0.400784 -0.037962 -0.079016 -0.063368 0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.451664 36.885613 13.965497 - znuc, monopole 6.000000 -5.719035 - dipole 0.092509 0.118662 -0.023762 - duadrupole 0.102512 0.148735 -0.251247 0.127665 0.038462 0.058863 - octupole -0.066522 0.033296 -0.033078 -0.141141 0.015825 0.201472 0.017252 -0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 20.769244 38.940193 13.978787 - znuc, monopole 6.000000 -4.624143 - dipole -0.367517 0.447125 0.029070 - duadrupole -0.038324 -0.011888 0.050212 -0.017149 -0.029084 0.004836 - octupole 0.082638 -0.017348 -0.002354 0.067724 0.011182 -0.121329 -0.008828 0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 19.361648 40.642890 14.038596 - znuc, monopole 7.000000 -6.851920 - dipole 0.256429 -0.312423 -0.018119 - duadrupole -0.009794 -0.087129 0.096923 0.209786 0.013044 0.009826 - octupole -0.020681 0.004365 0.003281 -0.025182 -0.001816 0.038396 -0.001465 -0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 25.973186 38.284009 14.556835 - znuc, monopole 0.000000 -0.356916 - dipole 0.109553 0.204132 -0.059744 - duadrupole -0.127967 0.303138 -0.175171 0.361286 0.022579 0.002456 - octupole -0.135031 0.064490 -0.081833 0.097857 0.020810 0.250721 0.061023 -0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 25.527668 35.668399 14.318054 - znuc, monopole 0.000000 -0.123866 - dipole 0.135096 0.067486 0.004072 - duadrupole 0.518270 -0.149121 -0.369149 0.133532 0.099040 0.017364 - octupole -0.006938 -0.415001 -0.020563 0.384074 0.195901 -0.173546 -0.175337 0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 27.641008 34.047957 14.465632 - znuc, monopole 0.000000 -0.358848 - dipole 0.205196 -0.104126 -0.064082 - duadrupole 0.439458 -0.315813 -0.123645 -0.205636 0.025515 -0.021949 - octupole 0.362347 -0.032097 0.067519 -0.068455 0.111862 -0.234600 -0.179381 -0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 29.688460 34.855306 15.771940 - znuc, monopole 0.000000 -0.356746 - dipole 0.023721 -0.143477 -0.199345 - duadrupole -0.140991 0.019887 0.121103 0.078949 0.001930 0.434804 - octupole 0.128235 0.066191 0.098878 0.110012 0.100436 -0.054183 -0.199314 -0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 28.017094 39.037011 15.856154 - znuc, monopole 0.000000 -0.383529 - dipole -0.110502 0.216246 -0.112894 - duadrupole 0.231615 -0.257352 0.025736 -0.034025 0.310740 -0.545622 - octupole 0.150223 -0.184993 -0.116290 -0.324246 -0.434434 0.009658 0.550724 -0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 29.619027 37.228750 16.923681 - znuc, monopole 0.000000 -0.379962 - dipole -0.046960 -0.009670 -0.308462 - duadrupole -0.281472 -0.117989 0.399461 -0.102856 0.583238 0.213632 - octupole -0.190699 0.292172 -0.613901 -0.301576 0.166371 0.195835 0.447530 -0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 29.509164 39.301083 17.894846 - znuc, monopole 0.000000 -0.113790 - dipole -0.053681 -0.079077 -0.047152 - duadrupole 0.177104 0.006089 -0.183194 -0.206575 0.019465 -0.143936 - octupole -0.090233 -0.197003 0.239935 0.184502 -0.227648 0.047722 -0.012288 0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 30.193871 40.918269 19.596564 - znuc, monopole 0.000000 -1.515371 - dipole 0.088059 0.228151 0.227536 - duadrupole -0.226596 0.063980 0.162615 0.200282 0.195785 0.428331 - octupole 0.091256 0.060414 0.057038 0.055047 0.054877 -0.044246 -0.111914 -0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 31.027548 35.652500 17.785540 - znuc, monopole 0.000000 -0.139461 - dipole -0.055226 -0.003360 -0.063646 - duadrupole -0.117989 0.227615 -0.109626 0.142766 -0.071307 0.108121 - octupole 0.091909 -0.188995 0.277331 0.069309 0.049758 -0.131139 -0.327089 0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 32.752919 34.968727 19.371992 - znuc, monopole 0.000000 -1.515409 - dipole 0.241222 -0.100815 0.209112 - duadrupole 0.208275 -0.288891 0.080616 -0.152589 0.441844 -0.142774 - octupole 0.040090 -0.095467 0.079919 0.058683 -0.126158 0.051889 0.046239 -0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 25.196839 33.492991 14.084314 - znuc, monopole 0.000000 -0.573241 - dipole -0.246452 0.115721 0.003434 - duadrupole 0.270648 0.326208 -0.596855 -0.171767 0.173248 -0.037718 - octupole 0.344269 -0.046395 -0.191856 -0.007750 0.171132 -0.125564 0.020724 -0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 22.944361 33.166207 13.676530 - znuc, monopole 0.000000 -0.321812 - dipole -0.145840 0.026718 -0.010065 - duadrupole 0.221927 0.003922 -0.225849 -0.128314 0.089248 -0.007836 - octupole 0.052482 -0.017862 0.101437 -0.090246 -0.034757 -0.166575 -0.066680 0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 23.748591 36.903049 14.159707 - znuc, monopole 0.000000 -0.381477 - dipole 0.062638 -0.114049 0.023850 - duadrupole 0.071236 0.413968 -0.485205 -0.026093 0.083923 0.225116 - octupole -0.195067 0.254354 -0.246051 0.014825 -0.033884 0.213914 0.279935 -0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 21.978262 35.324179 13.716060 - znuc, monopole 0.000000 -0.445522 - dipole -0.060055 -0.227354 -0.024433 - duadrupole 0.021753 0.415169 -0.436922 0.230889 0.130921 0.156752 - octupole 0.174029 -0.208769 0.072703 0.067761 0.017390 -0.228215 -0.090093 0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 21.610454 37.912903 13.972142 - znuc, monopole 0.000000 -0.094348 - dipole -0.023833 -0.134944 -0.004158 - duadrupole -0.090198 -0.007419 0.097617 0.237041 -0.005394 0.010479 - octupole 0.138702 -0.038897 0.021776 0.027863 0.007098 -0.125103 -0.028874 -0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 20.065446 39.791541 14.008692 - znuc, monopole 0.000000 -1.529454 - dipole -0.221723 0.265565 0.005667 - duadrupole 0.053653 0.238490 -0.292143 -0.457319 -0.029902 0.030180 - octupole -0.084792 -0.000751 0.009942 -0.105320 -0.003154 0.171502 -0.006789 -0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 25.144779 33.532549 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 32.788882 34.420082 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 40.081742 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 29.848865 41.344500 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 35.629745 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 37.930600 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 33.134375 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 38.172057 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 34.107816 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 39.327100 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 35.718149 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 37.054402 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 36.809202 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 35.489667 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 38.954584 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 36.924805 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 34.968191 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 37.437174 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 41.165432 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 34.474814 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 42.115074 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 33.787690 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 32.867404 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 31.920761 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 39.467501 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 35.372946 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 40.264096 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 35.098446 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 40.572578 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 39.914193 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 39.674873 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 34.028682 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 33.594529 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 33.431440 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 40.896676 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - -Fragment XXII_exp_N2_2_L - Atom A01S 17.681260 46.033770 19.613751 - znuc, mass 16.000000 31.972070 - - Atom A02C 19.536596 43.306719 20.019587 - znuc, mass 6.000000 12.000000 - - Atom A03C 18.572298 40.802549 20.091313 - znuc, mass 6.000000 12.000000 - - Atom A04S 15.309916 40.065835 19.724431 - znuc, mass 16.000000 31.972070 - - Atom A05C 14.477393 42.417246 17.478696 - znuc, mass 6.000000 12.000000 - - Atom A06C 15.448781 44.812723 17.420950 - znuc, mass 6.000000 12.000000 - - Atom A07C 14.697119 46.561912 15.536366 - znuc, mass 6.000000 12.000000 - - Atom A08N 14.079367 48.047096 14.017514 - znuc, mass 7.000000 14.003070 - - Atom A09C 12.631739 41.660223 15.697232 - znuc, mass 6.000000 12.000000 - - Atom A10N 11.026651 41.049700 14.305792 - znuc, mass 7.000000 14.003070 - - Atom A11N 20.198253 38.955904 20.487067 - znuc, mass 7.000000 14.003070 - - Atom A12S 23.077255 40.148979 20.906881 - znuc, mass 16.000000 31.972070 - - Atom A13C 22.130451 43.271848 20.408007 - znuc, mass 6.000000 12.000000 - - Atom A14C 23.812871 45.326428 20.394717 - znuc, mass 6.000000 12.000000 - - Atom A15N 25.220466 47.029125 20.334908 - znuc, mass 7.000000 14.003070 - - Multipole point A01S 17.681260 46.033770 19.613751 - znuc, monopole 16.000000 -15.415585 - dipole -0.031685 -1.019605 -0.491700 - duadrupole 0.200252 0.667129 -0.867381 -0.820424 2.014536 0.644901 - octupole 0.081100 -0.120945 -0.015291 0.151350 0.112179 -0.258142 -0.096888 0.177042 -0.030405 0.171329 - screen, screen2 0.640706 1.708182 - - Multipole point A02C 19.536596 43.306719 20.019587 - znuc, monopole 6.000000 -5.686439 - dipole 0.147468 0.069991 0.013557 - duadrupole 0.211125 0.081875 -0.293000 0.056665 0.026088 -0.009793 - octupole -0.080562 0.064792 -0.069734 -0.081134 0.040643 0.191017 0.029091 -0.110455 0.016343 -0.060049 - screen, screen2 0.731439 1.827189 - - Multipole point A03C 18.572298 40.802549 20.091313 - znuc, monopole 6.000000 -5.188604 - dipole 0.287821 -0.376450 0.044654 - duadrupole -0.078438 0.263091 -0.184653 -0.130204 -0.010839 -0.057149 - octupole 0.154202 -0.066939 -0.010607 0.076422 0.037680 -0.126335 -0.027074 -0.027868 -0.009483 0.023249 - screen, screen2 0.781238 1.960410 - - Multipole point A04S 15.309916 40.065835 19.724431 - znuc, monopole 16.000000 -15.424149 - dipole 0.645105 0.702589 -0.533508 - duadrupole 1.204718 -0.439167 -0.765551 0.204941 0.964000 -1.883321 - octupole -0.376726 0.162146 -0.007751 -0.064504 -0.144810 0.217808 0.152561 0.158918 -0.097642 -0.117519 - screen, screen2 0.643718 1.703737 - - Multipole point A05C 14.477393 42.417246 17.478696 - znuc, monopole 6.000000 -5.640629 - dipole -0.049828 0.012964 -0.126299 - duadrupole -0.086713 0.172782 -0.086070 0.198246 0.015502 -0.024956 - octupole -0.056685 -0.087927 -0.028493 0.015828 0.161274 0.009131 -0.132781 0.047554 0.072099 0.175924 - screen, screen2 0.959384 1.795310 - - Multipole point A06C 15.448781 44.812723 17.420950 - znuc, monopole 6.000000 -5.646592 - dipole -0.034572 0.011110 -0.116276 - duadrupole -0.170291 0.257434 -0.087143 0.104852 0.076555 -0.011620 - octupole -0.001075 0.050214 -0.014991 0.047446 -0.160109 0.001747 0.175100 -0.000672 -0.097661 -0.156172 - screen, screen2 0.939303 1.797140 - - Multipole point A07C 14.697119 46.561912 15.536366 - znuc, monopole 6.000000 -4.634467 - dipole -0.163232 0.355849 -0.376625 - duadrupole 0.022933 -0.066203 0.043270 -0.029798 0.042405 -0.032905 - octupole 0.066905 -0.052623 0.037692 -0.033015 0.046038 -0.056469 -0.083730 -0.010436 0.085637 0.041143 - screen, screen2 0.913471 1.850275 - - Multipole point A08N 14.079367 48.047096 14.017514 - znuc, monopole 7.000000 -6.844356 - dipole 0.128196 -0.266682 0.293977 - duadrupole 0.086050 -0.042359 -0.043691 0.077137 -0.049858 0.186337 - octupole -0.024985 0.019560 -0.010956 0.010338 -0.013703 0.014533 0.024660 0.010452 -0.029898 -0.022225 - screen, screen2 0.937336 1.888181 - - Multipole point A09C 12.631739 41.660223 15.697232 - znuc, monopole 6.000000 -4.633995 - dipole -0.401189 -0.134363 -0.337213 - duadrupole 0.044076 -0.065351 0.021276 -0.052673 0.059479 -0.009395 - octupole -0.000862 0.071606 0.028175 -0.027284 -0.078173 0.054551 0.049998 -0.053689 -0.044323 -0.068057 - screen, screen2 0.910782 1.850347 - - Multipole point A10N 11.026651 41.049700 14.305792 - znuc, monopole 7.000000 -6.841667 - dipole 0.310426 0.091617 0.265732 - duadrupole -0.070948 0.091461 -0.020513 -0.072876 -0.167404 -0.096084 - octupole -0.001131 -0.023490 -0.018307 0.014058 0.034435 -0.020126 -0.016128 0.021257 0.009432 0.017996 - screen, screen2 0.935205 1.886888 - - Multipole point A11N 20.198253 38.955904 20.487067 - znuc, monopole 7.000000 -7.064539 - dipole 0.008007 0.506325 0.003176 - duadrupole 0.542026 -0.452158 -0.089868 -0.144992 0.109388 0.037751 - octupole -0.049872 0.009996 0.025010 0.027426 -0.025766 0.018699 0.000756 0.031173 -0.037423 0.009422 - screen, screen2 0.835106 1.797177 - - Multipole point A12S 23.077255 40.148979 20.906881 - znuc, monopole 16.000000 -15.194130 - dipole -0.941861 0.461479 -0.227968 - duadrupole 0.657691 1.380421 -2.038112 0.516799 0.477705 -0.276530 - octupole 0.079313 -0.431186 -0.101331 0.400784 0.037962 0.079016 0.063368 -0.158329 0.030402 0.038334 - screen, screen2 0.661748 1.761689 - - Multipole point A13C 22.130451 43.271848 20.408007 - znuc, monopole 6.000000 -5.719035 - dipole -0.092509 0.118662 0.023762 - duadrupole 0.102512 0.148735 -0.251247 -0.127665 0.038462 -0.058863 - octupole 0.066522 0.033296 0.033078 -0.141141 -0.015825 -0.201472 -0.017252 0.134950 0.107845 0.011973 - screen, screen2 0.708596 1.735436 - - Multipole point A14C 23.812871 45.326428 20.394717 - znuc, monopole 6.000000 -4.624143 - dipole 0.367517 0.447125 -0.029070 - duadrupole -0.038324 -0.011888 0.050212 0.017149 -0.029084 -0.004836 - octupole -0.082638 -0.017348 0.002354 0.067724 -0.011182 0.121329 0.008828 -0.038691 -0.050375 -0.007160 - screen, screen2 0.881686 1.871547 - - Multipole point A15N 25.220466 47.029125 20.334908 - znuc, monopole 7.000000 -6.851920 - dipole -0.256429 -0.312423 0.018119 - duadrupole -0.009794 -0.087129 0.096923 -0.209786 0.013044 -0.009826 - octupole 0.020681 0.004365 -0.003281 -0.025182 0.001816 -0.038396 0.001465 0.017715 0.020817 0.003001 - screen, screen2 0.928391 1.884839 - - Multipole point BO21 18.608928 44.670244 19.816669 - znuc, monopole 0.000000 -0.356916 - dipole -0.109553 0.204132 0.059744 - duadrupole -0.127967 0.303138 -0.175171 -0.361286 0.022579 -0.002456 - octupole 0.135031 0.064490 0.081833 0.097857 -0.020810 -0.250721 -0.061023 0.115690 -0.162347 0.059315 - screen, screen2 10.000000 10.000000 - - Multipole point BO32 19.054447 42.054634 20.055450 - znuc, monopole 0.000000 -0.123866 - dipole -0.135096 0.067486 -0.004072 - duadrupole 0.518270 -0.149121 -0.369149 -0.133532 0.099040 -0.017364 - octupole 0.006938 -0.415001 0.020563 0.384074 -0.195901 0.173546 0.175337 -0.180484 0.030927 0.019924 - screen, screen2 10.000000 10.000000 - - Multipole point BO43 16.941107 40.434192 19.907872 - znuc, monopole 0.000000 -0.358848 - dipole -0.205196 -0.104126 0.064082 - duadrupole 0.439458 -0.315813 -0.123645 0.205636 0.025515 0.021949 - octupole -0.362347 -0.032097 -0.067519 -0.068455 -0.111862 0.234600 0.179381 0.127747 0.100551 -0.034254 - screen, screen2 10.000000 10.000000 - - Multipole point BO54 14.893655 41.241541 18.601564 - znuc, monopole 0.000000 -0.356746 - dipole -0.023721 -0.143477 0.199345 - duadrupole -0.140991 0.019887 0.121103 -0.078949 0.001930 -0.434804 - octupole -0.128235 0.066191 -0.098878 0.110012 -0.100436 0.054183 0.199314 0.074053 -0.176203 -0.154845 - screen, screen2 10.000000 10.000000 - - Multipole point BO61 16.565021 45.423246 18.517351 - znuc, monopole 0.000000 -0.383529 - dipole 0.110502 0.216246 0.112894 - duadrupole 0.231615 -0.257352 0.025736 0.034025 0.310740 0.545622 - octupole -0.150223 -0.184993 0.116290 -0.324246 0.434434 -0.009658 -0.550724 0.159881 0.509238 0.036069 - screen, screen2 10.000000 10.000000 - - Multipole point BO65 14.963087 43.614984 17.449823 - znuc, monopole 0.000000 -0.379962 - dipole 0.046960 -0.009670 0.308462 - duadrupole -0.281472 -0.117989 0.399461 0.102856 0.583238 -0.213632 - octupole 0.190699 0.292172 0.613901 -0.301576 -0.166371 -0.195835 -0.447530 0.005136 0.009404 -0.097493 - screen, screen2 0.215933 1.658300 - - Multipole point BO76 15.072950 45.687318 16.478658 - znuc, monopole 0.000000 -0.113790 - dipole 0.053681 -0.079077 0.047152 - duadrupole 0.177104 0.006089 -0.183194 0.206575 0.019465 0.143936 - octupole 0.090233 -0.197003 -0.239935 0.184502 0.227648 -0.047722 0.012288 -0.042511 0.012501 0.186798 - screen, screen2 10.000000 10.000000 - - Multipole point BO87 14.388243 47.304504 14.776940 - znuc, monopole 0.000000 -1.515371 - dipole -0.088059 0.228151 -0.227536 - duadrupole -0.226596 0.063980 0.162615 -0.200282 0.195785 -0.428331 - octupole -0.091256 0.060414 -0.057038 0.055047 -0.054877 0.044246 0.111914 0.047010 -0.115460 -0.079857 - screen, screen2 0.567029 1.577915 - - Multipole point BO95 13.554566 42.038734 16.587964 - znuc, monopole 0.000000 -0.139461 - dipole 0.055226 -0.003360 0.063646 - duadrupole -0.117989 0.227615 -0.109626 -0.142766 -0.071307 -0.108121 - octupole -0.091909 -0.188995 -0.277331 0.069309 -0.049758 0.131139 0.327089 -0.039230 0.119686 -0.053147 - screen, screen2 10.000000 10.000000 - - Multipole point BO109 11.829195 41.354962 15.001512 - znuc, monopole 0.000000 -1.515409 - dipole -0.241222 -0.100815 -0.209112 - duadrupole 0.208275 -0.288891 0.080616 0.152589 0.441844 0.142774 - octupole -0.040090 -0.095467 -0.079919 0.058683 0.126158 -0.051889 -0.046239 0.091979 0.036784 0.083877 - screen, screen2 0.569386 1.584627 - - Multipole point BO113 19.385275 39.879226 20.289190 - znuc, monopole 0.000000 -0.573241 - dipole 0.246452 0.115721 -0.003434 - duadrupole 0.270648 0.326208 -0.596855 0.171767 0.173248 0.037718 - octupole -0.344269 -0.046395 0.191856 -0.007750 -0.171132 0.125564 -0.020724 0.218705 0.054145 -0.058621 - screen, screen2 10.000000 6.946289 - - Multipole point BO1211 21.637754 39.552442 20.696974 - znuc, monopole 0.000000 -0.321812 - dipole 0.145840 0.026718 0.010065 - duadrupole 0.221927 0.003922 -0.225849 0.128314 0.089248 0.007836 - octupole -0.052482 -0.017862 -0.101437 -0.090246 0.034757 0.166575 0.066680 -0.114093 0.108108 -0.077670 - screen, screen2 10.000000 10.000000 - - Multipole point BO132 20.833523 43.289284 20.213797 - znuc, monopole 0.000000 -0.381477 - dipole -0.062638 -0.114049 -0.023850 - duadrupole 0.071236 0.413968 -0.485205 0.026093 0.083923 -0.225116 - octupole 0.195067 0.254354 0.246051 0.014825 0.033884 -0.213914 -0.279935 0.018847 -0.269179 0.111318 - screen, screen2 10.000000 1.548330 - - Multipole point BO1312 22.603853 41.710414 20.657444 - znuc, monopole 0.000000 -0.445522 - dipole 0.060055 -0.227354 0.024433 - duadrupole 0.021753 0.415169 -0.436922 -0.230889 0.130921 -0.156752 - octupole -0.174029 -0.208769 -0.072703 0.067761 -0.017390 0.228215 0.090093 -0.054186 0.141008 -0.037712 - screen, screen2 1.692955 10.000000 - - Multipole point BO1413 22.971661 44.299138 20.401362 - znuc, monopole 0.000000 -0.094348 - dipole 0.023833 -0.134944 0.004158 - duadrupole -0.090198 -0.007419 0.097617 -0.237041 -0.005394 -0.010479 - octupole -0.138702 -0.038897 -0.021776 0.027863 -0.007098 0.125103 0.028874 0.013599 0.011034 -0.025734 - screen, screen2 10.000000 10.000000 - - Multipole point BO1514 24.516668 46.177776 20.364812 - znuc, monopole 0.000000 -1.529454 - dipole 0.221723 0.265565 -0.005667 - duadrupole 0.053653 0.238490 -0.292143 0.457319 -0.029902 -0.030180 - octupole 0.084792 -0.000751 -0.009942 -0.105320 0.003154 -0.171502 0.006789 0.086709 0.106070 0.007951 - screen, screen2 0.574522 1.575481 - - Polarizability point coords 19.437335 39.918783 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole -8.632814 12.000000 6.000000 - old conjugated induced dipole 0.000000 14.671619 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 11.793233 40.806317 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 12.000000 6.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole -4.078531 12.000000 6.000000 - old induced dipole 0.000000 15.284419 1.858266 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 46.467977 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 18.954885 -3.653948 - induced dipole -2.847959 14.003070 7.000000 - conjugated induced dipole 0.000000 9.783282 -5.747740 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole -9.029232 14.003070 -231584178474632390847141970017375815706539969331281128078915168015826259279872.000000 - - Polarizability point coords 14.733249 47.730735 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 42.015980 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 44.316835 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 39.520610 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 44.558292 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 40.494051 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 45.713335 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 42.104384 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 43.440637 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 43.195437 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 41.875902 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 45.340819 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 43.311040 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 41.354426 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 43.823409 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 47.551667 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 40.861049 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 48.501309 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 40.173925 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 39.253639 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 38.306996 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 45.853736 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 41.759181 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 46.650331 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 41.484681 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 46.958813 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 46.300428 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 46.061107 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 40.414917 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 39.980764 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 39.817675 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 47.282911 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000000 0.000000 0.000000 - conjugated induced dipole 0.000000 0.000000 0.000000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - - IND DIPOLES NORM: 0.022844 - IND DIPOLES NORM: 0.004631 - IND DIPOLES NORM: 0.001148 - IND DIPOLES NORM: 0.000319 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 -Fragment 0 - Polarizability point coords -11.016969 2.599261 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field -0.000707 -0.002083 0.004937 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole -0.000502 -0.006235 0.000930 - old conjugated induced dipole 0.002419 -0.004872 0.001639 - - Polarizability point coords -18.521619 2.944467 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000636 0.001450 0.002707 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.017774 -0.011888 0.014683 - old conjugated induced dipole 0.014358 -0.005896 0.013284 - - Polarizability point coords -5.746409 -1.764403 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field -0.005845 0.004147 0.001820 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole -0.063346 0.043899 0.005721 - old conjugated induced dipole -0.055842 0.056799 0.006258 - - Polarizability point coords -16.153618 -2.579263 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field -0.000242 0.002270 0.001640 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.003843 0.029042 0.022595 - old conjugated induced dipole 0.008031 0.026943 0.024571 - - Polarizability point coords -15.487096 0.880237 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.001508 0.000341 0.002188 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.013189 -0.004500 0.010285 - old conjugated induced dipole 0.010329 -0.004071 0.012280 - - Polarizability point coords -10.358728 4.885969 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000486 -0.002308 0.002026 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole -0.002879 -0.021657 -0.001455 - old conjugated induced dipole 0.001239 -0.015466 0.003342 - - Polarizability point coords -6.515775 4.722878 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000536 0.002973 -0.001170 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.024576 0.025280 -0.002707 - old conjugated induced dipole 0.021953 0.024514 -0.010846 - - Polarizability point coords -11.326355 0.145353 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000657 -0.000938 0.005512 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.004785 -0.002957 0.007603 - old conjugated induced dipole 0.011858 0.007327 0.008705 - - Polarizability point coords -12.954796 4.209593 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.001435 -0.003757 0.003998 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.026692 -0.007223 0.008401 - old conjugated induced dipole 0.024722 -0.010399 0.005993 - - Polarizability point coords -16.439681 2.687667 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000908 0.000560 0.001450 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.008021 -0.001430 0.006467 - old conjugated induced dipole 0.006680 -0.000245 0.007225 - - Polarizability point coords -6.977683 0.386808 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field -0.004368 -0.000546 0.002087 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole -0.009459 0.003713 0.000482 - old conjugated induced dipole -0.009703 0.006827 0.001297 - - Polarizability point coords -14.916141 -1.009688 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.001286 0.001070 0.002191 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.007350 0.008201 0.009724 - old conjugated induced dipole 0.006616 0.006977 0.011000 - - Polarizability point coords -9.283615 1.392603 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field -0.003441 -0.002380 0.004383 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole -0.032580 -0.005385 0.002398 - old conjugated induced dipole -0.029267 -0.003579 0.004952 - - Polarizability point coords -7.341642 2.827740 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field -0.002486 -0.000564 -0.000314 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole -0.009130 -0.008630 -0.003112 - old conjugated induced dipole -0.008989 -0.006449 -0.002117 - - Polarizability point coords -15.087400 3.349220 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.001284 -0.001360 0.001865 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.007992 0.001162 0.007068 - old conjugated induced dipole 0.007504 0.002361 0.008889 - - Polarizability point coords -9.080867 1.508206 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field -0.002041 -0.001230 0.003268 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole -0.021085 -0.001460 0.001599 - old conjugated induced dipole -0.016161 -0.000422 0.004574 - - Polarizability point coords -13.481969 -0.637174 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.002143 0.000489 0.003387 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.033173 -0.007600 0.027393 - old conjugated induced dipole 0.028333 -0.007801 0.030425 - - Polarizability point coords -14.589093 1.263009 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.001272 0.000178 0.002191 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.013634 -0.005736 0.010955 - old conjugated induced dipole 0.012784 -0.003818 0.011435 - - Polarizability point coords -4.328854 -2.848026 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field -0.001547 0.005895 -0.000772 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole -0.008720 0.015807 -0.002368 - old conjugated induced dipole -0.007606 0.016649 -0.001351 - - Polarizability point coords -19.444616 3.842599 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field -0.000198 0.003417 0.004966 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.001749 0.004775 0.016411 - old conjugated induced dipole -0.000061 0.005522 0.015883 - - Polarizability point coords -16.090221 -3.797662 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field -0.001729 0.004592 0.003383 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000865 0.016467 0.014862 - old conjugated induced dipole 0.000106 0.015979 0.015390 - - Polarizability point coords -8.607879 5.183033 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000107 -0.000237 -0.000261 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.004462 -0.001746 0.000735 - old conjugated induced dipole 0.002994 -0.001829 0.000320 - - Polarizability point coords -9.849258 6.396648 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.001901 -0.002245 0.000818 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.006347 -0.016593 0.000811 - old conjugated induced dipole 0.007353 -0.013869 0.001598 - - Polarizability point coords -15.050888 4.288729 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.002293 -0.003677 0.003470 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.016570 -0.009874 0.021011 - old conjugated induced dipole 0.018333 -0.019255 0.008873 - - Polarizability point coords -5.584314 -1.596696 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field -0.004060 0.003580 0.000890 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole -0.046958 0.039179 -0.007441 - old conjugated induced dipole -0.039937 0.045846 0.002781 - - Polarizability point coords -17.818187 3.218967 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000950 0.002180 0.003856 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.028024 -0.017077 0.022943 - old conjugated induced dipole 0.015224 -0.006010 0.022514 - - Polarizability point coords -12.792784 -1.357463 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.004268 0.000857 0.004513 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.068050 -0.015625 0.045166 - old conjugated induced dipole 0.061942 0.008873 0.047522 - - Polarizability point coords -18.188304 3.897331 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000947 0.002830 0.001995 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.011763 0.007583 0.014002 - old conjugated induced dipole 0.015109 0.002583 0.017046 - - Polarizability point coords -15.248292 -3.027089 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000394 0.003107 0.002306 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.017229 0.015360 0.023246 - old conjugated induced dipole 0.008731 0.020510 0.020878 - - Polarizability point coords -5.000590 -1.150117 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field -0.003842 0.002906 0.000499 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole -0.020830 0.022726 -0.000901 - old conjugated induced dipole -0.022286 0.021511 0.000192 - - Polarizability point coords -11.773264 -1.946686 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.003305 -0.001466 0.005326 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.031823 -0.013065 0.031206 - old conjugated induced dipole 0.032768 -0.007049 0.032022 - - Polarizability point coords -14.725003 5.450007 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000812 -0.005388 0.001435 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.010155 -0.041713 0.001546 - old conjugated induced dipole 0.005860 -0.039807 0.004393 - - Polarizability point coords -6.863948 4.529718 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field -0.001008 0.001477 -0.004623 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole -0.025817 -0.011418 -0.033335 - old conjugated induced dipole -0.014981 -0.002807 -0.031806 - - Polarizability point coords -10.544201 4.784860 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field -0.000766 -0.003524 0.002810 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole -0.012761 -0.031001 0.001118 - old conjugated induced dipole -0.007779 -0.029252 0.000281 - - Polarizability point coords -15.418827 -2.255167 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000204 0.002371 0.001742 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.009280 0.038168 0.020381 - old conjugated induced dipole 0.010164 0.031452 0.028358 - -Fragment 1 - Polarizability point coords -4.363992 -3.786974 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000034 -0.000048 0.000063 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.140658 -3.441768 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000043 -0.000021 0.000004 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 -8.150638 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000024 -0.000004 -0.000019 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.772657 -8.965498 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 0.000030 0.000002 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 -5.505998 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000055 0.000013 0.000053 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 -1.500266 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000077 -0.000110 0.000002 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 -1.663357 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000061 -0.000130 -0.000100 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 -6.240882 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000013 0.000003 0.000055 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 -2.176641 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000014 -0.000066 0.000054 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 -3.698568 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000079 -0.000022 0.000040 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 -5.999427 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000037 -0.000012 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 -7.395923 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 0.000049 0.000033 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 -4.993632 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000024 -0.000037 0.000019 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 -3.558495 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000025 -0.000086 -0.000031 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 -3.037015 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000042 -0.000041 0.000066 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 -4.878029 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000048 -0.000043 0.000038 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 -7.023409 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000021 0.000033 0.000057 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 -5.123226 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000093 0.000034 0.000094 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 -9.234261 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 0.000012 -0.000029 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 -2.543636 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000026 -0.000025 -0.000005 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 -10.183897 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000018 0.000024 -0.000007 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 -1.203202 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000058 -0.000089 -0.000063 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 0.010413 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000064 -0.000072 -0.000067 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 -2.097506 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000038 0.000026 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 -7.982931 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 -0.000010 -0.000027 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 -3.167268 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000059 -0.000029 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 -7.743698 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 0.000009 0.000030 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 -2.488904 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000043 -0.000034 0.000004 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 -9.413324 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000025 0.000037 0.000003 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 -7.536352 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000039 -0.000007 -0.000034 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 -8.332921 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 0.000023 0.000033 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 -0.936228 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000067 0.000028 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 -1.856517 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000020 -0.000083 -0.000074 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 -1.601375 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000047 -0.000074 -0.000007 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 -8.641402 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000036 0.000043 -0.000002 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 2 - Polarizability point coords 10.544201 -4.784860 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000766 0.003524 -0.002810 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000036 -0.000062 -0.000011 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.012761 0.031001 -0.001118 - old conjugated induced dipole 0.007779 0.029252 -0.000281 - - Polarizability point coords 18.188304 -3.897331 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field -0.000947 -0.002830 -0.001995 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000014 -0.000049 -0.000018 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole -0.011763 -0.007583 -0.014002 - old conjugated induced dipole -0.015109 -0.002583 -0.017046 - - Polarizability point coords 5.746327 1.764335 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.005845 -0.004147 -0.001820 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000098 -0.000082 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.063351 -0.043904 -0.005722 - old conjugated induced dipole 0.055846 -0.056805 -0.006259 - - Polarizability point coords 15.248291 3.027089 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field -0.000394 -0.003107 -0.002306 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000029 -0.000064 -0.000047 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole -0.017229 -0.015360 -0.023246 - old conjugated induced dipole -0.008731 -0.020509 -0.020878 - - Polarizability point coords 16.439681 -2.687667 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field -0.000908 -0.000560 -0.001450 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000011 -0.000056 -0.000021 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole -0.008021 0.001430 -0.006467 - old conjugated induced dipole -0.006680 0.000245 -0.007225 - - Polarizability point coords 6.977683 -0.386808 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.004368 0.000546 -0.002087 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000016 -0.000099 -0.000052 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.009459 -0.003713 -0.000482 - old conjugated induced dipole 0.009703 -0.006827 -0.001297 - - Polarizability point coords 8.607879 -5.183033 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field -0.000107 0.000237 0.000261 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000046 -0.000072 -0.000006 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole -0.004462 0.001746 -0.000735 - old conjugated induced dipole -0.002995 0.001829 -0.000320 - - Polarizability point coords 11.326355 -0.145353 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field -0.000657 0.000938 -0.005512 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000072 -0.000039 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole -0.004785 0.002957 -0.007603 - old conjugated induced dipole -0.011858 -0.007327 -0.008705 - - Polarizability point coords 12.954796 -4.209593 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field -0.001435 0.003757 -0.003998 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000027 -0.000057 -0.000015 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole -0.026692 0.007223 -0.008401 - old conjugated induced dipole -0.024722 0.010399 -0.005993 - - Polarizability point coords 14.916141 1.009688 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field -0.001286 -0.001070 -0.002191 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000011 -0.000065 -0.000039 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole -0.007350 -0.008201 -0.009724 - old conjugated induced dipole -0.006616 -0.006977 -0.011000 - - Polarizability point coords 11.016969 -2.599261 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000707 0.002083 -0.004937 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000023 -0.000071 -0.000023 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000502 0.006235 -0.000930 - old conjugated induced dipole -0.002419 0.004872 -0.001639 - - Polarizability point coords 14.589093 -1.263009 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field -0.001272 -0.000178 -0.002191 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000066 -0.000028 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole -0.013634 0.005736 -0.010955 - old conjugated induced dipole -0.012784 0.003818 -0.011435 - - Polarizability point coords 9.080866 -1.508206 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.002041 0.001230 -0.003268 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000019 -0.000090 -0.000035 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.021085 0.001460 -0.001599 - old conjugated induced dipole 0.016161 0.000422 -0.004574 - - Polarizability point coords 7.341642 -2.827740 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.002486 0.000564 0.000314 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000035 -0.000091 -0.000025 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.009130 0.008630 0.003112 - old conjugated induced dipole 0.008989 0.006449 0.002117 - - Polarizability point coords 13.481969 0.637174 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field -0.002143 -0.000489 -0.003387 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000066 -0.000039 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole -0.033173 0.007600 -0.027393 - old conjugated induced dipole -0.028333 0.007801 -0.030425 - - Polarizability point coords 9.283615 -1.392603 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.003441 0.002380 -0.004383 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000020 -0.000079 -0.000034 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.032580 0.005385 -0.002398 - old conjugated induced dipole 0.029267 0.003579 -0.004952 - - Polarizability point coords 15.087400 -3.349220 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field -0.001284 0.001360 -0.001865 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000018 -0.000055 -0.000019 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole -0.007992 -0.001162 -0.007068 - old conjugated induced dipole -0.007504 -0.002361 -0.008889 - - Polarizability point coords 15.487096 -0.880237 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field -0.001508 -0.000341 -0.002188 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000058 -0.000028 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole -0.013189 0.004500 -0.010285 - old conjugated induced dipole -0.010329 0.004071 -0.012280 - - Polarizability point coords 4.328854 2.848026 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.001547 -0.005895 0.000772 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000106 -0.000114 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.008720 -0.015807 0.002368 - old conjugated induced dipole 0.007606 -0.016649 0.001351 - - Polarizability point coords 19.444616 -3.842599 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000198 -0.003417 -0.004966 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 -0.000046 -0.000018 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole -0.001749 -0.004775 -0.016411 - old conjugated induced dipole 0.000061 -0.005522 -0.015883 - - Polarizability point coords 16.090221 3.797662 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.001729 -0.004592 -0.003383 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000037 -0.000060 -0.000047 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole -0.000865 -0.016467 -0.014861 - old conjugated induced dipole -0.000106 -0.015979 -0.015390 - - Polarizability point coords 6.863949 -4.529717 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.001008 -0.001477 0.004623 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000077 -0.000010 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.025817 0.011418 0.033335 - old conjugated induced dipole 0.014981 0.002807 0.031806 - - Polarizability point coords 14.725003 -5.450007 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field -0.000812 0.005388 -0.001435 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000028 -0.000048 -0.000011 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole -0.010155 0.041713 -0.001546 - old conjugated induced dipole -0.005860 0.039807 -0.004393 - - Polarizability point coords 9.849258 -6.396648 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field -0.001901 0.002245 -0.000818 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000047 -0.000059 -0.000001 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole -0.006347 0.016593 -0.000811 - old conjugated induced dipole -0.007353 0.013869 -0.001598 - - Polarizability point coords 5.000566 1.150095 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.003842 -0.002906 -0.000499 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000111 -0.000084 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.020829 -0.022725 0.000901 - old conjugated induced dipole 0.022286 -0.021510 -0.000193 - - Polarizability point coords 18.521619 -2.944467 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field -0.000636 -0.001450 -0.002707 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 -0.000049 -0.000020 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole -0.017774 0.011888 -0.014683 - old conjugated induced dipole -0.014358 0.005896 -0.013284 - - Polarizability point coords 11.773264 1.946686 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field -0.003305 0.001466 -0.005326 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000010 -0.000069 -0.000051 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole -0.031823 0.013065 -0.031206 - old conjugated induced dipole -0.032768 0.007049 -0.032022 - - Polarizability point coords 17.818187 -3.218967 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field -0.000950 -0.002180 -0.003856 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000011 -0.000054 -0.000020 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole -0.028024 0.017077 -0.022943 - old conjugated induced dipole -0.015224 0.006010 -0.022514 - - Polarizability point coords 15.418828 2.255166 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field -0.000204 -0.002371 -0.001742 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000026 -0.000068 -0.000044 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole -0.009280 -0.038168 -0.020381 - old conjugated induced dipole -0.010164 -0.031452 -0.028358 - - Polarizability point coords 5.584419 1.596786 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.004061 -0.003580 -0.000890 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000112 -0.000089 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.046956 -0.039177 0.007441 - old conjugated induced dipole 0.039935 -0.045844 -0.002781 - - Polarizability point coords 12.792784 1.357463 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field -0.004268 -0.000857 -0.004513 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000001 -0.000059 -0.000041 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole -0.068050 0.015625 -0.045166 - old conjugated induced dipole -0.061942 -0.008873 -0.047523 - - Polarizability point coords 15.050888 -4.288728 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field -0.002293 0.003677 -0.003470 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000022 -0.000046 -0.000015 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole -0.016570 0.009874 -0.021011 - old conjugated induced dipole -0.018333 0.019256 -0.008873 - - Polarizability point coords 6.515774 -4.722878 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field -0.000536 -0.002973 0.001170 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000053 -0.000091 -0.000006 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole -0.024576 -0.025280 0.002707 - old conjugated induced dipole -0.021953 -0.024514 0.010846 - - Polarizability point coords 10.358728 -4.885969 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field -0.000486 0.002308 -0.002026 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000039 -0.000069 -0.000009 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.002879 0.021657 0.001455 - old conjugated induced dipole -0.001239 0.015466 -0.003342 - - Polarizability point coords 16.153617 2.579264 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000242 -0.002270 -0.001640 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000024 -0.000060 -0.000042 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole -0.003843 -0.029042 -0.022595 - old conjugated induced dipole -0.008031 -0.026943 -0.024571 - -Fragment 3 - Polarizability point coords 4.836760 1.601375 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000007 -0.000004 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.807344 2.488904 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000005 -0.000008 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 8.150570 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000001 -0.000003 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.132670 9.413324 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000006 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 3.698568 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000001 -0.000004 -0.000009 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 5.999427 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000002 -0.000004 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 1.203202 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000006 -0.000002 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 6.240882 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000003 -0.000007 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 2.176641 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000008 -0.000006 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 7.395923 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000001 -0.000001 -0.000008 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 3.786974 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000005 -0.000006 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 5.123226 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000003 -0.000008 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 4.878029 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000003 -0.000005 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 3.558495 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000004 -0.000003 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 7.023409 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000002 -0.000008 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 4.993632 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000004 -0.000005 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 3.037015 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000006 -0.000009 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 5.505998 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000003 -0.000010 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 9.234261 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000001 -0.000003 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 2.543636 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000005 -0.000006 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 10.183897 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000001 -0.000000 -0.000005 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 1.856518 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000005 -0.000002 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 0.936228 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000009 -0.000007 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 -0.010413 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000001 -0.000007 -0.000002 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 7.536330 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000002 -0.000003 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 3.441768 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000004 -0.000008 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 8.332921 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000001 -0.000007 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 3.167268 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000004 -0.000007 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 8.641401 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000001 -0.000006 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 7.983021 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000001 -0.000003 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 7.743698 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000005 -0.000001 -0.000009 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 2.097506 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000007 -0.000010 -0.000010 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 1.663357 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000001 -0.000004 -0.000002 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 1.500266 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 -0.000006 -0.000003 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 8.965499 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000001 -0.000007 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 4 - Polarizability point coords -19.097640 2.599261 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.602290 2.944467 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 -1.764403 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.234289 -2.579263 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 0.880237 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 4.885969 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 4.722878 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 0.145353 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 4.209593 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 2.687667 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 0.386808 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 -1.009688 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 1.392603 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 2.827740 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 3.349220 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 1.508206 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 -0.637174 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 1.263009 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 -2.848026 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 3.842599 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 -3.797662 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 5.183033 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 6.396648 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 4.288729 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 -1.596696 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 3.218967 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 -1.357463 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 3.897331 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 -3.027089 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 -1.150117 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 -1.946686 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 5.450007 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 4.529718 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 4.784860 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 -2.255167 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 5 - Polarizability point coords -12.444663 -3.786974 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000033 0.000003 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.940013 -3.441768 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000028 -0.000038 -0.000013 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 -8.150638 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000064 -0.000017 0.000037 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.308014 -8.965498 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000046 -0.000029 0.000006 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 -5.505998 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000039 -0.000032 -0.000002 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 -1.500266 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 -0.000038 -0.000004 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 -1.663357 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000065 -0.000040 0.000010 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 -6.240882 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 -0.000028 0.000010 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 -2.176641 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000041 -0.000034 -0.000006 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 -3.698568 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000035 -0.000038 -0.000010 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 -5.999427 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000063 -0.000027 0.000025 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 -7.395923 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000046 -0.000031 0.000004 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 -4.993632 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000054 -0.000029 0.000013 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 -3.558495 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000061 -0.000034 0.000015 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 -3.037015 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000036 -0.000034 -0.000008 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 -4.878029 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000058 -0.000033 0.000012 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 -7.023409 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000046 -0.000028 0.000006 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 -5.123226 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000043 -0.000036 -0.000003 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 -9.234261 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000069 -0.000011 0.000047 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 -2.543636 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000024 -0.000041 -0.000018 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 -10.183897 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 -0.000027 0.000009 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 -1.203202 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000054 -0.000037 0.000002 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 0.010413 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000048 -0.000038 -0.000006 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 -2.097506 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000034 -0.000030 -0.000007 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 -7.982931 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000070 -0.000019 0.000038 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 -3.167268 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 -0.000043 -0.000015 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 -7.743698 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000044 -0.000022 0.000011 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 -2.488904 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000027 -0.000040 -0.000017 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 -9.413324 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000028 0.000009 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 -7.536352 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000068 -0.000019 0.000040 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 -8.332921 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000051 -0.000023 0.000014 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 -0.936228 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000034 -0.000034 -0.000013 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 -1.856517 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000057 -0.000034 0.000013 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 -1.601375 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000047 -0.000034 -0.000001 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 -8.641402 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000033 0.000006 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 6 - Polarizability point coords 2.463531 -4.784861 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.107633 -3.897328 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 1.764332 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.167617 3.027091 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 -2.687665 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 -0.386810 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 -5.183035 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 -0.145353 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 -4.209593 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 1.009690 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 -2.599261 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 -1.263007 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 -1.508207 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 -2.827742 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 0.637175 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 -1.392605 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 -3.349219 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 -0.880236 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 2.848022 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 -3.842595 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 3.797665 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 -4.529720 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 -5.450006 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 -6.396649 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 1.150091 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 -2.944464 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 1.946686 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 -3.218964 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 2.255168 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 1.596783 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 1.357463 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 -4.288727 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 -4.722881 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 -4.885970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 2.579266 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 7 - Polarizability point coords -3.243914 1.601374 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000468 -0.000326 0.000669 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.888016 2.488907 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000788 0.000385 0.004234 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 8.150567 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000341 0.000086 0.000352 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.948000 9.413326 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000803 0.001443 0.000523 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 3.698570 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000055 0.000795 0.002604 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 5.999425 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000433 0.000005 0.000485 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 1.203200 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000479 -0.000377 0.000450 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 6.240882 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000358 0.000227 0.000897 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 2.176642 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000446 -0.000239 0.001138 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 7.395925 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000157 0.001141 0.001241 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 3.786974 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000480 -0.000080 0.000931 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 5.123228 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000210 0.000787 0.001796 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 4.878028 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000539 -0.000023 0.000773 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 3.558492 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000460 -0.000180 0.000472 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 7.023410 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000172 0.000579 0.001111 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 4.993630 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000420 -0.000013 0.000656 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 3.037016 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000258 0.000092 0.001743 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 5.505999 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000064 0.000730 0.001523 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 9.234257 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000319 0.000096 0.000272 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 2.543640 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002468 -0.000118 0.005909 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 10.183899 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001548 0.001078 -0.000830 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 1.856515 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000361 -0.000244 0.000310 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 0.936229 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000380 -0.000421 0.001429 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 -0.010414 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000498 -0.000491 0.000458 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 7.536326 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000363 0.000044 0.000329 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 3.441771 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000748 0.001066 0.003925 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 8.332921 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000245 0.000455 0.000809 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 3.167271 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000497 0.001291 0.005160 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 8.641403 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001408 0.001887 0.000627 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 7.983018 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000402 0.000094 0.000379 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 7.743698 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000173 0.000347 0.000751 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 2.097508 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000212 -0.000152 0.001146 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 1.663354 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000460 -0.000345 0.000316 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 1.500265 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000598 -0.000432 0.000767 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 8.965501 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000855 0.001484 0.000105 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 8 - Polarizability point coords -11.016969 15.371730 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000199 -0.000045 -0.000228 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.521619 15.716937 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000289 -0.000188 -0.000391 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 11.008067 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001254 0.003452 -0.000634 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.153618 10.193207 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001279 0.000237 -0.001147 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 13.652707 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000114 0.000170 -0.000468 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 17.658439 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000190 0.000143 -0.000168 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 17.495348 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000191 0.000352 -0.000143 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 12.917822 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000102 -0.000943 -0.000202 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 16.982063 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000127 0.000111 -0.000218 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 15.460137 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000253 0.000013 -0.000379 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 13.159277 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001085 0.000695 -0.000337 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 11.762781 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000190 0.000207 -0.000411 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 14.165073 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000575 -0.000148 -0.000308 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 15.600210 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000395 0.000375 -0.000194 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 16.121690 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000142 0.000113 -0.000297 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 14.280676 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000587 -0.000107 -0.000193 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 12.135296 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000505 -0.000165 -0.000232 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 14.035478 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000153 0.000072 -0.000331 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 9.924444 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001225 0.004294 -0.001188 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 16.615069 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000231 -0.000263 -0.000288 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 8.974808 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002878 -0.000193 -0.001711 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 17.955503 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000194 0.000234 -0.000146 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 19.169118 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000148 0.000185 -0.000135 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 17.061198 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000118 0.000176 -0.000244 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 11.175774 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001081 0.002759 -0.000908 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 15.991437 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000294 -0.000183 -0.000339 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 11.415007 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001815 -0.000645 -0.000730 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 16.669800 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000248 -0.000133 -0.000320 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 9.745380 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001145 0.000900 -0.000781 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 11.622353 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000463 0.002448 -0.000518 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 10.825784 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002098 -0.002687 0.000818 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 18.222477 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000141 0.000113 -0.000210 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 17.302188 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000195 0.000371 -0.000122 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 17.557330 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000177 0.000158 -0.000174 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 10.517303 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001162 0.000283 -0.000803 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 9 - Polarizability point coords -4.363992 8.985495 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 0.000027 -0.000028 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.140658 9.330702 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000023 0.000009 -0.000007 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 4.621832 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000040 0.000072 -0.000114 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.772657 3.806972 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000079 -0.000025 -0.000022 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 7.266472 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000034 0.000014 -0.000028 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 11.272204 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 0.000023 -0.000017 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 11.109113 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 0.000020 -0.000001 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 6.531587 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000020 0.000028 -0.000044 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 10.595828 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000007 0.000019 -0.000020 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 9.073902 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000027 0.000016 -0.000016 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 6.773043 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000008 0.000070 -0.000041 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 5.376546 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000070 0.000012 -0.000045 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 7.778838 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 0.000035 -0.000032 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 9.213975 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000036 -0.000013 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 9.735455 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000018 0.000017 -0.000020 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 7.894441 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 0.000046 -0.000031 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 5.749061 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000041 0.000019 -0.000050 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 7.649243 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000038 0.000025 -0.000033 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 3.538209 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000073 0.000079 -0.000194 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 10.228834 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000018 0.000008 -0.000003 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 2.588573 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000082 -0.000060 -0.000010 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 11.569268 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 0.000019 -0.000011 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 12.782883 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 0.000015 -0.000011 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 10.674963 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000010 0.000012 -0.000015 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 4.789539 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000056 0.000114 -0.000125 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 9.605202 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000025 0.000013 -0.000006 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 5.028772 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000031 0.000007 -0.000044 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 10.283566 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000020 0.000011 -0.000007 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 3.359146 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000114 -0.000039 -0.000035 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 5.236118 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000036 0.000103 -0.000109 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 4.439549 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000046 0.000023 -0.000070 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 11.836242 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000009 0.000015 -0.000014 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 10.915953 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000020 -0.000011 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 11.171095 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 0.000019 -0.000017 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 4.131068 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000112 -0.000013 -0.000024 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 10 - Polarizability point coords 10.544201 7.987610 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000024 -0.000037 -0.000076 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.188304 8.875139 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000039 -0.000025 -0.000045 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 14.536805 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000016 0.000005 -0.000104 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.248291 15.799559 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000049 0.000006 -0.000056 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 10.084803 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000041 -0.000022 -0.000053 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 12.385662 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000026 -0.000008 -0.000106 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 7.589437 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000025 -0.000043 -0.000092 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 12.627117 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000033 -0.000010 -0.000075 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 8.562876 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000029 -0.000031 -0.000065 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 13.782158 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000045 -0.000004 -0.000060 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 10.173209 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000032 -0.000024 -0.000078 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 11.509461 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000044 -0.000015 -0.000063 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 11.264264 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000036 -0.000016 -0.000095 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 9.944730 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000027 -0.000026 -0.000105 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 13.409644 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000038 -0.000007 -0.000065 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 11.379867 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000027 -0.000017 -0.000087 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 9.423250 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000033 -0.000025 -0.000057 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 11.892233 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000038 -0.000014 -0.000056 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 15.620496 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000011 0.000015 -0.000112 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 8.929871 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000040 -0.000024 -0.000041 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 16.570132 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000051 0.000009 -0.000051 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 8.242753 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000015 -0.000039 -0.000099 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 7.322463 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000027 -0.000034 -0.000055 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 6.375822 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000023 -0.000049 -0.000079 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 13.922565 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000017 0.000005 -0.000115 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 9.828003 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000040 -0.000021 -0.000044 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 14.719156 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000034 -0.000000 -0.000071 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 9.553503 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000045 -0.000023 -0.000048 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 15.027636 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000053 0.000003 -0.000057 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 14.369256 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000023 0.000009 -0.000114 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 14.129933 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000027 -0.000006 -0.000062 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 8.483741 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000022 -0.000027 -0.000052 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 8.049592 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000030 -0.000043 -0.000119 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 7.886501 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000032 -0.000039 -0.000083 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 15.351734 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000047 0.000002 -0.000053 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 11 - Polarizability point coords 4.836760 14.373845 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.807344 15.261374 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 20.923040 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.132670 22.185794 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 16.471038 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 18.771897 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 13.975671 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 19.013352 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 14.949111 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 20.168393 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 16.559444 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 17.895696 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 17.650499 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 16.330965 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 19.795879 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 17.766102 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 15.809485 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 18.278468 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 22.006731 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 15.316106 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 22.956367 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 14.628988 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 13.708698 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 12.762057 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 20.308800 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 16.214238 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 21.105391 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 15.939738 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 21.413871 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 20.755491 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 20.516167 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 14.869976 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 14.435827 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 14.272736 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 21.737969 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 12 - Polarizability point coords -19.097640 15.371730 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.602290 15.716937 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 11.008067 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.234289 10.193207 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 13.652707 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 17.658439 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 17.495348 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 12.917822 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 16.982063 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 15.460137 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 13.159277 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 11.762781 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 14.165073 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 15.600210 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 16.121690 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 14.280676 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 12.135296 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 14.035478 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 9.924444 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 16.615069 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 8.974808 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 17.955503 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 19.169118 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 17.061198 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 11.175774 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 15.991437 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 11.415007 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 16.669800 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 9.745380 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 11.622353 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 10.825784 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 18.222477 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 17.302188 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 17.557330 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 10.517303 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 13 - Polarizability point coords -12.444663 8.985495 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000031 -0.000029 -0.000034 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.940013 9.330702 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000024 -0.000046 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 4.621832 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000058 -0.000042 -0.000011 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.308014 3.806972 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 -0.000043 -0.000044 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 7.266472 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000017 -0.000030 -0.000040 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 11.272204 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 -0.000026 -0.000038 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 11.109113 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000044 -0.000032 -0.000032 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 6.531587 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000033 -0.000034 -0.000031 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 10.595828 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000022 -0.000024 -0.000036 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 9.073902 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 -0.000026 -0.000046 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 6.773043 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 -0.000039 -0.000023 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 5.376546 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000019 -0.000037 -0.000043 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 7.778838 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000038 -0.000033 -0.000027 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 9.213975 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000044 -0.000034 -0.000028 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 9.735455 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000016 -0.000024 -0.000040 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 7.894441 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000040 -0.000035 -0.000034 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 5.749061 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000026 -0.000034 -0.000036 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 7.649243 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000018 -0.000031 -0.000045 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 3.538209 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000069 -0.000047 -0.000003 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 10.228834 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000021 -0.000049 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 2.588573 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 -0.000051 -0.000046 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 11.569268 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000035 -0.000027 -0.000032 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 12.782883 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000029 -0.000023 -0.000034 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 10.674963 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000017 -0.000021 -0.000032 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 4.789539 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000062 -0.000046 -0.000016 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 9.605202 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000001 -0.000024 -0.000052 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 5.028772 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 -0.000032 -0.000025 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 10.283566 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000001 -0.000022 -0.000048 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 3.359146 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000019 -0.000046 -0.000044 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 5.236118 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000062 -0.000044 -0.000012 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 4.439549 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000035 -0.000038 -0.000030 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 11.836242 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000016 -0.000020 -0.000038 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 10.915953 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000040 -0.000030 -0.000024 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 11.171095 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000029 -0.000025 -0.000032 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 4.131068 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 -0.000046 -0.000050 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 14 - Polarizability point coords 2.463531 7.987609 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.107633 8.875142 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 14.536802 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.167617 15.799561 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 10.084805 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 12.385660 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 7.589435 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 12.627117 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 8.562877 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 13.782160 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 10.173209 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 11.509463 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 11.264263 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 9.944727 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 13.409645 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 11.379865 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 9.423251 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 11.892234 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 15.620492 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 8.929875 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 16.570134 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 8.242750 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 7.322464 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 6.375821 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 13.922561 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 9.828006 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 14.719156 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 9.553506 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 15.027638 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 14.369253 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 14.129933 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 8.483743 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 8.049589 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 7.886500 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 15.351736 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 15 - Polarizability point coords -3.243914 14.373844 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.888016 15.261377 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 20.923037 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.948000 22.185796 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 16.471040 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 18.771895 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 13.975670 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 19.013352 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 14.949112 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 20.168395 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 16.559444 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 17.895698 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 17.650498 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 16.330962 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 19.795880 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 17.766100 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 15.809486 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 18.278469 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 22.006727 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 15.316110 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 22.956369 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 14.628985 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 13.708699 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 12.762056 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 20.308796 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 16.214241 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 21.105391 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 15.939741 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 21.413873 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 20.755488 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 20.516168 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 14.869978 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 14.435824 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 14.272735 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 21.737971 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 16 - Polarizability point coords -11.016969 28.144200 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.521619 28.489407 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 23.780537 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.153618 22.965676 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 26.425177 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 30.430909 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 30.267818 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 25.690292 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 29.754533 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 28.232607 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 25.931747 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 24.535251 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 26.937543 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 28.372680 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 28.894160 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 27.053146 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 24.907766 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 26.807948 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 22.696914 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 29.387539 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 21.747277 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 30.727973 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 31.941587 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 29.833668 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 23.948244 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 28.763906 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 24.187477 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 29.442270 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 22.517850 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 24.394823 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 23.598254 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 30.994947 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 30.074657 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 30.329800 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 23.289773 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 17 - Polarizability point coords -4.363992 21.757965 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.140658 22.103172 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 17.394302 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.772657 16.579441 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 20.038942 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 24.044674 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 23.881583 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 19.304057 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 23.368298 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 21.846372 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 19.545512 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 18.149016 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 20.551308 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 21.986445 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 22.507925 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 20.666911 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 18.521531 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 20.421713 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 16.310679 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 23.001304 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 15.361042 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 24.341738 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 25.555353 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 23.447433 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 17.562009 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 22.377672 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 17.801242 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 23.056035 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 16.131615 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 18.008588 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 17.212019 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 24.608712 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 23.688423 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 23.943565 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 16.903538 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 18 - Polarizability point coords 10.544201 20.760080 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.188304 21.647609 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 27.309275 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.248291 28.572029 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 22.857273 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 25.158132 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 20.361906 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 25.399587 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 21.335346 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 26.554628 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 22.945679 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 24.281931 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 24.036734 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 22.717200 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 26.182114 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 24.152337 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 22.195720 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 24.664703 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 28.392966 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 21.702341 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 29.342602 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 21.015222 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 20.094933 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 19.148292 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 26.695035 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 22.600473 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 27.491626 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 22.325973 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 27.800106 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 27.141726 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 26.902402 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 21.256211 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 20.822062 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 20.658971 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 28.124204 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 19 - Polarizability point coords 4.836760 27.146314 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.807344 28.033844 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 33.695510 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.132670 34.958264 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 29.243508 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 31.544367 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 26.748141 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 31.785822 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 27.721581 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 32.940863 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 29.331914 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 30.668166 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 30.422969 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 29.103435 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 32.568349 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 30.538571 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 28.581955 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 31.050938 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 34.779201 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 28.088576 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 35.728837 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 27.401457 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 26.481168 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 25.534527 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 33.081270 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 28.986707 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 33.877861 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 28.712208 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 34.186341 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 33.527961 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 33.288637 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 27.642446 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 27.208297 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 27.045206 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 34.510439 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 20 - Polarizability point coords -19.097640 28.144200 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.602290 28.489407 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 23.780537 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.234289 22.965676 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 26.425177 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 30.430909 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 30.267818 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 25.690292 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 29.754533 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 28.232607 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 25.931747 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 24.535251 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 26.937543 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 28.372680 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 28.894160 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 27.053146 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 24.907766 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 26.807948 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 22.696914 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 29.387539 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 21.747277 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 30.727973 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 31.941587 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 29.833668 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 23.948244 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 28.763906 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 24.187477 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 29.442270 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 22.517850 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 24.394823 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 23.598254 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 30.994947 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 30.074657 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 30.329800 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 23.289773 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 21 - Polarizability point coords -12.444663 21.757965 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.940013 22.103172 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 17.394302 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.308014 16.579441 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 20.038942 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 24.044674 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 23.881583 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 19.304057 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 23.368298 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 21.846372 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 19.545512 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 18.149016 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 20.551308 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 21.986445 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 22.507925 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 20.666911 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 18.521531 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 20.421713 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 16.310679 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 23.001304 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 15.361042 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 24.341738 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 25.555353 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 23.447433 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 17.562009 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 22.377672 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 17.801242 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 23.056035 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 16.131615 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 18.008588 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 17.212019 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 24.608712 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 23.688423 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 23.943565 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 16.903538 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 22 - Polarizability point coords 2.463531 20.760079 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.107633 21.647612 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 27.309272 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.167617 28.572031 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 22.857275 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 25.158130 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 20.361905 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 25.399587 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 21.335347 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 26.554630 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 22.945679 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 24.281933 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 24.036733 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 22.717197 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 26.182115 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 24.152335 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 22.195721 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 24.664704 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 28.392962 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 21.702344 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 29.342604 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 21.015220 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 20.094934 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 19.148291 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 26.695031 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 22.600476 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 27.491626 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 22.325976 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 27.800108 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 27.141723 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 26.902403 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 21.256212 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 20.822059 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 20.658970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 28.124206 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 23 - Polarizability point coords -3.243914 27.146314 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.888016 28.033847 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 33.695507 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.948000 34.958265 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 29.243510 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 31.544365 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 26.748140 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 31.785822 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 27.721582 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 32.940865 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 29.331914 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 30.668167 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 30.422967 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 29.103432 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 32.568350 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 30.538570 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 28.581956 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 31.050939 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 34.779197 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 28.088579 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 35.728839 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 27.401455 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 26.481169 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 25.534526 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 33.081266 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 28.986711 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 33.877861 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 28.712211 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 34.186343 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 33.527958 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 33.288638 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 27.642447 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 27.208294 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 27.045205 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 34.510441 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 24 - Polarizability point coords -11.016969 40.916670 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000705 -0.000989 -0.000771 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.521619 41.261877 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000588 0.001925 -0.001948 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.746409 36.553007 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000214 0.000286 -0.000247 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.153618 35.738146 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000052 0.000451 -0.000420 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.487096 39.197647 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000208 0.000015 -0.001195 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.358728 43.203379 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001955 -0.001982 -0.001144 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.515775 43.040288 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.003119 0.002230 -0.000480 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.326355 38.462762 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000246 -0.000327 -0.000563 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.954796 42.527003 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000402 -0.002646 -0.001142 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.439681 41.005076 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000352 0.000844 -0.002339 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.977683 38.704217 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000539 0.000333 -0.000349 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.916141 37.307721 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000127 0.000323 -0.000704 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.283615 39.710013 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000734 -0.000261 -0.000502 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.341642 41.145150 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001437 0.000513 -0.000543 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.087400 41.666630 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000534 -0.001227 -0.002129 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.080867 39.825616 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000715 -0.000139 -0.000516 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.481969 37.680236 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000033 -0.000100 -0.000683 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.589093 39.580418 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000297 0.000155 -0.001343 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.328854 35.469384 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000087 0.000288 -0.000177 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.444616 42.160009 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001698 0.002785 -0.001462 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.090221 34.519747 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000040 0.000428 -0.000248 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.607879 43.500443 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.003306 -0.000876 -0.000965 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.849258 44.714057 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.003477 -0.003626 -0.001627 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.050888 42.606138 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000520 -0.002636 -0.000881 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.584314 36.720714 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000195 0.000336 -0.000210 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.818187 41.536376 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000599 0.002918 -0.002007 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.792784 36.959947 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000082 -0.000235 -0.000462 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.188304 42.214740 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000917 0.002831 -0.002943 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.248292 35.290320 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000070 0.000386 -0.000375 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.000590 37.167293 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000213 0.000412 -0.000237 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.773264 36.370723 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000076 -0.000059 -0.000430 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.725003 43.767417 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000958 -0.005015 -0.002137 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.863948 42.847127 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002820 0.001162 -0.001202 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.544201 43.102270 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001794 -0.002233 -0.000784 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.418827 36.062243 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000094 0.000524 -0.000404 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 25 - Polarizability point coords -4.363992 34.530435 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.140658 34.875642 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.634552 30.166772 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.772657 29.351911 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.106135 32.811412 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.022233 36.817144 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.865186 36.654053 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.054606 32.076527 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.426164 36.140768 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.058720 34.618841 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.403278 32.317982 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.464819 30.921486 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.097346 33.323778 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.039319 34.758915 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.293561 35.280395 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.300094 33.439381 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.898992 31.294001 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.791868 33.194183 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.052107 29.083149 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.063655 35.773774 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.709261 28.133512 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.773082 37.114208 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.531703 38.327822 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.330072 36.219903 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.796647 30.334479 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.437226 35.150141 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.588177 30.573712 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.807343 35.828505 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.132669 28.904085 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.380371 30.781058 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.607697 29.984488 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.655958 37.381182 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.517013 36.460892 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.836760 36.716035 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.037866 29.676008 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 26 - Polarizability point coords 10.544201 33.532549 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 -0.000001 0.000012 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.188304 34.420079 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000036 -0.000010 -0.000003 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.746327 40.081745 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000078 -0.000033 0.000029 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.248291 41.344499 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000047 -0.000038 -0.000002 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.439681 35.629743 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000041 -0.000013 -0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.977683 37.930602 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000072 -0.000016 0.000026 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.607879 33.134376 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000056 0.000005 0.000016 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.326355 38.172057 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000055 -0.000020 0.000011 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.954796 34.107816 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000046 -0.000005 0.000007 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.916141 39.327098 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000048 -0.000027 0.000002 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.016969 35.718149 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000054 -0.000009 0.000012 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.589093 37.054401 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000048 -0.000017 0.000003 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.080866 36.809204 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000064 -0.000011 0.000019 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.341642 35.489670 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000065 -0.000002 0.000022 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.481969 38.954584 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000024 0.000005 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.283615 36.924806 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000060 -0.000013 0.000017 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.087400 34.968190 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000042 -0.000010 0.000003 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.487096 37.437172 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000043 -0.000018 0.000001 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.328854 41.165436 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000088 -0.000046 0.000035 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.444616 34.474811 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000033 -0.000011 -0.000006 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.090221 42.115072 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000044 -0.000042 -0.000005 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.863949 33.787692 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000060 0.000005 0.000021 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.725003 32.867403 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000040 -0.000004 0.000003 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.849258 31.920762 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 0.000006 0.000012 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.000566 39.467504 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000083 -0.000027 0.000034 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.521619 35.372942 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000035 -0.000013 -0.000004 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.773264 40.264096 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000054 -0.000032 0.000009 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.818187 35.098443 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000039 -0.000012 -0.000004 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.418828 40.572576 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000049 -0.000034 -0.000001 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.584419 39.914196 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000083 -0.000032 0.000033 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.792784 39.674872 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000047 -0.000026 0.000005 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.050888 34.028681 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000038 -0.000007 0.000003 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.515774 33.594532 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000065 0.000009 0.000022 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.358728 33.431441 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000053 0.000001 0.000012 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.153617 40.896674 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000043 -0.000034 -0.000003 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 27 - Polarizability point coords 4.836760 39.918784 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000000 0.000002 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.807344 40.806314 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000001 0.000002 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.634633 46.467980 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000003 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.132670 47.730734 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000005 -0.000001 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.058720 42.015978 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000002 0.000002 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.403278 44.316837 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000003 0.000001 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.773082 39.520611 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000000 0.000002 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.054606 44.558292 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 0.000003 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.426164 40.494051 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000001 0.000003 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.464819 45.713333 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000005 0.000001 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.363992 42.104384 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000002 0.000003 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.791868 43.440636 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000003 0.000002 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.300094 43.195439 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000002 0.000002 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.039319 41.875905 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000002 0.000001 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.898992 45.340819 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000005 0.000002 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.097346 43.311041 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000003 0.000002 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.293561 41.354425 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000002 0.000003 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.106135 43.823407 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000004 0.000002 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.052107 47.551671 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000001 -0.000003 -0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.063655 40.861046 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000000 0.000003 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.709261 48.501307 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 -0.000001 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.517012 40.173927 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000001 0.000001 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.655958 39.253638 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 0.000000 0.000003 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.531703 38.306997 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 0.000000 0.000002 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.380395 45.853739 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000003 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.140658 41.759177 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000002 0.000002 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.607697 46.650331 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000006 0.000001 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.437226 41.484678 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000001 0.000002 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.037867 46.958811 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 -0.000001 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.796542 46.300431 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000003 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.588177 46.061107 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000007 0.000003 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.330072 40.414916 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000000 0.000004 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.865186 39.980766 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000001 0.000001 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.022233 39.817676 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000001 0.000002 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.772656 47.282909 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000005 -0.000001 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 28 - Polarizability point coords -19.097640 40.916670 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.602290 41.261877 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.827080 36.553007 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.234289 35.738146 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.567767 39.197647 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.439399 43.203379 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.596446 43.040288 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.407026 38.462762 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.035468 42.527003 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.520352 41.005076 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.058354 38.704217 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.996813 37.307721 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.364286 39.710013 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -15.422313 41.145150 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.168071 41.666630 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.161538 39.825616 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -21.562640 37.680236 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.669764 39.580418 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.409525 35.469384 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -27.525287 42.160009 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -24.170893 34.519747 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.688550 43.500443 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.929929 44.714057 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.131560 42.606138 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.664985 36.720714 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -25.898858 41.536376 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -20.873455 36.959947 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -26.268976 42.214740 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.328963 35.290320 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.081261 37.167293 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.853935 36.370723 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -22.805674 43.767417 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.944619 42.847127 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.624872 43.102270 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -23.499498 36.062243 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 29 - Polarizability point coords -12.444663 34.530435 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.940013 34.875642 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.715223 30.166772 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.308014 29.351911 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.974536 32.811412 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.102904 36.817144 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.945857 36.654053 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.135277 32.076527 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.506836 36.140768 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.021951 34.618841 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.483949 32.317982 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.545491 30.921486 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.178017 33.323778 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.119990 34.758915 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.374232 35.280395 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.380765 33.439381 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.979663 31.294001 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.872539 33.194183 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -19.132779 29.083149 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.017016 35.773774 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.371411 28.133512 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -14.853753 37.114208 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -13.612374 38.327822 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.410744 36.219903 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -17.877318 30.334479 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.643445 35.150141 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.668848 30.573712 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.273328 35.828505 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.213340 28.904085 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -18.461042 30.781058 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.688368 29.984488 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.736629 37.381182 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -16.597684 36.460892 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.917431 36.716035 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.042805 29.676008 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 30 - Polarizability point coords 2.463531 33.532549 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.107633 34.420082 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.334346 40.081742 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.167617 41.344500 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.359009 35.629745 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.102989 37.930600 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.527209 33.134375 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.245682 38.172057 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.874126 34.107816 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.835468 39.327100 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.936298 35.718149 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.508421 37.054402 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.000195 36.809202 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.739029 35.489667 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.401296 38.954584 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.202943 36.924805 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.006729 34.968191 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.406423 37.437174 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.751820 41.165432 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.363944 34.474814 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.009546 42.115074 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.216721 33.787690 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.644333 32.867404 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.768589 31.920761 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.080107 39.467501 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.440947 35.372946 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.692591 40.264096 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.737515 35.098446 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.338154 40.572578 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.496254 39.914193 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.712111 39.674873 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.970218 34.028682 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.564896 33.594529 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.278058 33.431440 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.072943 40.896676 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 31 - Polarizability point coords -3.243914 39.918783 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000152 -0.000165 -0.000171 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.888016 40.806317 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000382 -0.000729 -0.000039 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.553962 46.467977 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000167 -0.000314 -0.000142 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.948000 47.730735 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002138 -0.002998 0.001487 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -9.139393 42.015980 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000527 -0.000690 -0.000058 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.322606 44.316835 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000145 -0.000264 -0.000237 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.307592 39.520610 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000102 -0.000114 -0.000194 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.026065 44.558292 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000377 -0.000458 -0.000190 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.654509 40.494051 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000238 -0.000256 -0.000158 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.615851 45.713335 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001145 -0.001366 0.000125 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.716681 42.104384 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000249 -0.000267 -0.000227 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.288804 43.440637 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000720 -0.000702 -0.000218 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.780578 43.195437 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000211 -0.000264 -0.000322 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.041354 41.875902 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000107 -0.000165 -0.000224 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -6.181679 45.340819 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000651 -0.000781 -0.000055 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.983327 43.311040 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000205 -0.000273 -0.000203 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.787112 41.354426 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000353 -0.000428 -0.000106 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.186806 43.823409 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000576 -0.000783 0.000049 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.971437 47.551667 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000157 -0.000317 -0.000118 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -12.144327 40.861049 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000295 -0.000923 -0.000020 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.789929 48.501309 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002530 -0.005261 0.005055 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.436338 40.173925 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000076 -0.000119 -0.000153 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.424716 39.253639 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000219 -0.000264 -0.000120 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -2.548972 38.306996 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000109 -0.000106 -0.000172 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.299723 45.853736 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000122 -0.000277 -0.000176 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -11.221331 41.759181 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000386 -0.000919 0.000083 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.472974 46.650331 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000576 -0.000737 -0.000052 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -10.517899 41.484681 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000547 -0.000888 -0.000048 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.118537 46.958813 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002622 -0.003224 0.000958 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.715871 46.300428 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000146 -0.000338 -0.000223 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -5.492494 46.061107 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000420 -0.000583 0.000114 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -7.750601 40.414917 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000204 -0.000314 -0.000042 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.784513 39.980764 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000057 -0.000091 -0.000216 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.058441 39.817675 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000162 -0.000143 -0.000231 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -8.853326 47.282911 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001529 -0.002840 0.001771 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 32 - Polarizability point coords 11.664279 2.599261 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.159630 2.944467 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 -1.764403 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.527631 -2.579263 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 0.880237 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 4.885969 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 4.722878 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 0.145353 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 4.209593 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 2.687667 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 0.386808 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 -1.009688 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 1.392603 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 2.827740 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 3.349220 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 1.508206 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 -0.637174 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 1.263009 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 -2.848026 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 3.842599 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 -3.797662 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 5.183033 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 6.396648 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 4.288729 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 -1.596696 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 3.218967 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 -1.357463 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 3.897331 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 -3.027089 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 -1.150117 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 -1.946686 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 5.450007 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 4.529718 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 4.784860 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 -2.255167 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 33 - Polarizability point coords 18.317257 -3.786974 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000012 -0.000064 -0.000023 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.821907 -3.441768 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000008 -0.000032 -0.000017 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 -8.150638 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000087 -0.000065 -0.000001 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.453906 -8.965498 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000011 -0.000032 -0.000018 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 -5.505998 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000039 -0.000019 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 -1.500266 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000005 -0.000074 -0.000028 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 -1.663357 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 -0.000120 -0.000030 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 -6.240882 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000025 -0.000053 -0.000019 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 -2.176641 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000054 -0.000024 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 -3.698568 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000039 -0.000019 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 -5.999427 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000059 -0.000082 -0.000013 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 -7.395923 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000012 -0.000038 -0.000019 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 -4.993632 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000029 -0.000070 -0.000019 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 -3.558495 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000030 -0.000097 -0.000021 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 -3.037015 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000044 -0.000021 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 -4.878029 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000031 -0.000075 -0.000021 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 -7.023409 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000018 -0.000043 -0.000019 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 -5.123226 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000044 -0.000020 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 -9.234261 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000117 -0.000053 0.000007 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 -2.543636 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000012 -0.000030 -0.000015 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 -10.183897 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000012 -0.000029 -0.000019 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 -1.203202 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000004 -0.000090 -0.000031 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 0.010413 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000018 -0.000077 -0.000033 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 -2.097506 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000005 -0.000043 -0.000021 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 -7.982931 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000095 -0.000069 -0.000004 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 -3.167268 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000009 -0.000035 -0.000017 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 -7.743698 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000024 -0.000041 -0.000016 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 -2.488904 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000011 -0.000033 -0.000017 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 -9.413324 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000015 -0.000033 -0.000019 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 -7.536352 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000099 -0.000077 0.000002 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 -8.332921 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000031 -0.000043 -0.000017 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 -0.936228 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000012 -0.000045 -0.000023 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 -1.856517 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000106 -0.000027 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 -1.601375 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000003 -0.000070 -0.000027 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 -8.641402 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000012 -0.000034 -0.000019 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 34 - Polarizability point coords 33.225449 -4.784860 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.869553 -3.897331 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 1.764335 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.929540 3.027089 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 -2.687667 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 -0.386808 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 -5.183033 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 -0.145353 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 -4.209593 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 1.009688 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 -2.599261 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 -1.263009 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 -1.508206 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 -2.827740 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 0.637174 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 -1.392603 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 -3.349220 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 -0.880237 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 2.848026 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 -3.842599 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 3.797662 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 -4.529717 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 -5.450007 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 -6.396648 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 1.150095 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 -2.944467 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 1.946686 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 -3.218967 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 2.255166 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 1.596786 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 1.357463 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 -4.288728 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 -4.722878 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 -4.885969 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 2.579264 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 35 - Polarizability point coords 27.518009 1.601375 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.003200 0.000376 0.002562 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.873905 2.488904 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000423 -0.000098 0.000661 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 8.150570 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001331 0.000187 -0.000865 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.813919 9.413324 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000025 -0.000462 0.000477 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 3.698568 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000493 -0.000240 0.001085 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 5.999427 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002341 -0.000133 -0.000817 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 1.203202 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.003384 -0.001356 -0.000138 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 6.240882 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001612 -0.001712 0.002693 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 2.176641 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000050 0.000577 0.003733 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 7.395923 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000114 -0.000632 0.000908 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 3.786974 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002486 -0.000428 0.003742 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 5.123226 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000219 -0.000536 0.001441 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 4.878029 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002698 -0.000663 0.001079 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 3.558495 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.003229 -0.000264 -0.001341 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 7.023409 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000080 -0.001176 0.001678 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 4.993632 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.004227 -0.000880 0.001632 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 3.037015 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000780 -0.000120 0.002088 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 5.505998 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000512 -0.000635 0.001483 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 9.234261 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000770 0.000236 -0.000685 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 2.543636 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000325 -0.000086 0.000463 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 10.183897 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000034 -0.000336 0.000330 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 1.856518 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.003443 -0.001261 -0.004082 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 0.936228 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000925 0.000450 0.002080 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 -0.010413 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002021 -0.001699 0.001769 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 7.536330 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001148 0.000275 -0.001036 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 3.441768 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000414 -0.000150 0.000621 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 8.332921 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000759 -0.001406 0.001231 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 3.167268 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000336 -0.000141 0.000638 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 8.641401 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000040 -0.000404 0.000493 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 7.983021 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.001159 0.000034 -0.000679 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 7.743698 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000431 -0.002430 0.002200 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 2.097506 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001886 0.000831 0.003123 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 1.663357 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002363 -0.001206 -0.001470 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 1.500266 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002110 -0.000284 0.002013 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 8.965499 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000100 -0.000434 0.000486 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 36 - Polarizability point coords 3.583608 2.599261 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.921042 2.944467 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 -1.764403 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.553040 -2.579263 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 0.880237 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 4.885969 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 4.722878 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 0.145353 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 4.209593 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 2.687667 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 0.386808 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 -1.009688 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 1.392603 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 2.827740 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 3.349220 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 1.508206 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 -0.637174 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 1.263009 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 -2.848026 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 3.842599 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 -3.797662 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 5.183033 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 6.396648 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 4.288729 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 -1.596696 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 3.218967 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 -1.357463 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 3.897331 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 -3.027089 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 -1.150117 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 -1.946686 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 5.450007 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 4.529718 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 4.784860 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 -2.255167 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 37 - Polarizability point coords 10.236586 -3.786974 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.741236 -3.441768 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 -8.150638 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.373234 -8.965498 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 -5.505998 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 -1.500266 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 -1.663357 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 -6.240882 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 -2.176641 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 -3.698568 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 -5.999427 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 -7.395923 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 -4.993632 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 -3.558495 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 -3.037015 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 -4.878029 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 -7.023409 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 -5.123226 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 -9.234261 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 -2.543636 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 -10.183897 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 -1.203202 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 0.010413 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 -2.097506 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 -7.982931 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 -3.167268 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 -7.743698 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 -2.488904 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 -9.413324 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 -7.536352 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 -8.332921 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 -0.936228 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 -1.856517 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 -1.601375 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 -8.641402 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 38 - Polarizability point coords 25.144779 -4.784861 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.788882 -3.897328 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 1.764332 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.848865 3.027091 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 -2.687665 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 -0.386810 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 -5.183035 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 -0.145353 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 -4.209593 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 1.009690 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 -2.599261 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 -1.263007 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 -1.508207 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 -2.827742 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 0.637175 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 -1.392605 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 -3.349219 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 -0.880236 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 2.848022 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 -3.842595 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 3.797665 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 -4.529720 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 -5.450006 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 -6.396649 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 1.150091 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 -2.944464 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 1.946686 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 -3.218964 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 2.255168 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 1.596783 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 1.357463 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 -4.288727 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 -4.722881 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 -4.885970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 2.579266 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 39 - Polarizability point coords 19.437335 1.601374 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 -0.000001 0.000003 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.793233 2.488907 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000000 -0.000004 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 8.150567 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 0.000005 0.000007 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.733249 9.413326 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 0.000001 -0.000004 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 3.698570 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000000 -0.000003 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 5.999425 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000003 0.000006 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 1.203200 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 -0.000001 0.000005 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 6.240882 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 0.000001 0.000001 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 2.176642 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 -0.000000 0.000001 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 7.395925 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 0.000001 -0.000003 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 3.786974 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 0.000000 0.000002 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 5.123228 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 0.000000 -0.000002 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 4.878028 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000001 0.000004 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 3.558492 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000001 0.000007 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 7.023410 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 0.000001 -0.000001 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 4.993630 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 0.000001 0.000004 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 3.037016 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000000 -0.000001 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 5.505999 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 0.000000 -0.000002 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 9.234257 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 0.000006 0.000007 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 2.543640 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000000 -0.000004 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 10.183899 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 0.000000 -0.000005 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 1.856515 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000001 0.000007 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 0.936229 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000001 -0.000001 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 -0.010414 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000002 0.000003 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 7.536326 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000005 0.000008 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 3.441771 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000000 -0.000004 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 8.332921 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 0.000002 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 3.167271 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000000 -0.000004 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 8.641403 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 0.000001 -0.000005 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 7.983018 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 0.000005 0.000007 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 7.743698 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 0.000001 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 2.097508 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000000 -0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 1.663354 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000011 -0.000001 0.000008 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 1.500265 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000010 -0.000001 0.000003 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 8.965501 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 0.000000 -0.000004 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 40 - Polarizability point coords 11.664279 15.371730 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.159630 15.716937 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 11.008067 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.527631 10.193207 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 13.652707 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 17.658439 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 17.495348 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 12.917822 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 16.982063 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 15.460137 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 13.159277 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 11.762781 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 14.165073 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 15.600210 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 16.121690 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 14.280676 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 12.135296 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 14.035478 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 9.924444 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 16.615069 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 8.974808 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 17.955503 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 19.169118 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 17.061198 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 11.175774 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 15.991437 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 11.415007 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 16.669800 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 9.745380 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 11.622353 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 10.825784 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 18.222477 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 17.302188 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 17.557330 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 10.517303 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 41 - Polarizability point coords 18.317257 8.985495 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000069 -0.000028 -0.000042 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.821907 9.330702 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000040 -0.000015 -0.000017 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 4.621832 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000097 -0.000097 -0.000070 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.453906 3.806972 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000037 -0.000034 -0.000020 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 7.266472 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000045 -0.000026 -0.000025 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 11.272204 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000077 -0.000014 -0.000044 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 11.109113 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000116 -0.000010 -0.000069 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 6.531587 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000061 -0.000042 -0.000039 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 10.595828 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000058 -0.000017 -0.000034 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 9.073902 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000046 -0.000019 -0.000021 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 6.773043 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000101 -0.000060 -0.000065 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 5.376546 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000045 -0.000034 -0.000024 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 7.778838 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000077 -0.000040 -0.000051 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 9.213975 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000103 -0.000031 -0.000065 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 9.735455 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000050 -0.000018 -0.000027 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 7.894441 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000086 -0.000040 -0.000051 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 5.749061 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000049 -0.000038 -0.000030 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 7.649243 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000052 -0.000027 -0.000026 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 3.538209 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000106 -0.000137 -0.000076 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 10.228834 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000039 -0.000012 -0.000014 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 2.588573 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000035 -0.000037 -0.000019 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 11.569268 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000088 -0.000011 -0.000055 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 12.782883 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000076 -0.000004 -0.000047 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 10.674963 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000046 -0.000015 -0.000029 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 4.789539 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000110 -0.000101 -0.000071 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 9.605202 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000044 -0.000015 -0.000017 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 5.028772 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000044 -0.000042 -0.000033 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 10.283566 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000042 -0.000013 -0.000017 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 3.359146 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000039 -0.000039 -0.000022 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 5.236118 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000119 -0.000098 -0.000080 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 4.439549 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000050 -0.000051 -0.000035 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 11.836242 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000051 -0.000011 -0.000028 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 10.915953 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000099 -0.000015 -0.000070 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 11.171095 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000071 -0.000015 -0.000045 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 4.131068 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000042 -0.000036 -0.000021 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 42 - Polarizability point coords 33.225449 7.987610 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.869553 8.875139 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 14.536805 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.929540 15.799559 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 10.084803 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 12.385662 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 7.589437 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 12.627117 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 8.562876 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 13.782158 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 10.173209 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 11.509461 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 11.264264 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 9.944730 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 13.409644 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 11.379867 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 9.423250 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 11.892233 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 15.620496 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 8.929871 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 16.570132 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 8.242753 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 7.322463 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 6.375822 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 13.922565 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 9.828003 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 14.719156 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 9.553503 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 15.027636 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 14.369256 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 14.129933 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 8.483741 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 8.049592 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 7.886501 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 15.351734 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 43 - Polarizability point coords 27.518009 14.373845 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.873905 15.261374 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 20.923040 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.813919 22.185794 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 16.471038 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 18.771897 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 13.975671 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 19.013352 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 14.949111 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 20.168393 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 16.559444 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 17.895696 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 17.650499 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 16.330965 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 19.795879 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 17.766102 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 15.809485 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 18.278468 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 22.006731 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 15.316106 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 22.956367 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 14.628988 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 13.708698 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 12.762057 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 20.308800 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 16.214238 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 21.105391 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 15.939738 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 21.413871 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 20.755491 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 20.516167 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 14.869976 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 14.435827 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 14.272736 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 21.737969 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 44 - Polarizability point coords 3.583608 15.371730 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.921042 15.716937 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 11.008067 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.553040 10.193207 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 13.652707 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 17.658439 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 17.495348 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 12.917822 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 16.982063 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 15.460137 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 13.159277 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 11.762781 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 14.165073 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 15.600210 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 16.121690 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 14.280676 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 12.135296 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 14.035478 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 9.924444 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 16.615069 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 8.974808 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 17.955503 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 19.169118 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 17.061198 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 11.175774 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 15.991437 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 11.415007 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 16.669800 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 9.745380 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 11.622353 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 10.825784 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 18.222477 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 17.302188 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 17.557330 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 10.517303 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 45 - Polarizability point coords 10.236586 8.985495 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.741236 9.330702 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 4.621832 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.373234 3.806972 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 7.266472 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 11.272204 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 11.109113 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 6.531587 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 10.595828 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 9.073902 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 6.773043 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 5.376546 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 7.778838 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 9.213975 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 9.735455 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 7.894441 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 5.749061 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 7.649243 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 3.538209 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 10.228834 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 2.588573 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 11.569268 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 12.782883 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 10.674963 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 4.789539 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 9.605202 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 5.028772 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 10.283566 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 3.359146 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 5.236118 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 4.439549 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 11.836242 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 10.915953 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 11.171095 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000000 -0.000000 -0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 4.131068 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 -0.000000 -0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 46 - Polarizability point coords 25.144779 7.987609 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.788882 8.875142 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 14.536802 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.848865 15.799561 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 10.084805 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 12.385660 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 7.589435 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 12.627117 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 8.562877 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 13.782160 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 10.173209 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 11.509463 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 11.264263 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 9.944727 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 13.409645 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 11.379865 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 9.423251 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 11.892234 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 15.620492 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 8.929875 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 16.570134 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 8.242750 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 7.322464 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 6.375821 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 13.922561 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 9.828006 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 14.719156 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 9.553506 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 15.027638 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 14.369253 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 14.129933 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 8.483743 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 8.049589 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 7.886500 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 15.351736 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 47 - Polarizability point coords 19.437335 14.373844 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.793233 15.261377 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 20.923037 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.733249 22.185796 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 16.471040 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 18.771895 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 13.975670 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 19.013352 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 14.949112 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 20.168395 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 16.559444 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 17.895698 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 17.650498 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 16.330962 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 19.795880 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 17.766100 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 15.809486 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 18.278469 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 22.006727 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 15.316110 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 22.956369 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 14.628985 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 13.708699 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 12.762056 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 20.308796 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 16.214241 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 21.105391 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 15.939741 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 21.413873 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 20.755488 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 20.516168 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 14.869978 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 14.435824 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 14.272735 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 21.737971 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 48 - Polarizability point coords 11.664279 28.144200 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.159630 28.489407 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 23.780537 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.527631 22.965676 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 26.425177 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 30.430909 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 30.267818 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 25.690292 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 29.754533 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 28.232607 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 25.931747 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 24.535251 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 26.937543 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 28.372680 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 28.894160 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 27.053146 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 24.907766 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 26.807948 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 22.696914 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 29.387539 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 21.747277 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 30.727973 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 31.941587 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 29.833668 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 23.948244 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 28.763906 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 24.187477 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 29.442270 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 22.517850 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 24.394823 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 23.598254 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 30.994947 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 30.074657 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 30.329800 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 23.289773 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 49 - Polarizability point coords 18.317257 21.757965 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.821907 22.103172 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 17.394302 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.453906 16.579441 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 20.038942 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 24.044674 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 23.881583 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 19.304057 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 23.368298 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 21.846372 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 19.545512 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 18.149016 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 20.551308 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 21.986445 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 22.507925 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 20.666911 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 18.521531 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 20.421713 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 16.310679 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 23.001304 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 15.361042 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 24.341738 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 25.555353 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 23.447433 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 17.562009 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 22.377672 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 17.801242 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 23.056035 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 16.131615 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 18.008588 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 17.212019 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 24.608712 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 23.688423 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 23.943565 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 16.903538 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 50 - Polarizability point coords 33.225449 20.760080 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.869553 21.647609 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 27.309275 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.929540 28.572029 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 22.857273 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 25.158132 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 20.361906 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 25.399587 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 21.335346 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 26.554628 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 22.945679 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 24.281931 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 24.036734 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 22.717200 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 26.182114 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 24.152337 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 22.195720 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 24.664703 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 28.392966 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 21.702341 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 29.342602 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 21.015222 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 20.094933 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 19.148292 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 26.695035 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 22.600473 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 27.491626 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 22.325973 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 27.800106 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 27.141726 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 26.902402 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 21.256211 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 20.822062 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 20.658971 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 28.124204 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 51 - Polarizability point coords 27.518009 27.146314 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.873905 28.033844 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 33.695510 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.813919 34.958264 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 29.243508 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 31.544367 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 26.748141 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 31.785822 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 27.721581 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 32.940863 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 29.331914 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 30.668166 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 30.422969 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 29.103435 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 32.568349 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 30.538571 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 28.581955 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 31.050938 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 34.779201 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 28.088576 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 35.728837 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 27.401457 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 26.481168 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 25.534527 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 33.081270 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 28.986707 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 33.877861 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 28.712208 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 34.186341 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 33.527961 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 33.288637 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 27.642446 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 27.208297 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 27.045206 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 34.510439 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 52 - Polarizability point coords 3.583608 28.144200 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.921042 28.489407 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 23.780537 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.553040 22.965676 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 26.425177 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 30.430909 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 30.267818 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 25.690292 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 29.754533 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 28.232607 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 25.931747 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 24.535251 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 26.937543 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 28.372680 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 28.894160 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 27.053146 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 24.907766 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 26.807948 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 22.696914 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 29.387539 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 21.747277 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 30.727973 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 31.941587 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 29.833668 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 23.948244 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 28.763906 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 24.187477 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 29.442270 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 22.517850 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 24.394823 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 23.598254 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 30.994947 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 30.074657 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 30.329800 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 23.289773 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 53 - Polarizability point coords 10.236586 21.757965 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.741236 22.103172 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 17.394302 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.373234 16.579441 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 20.038942 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 24.044674 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 23.881583 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 19.304057 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 23.368298 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 21.846372 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 19.545512 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 18.149016 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 20.551308 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 21.986445 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 22.507925 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 20.666911 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 18.521531 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 20.421713 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 16.310679 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 23.001304 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 15.361042 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 24.341738 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 25.555353 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 23.447433 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 17.562009 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 22.377672 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 17.801242 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 23.056035 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 16.131615 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 18.008588 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 17.212019 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 24.608712 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 23.688423 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 23.943565 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 16.903538 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 54 - Polarizability point coords 25.144779 20.760079 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.788882 21.647612 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 27.309272 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.848865 28.572031 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 22.857275 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 25.158130 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 20.361905 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 25.399587 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 21.335347 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 26.554630 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 22.945679 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 24.281933 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 24.036733 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 22.717197 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 26.182115 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 24.152335 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 22.195721 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 24.664704 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 28.392962 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 21.702344 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 29.342604 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 21.015220 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 20.094934 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 19.148291 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 26.695031 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 22.600476 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 27.491626 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 22.325976 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 27.800108 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 27.141723 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 26.902403 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 21.256212 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 20.822059 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 20.658970 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 28.124206 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 55 - Polarizability point coords 19.437335 27.146314 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.793233 28.033847 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 33.695507 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.733249 34.958265 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 29.243510 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 31.544365 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 26.748140 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 31.785822 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 27.721582 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 32.940865 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 29.331914 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 30.668167 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 30.422967 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 29.103432 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 32.568350 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 30.538570 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 28.581956 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 31.050939 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 34.779197 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 28.088579 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 35.728839 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 27.401455 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 26.481169 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 25.534526 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 33.081266 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 28.986711 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 33.877861 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 28.712211 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 34.186343 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 33.527958 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 33.288638 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 27.642447 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 27.208294 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 27.045205 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 34.510441 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 56 - Polarizability point coords 11.664279 40.916670 8.571017 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.159630 41.261877 3.727272 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.934840 36.553007 9.323269 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.527631 35.738146 3.470142 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.194153 39.197647 6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.322521 43.203379 8.339860 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.165474 43.040288 8.719786 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.354894 38.462762 8.341383 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.726452 42.527003 8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.241568 41.005076 5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.703566 38.704217 8.960653 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.765107 37.307721 5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.397634 39.710013 9.317312 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.339607 41.145150 9.184184 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.593849 41.666630 7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.600382 39.825616 8.185563 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.199280 37.680236 6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.092155 39.580418 5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.352395 35.469384 8.860735 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.236633 42.160009 2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.591027 34.519747 2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.073370 43.500443 9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.831991 44.714057 9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.630360 42.606138 9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.096935 36.720714 8.356857 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.863062 41.536376 3.083473 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.888465 36.959947 8.922441 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.492944 42.214740 3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.432957 35.290320 3.518027 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.680659 37.167293 9.040343 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.907985 36.370723 7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.956246 43.767417 7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.817300 42.847127 10.282389 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.137048 43.102270 9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.262422 36.062243 2.885267 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 57 - Polarizability point coords 18.317257 34.530435 2.886817 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.821907 34.875642 7.730563 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.046697 30.166772 2.134565 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.453906 29.351911 7.987693 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.787384 32.811412 5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.659016 36.817144 3.117975 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.816063 36.654053 2.738049 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.626643 32.076527 3.116452 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.255084 36.140768 3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.739969 34.618841 6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.277971 32.317982 2.497182 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.216429 30.921486 6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.583903 33.323778 2.140523 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.641930 34.758915 2.273651 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.387688 35.280395 4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.381154 33.439381 3.272272 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.782257 31.294001 4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.889381 33.194183 5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.629141 29.083149 2.597099 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.744904 35.773774 9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.390509 28.133512 9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.908167 37.114208 2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.149546 38.327822 2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.351176 36.219903 2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.884602 30.334479 3.100978 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.118475 35.150141 8.374362 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.093072 30.573712 2.535393 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.488592 35.828505 7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.548580 28.904085 7.939807 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.300878 30.781058 2.417492 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.073552 29.984488 3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.025291 37.381182 3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.164236 36.460892 1.175445 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.844488 36.716035 2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.719115 29.676008 8.572568 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 58 - Polarizability point coords 33.225449 33.532549 -9.366076 - polarizability tensor 4.528425 1.917552 0.356759 1.444129 6.305470 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.869553 34.420079 -3.741501 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821479 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.427576 40.081745 -9.323370 - polarizability tensor 5.676900 -5.144008 -0.727143 -3.339388 4.987141 -0.427749 -0.708036 -0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.929540 41.344499 -3.518027 - polarizability tensor 2.014660 1.411523 2.754674 0.096191 2.864916 1.368380 1.742511 2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 39.120930 35.629743 -5.104353 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.658932 37.930602 -8.960653 - polarizability tensor 2.247827 -1.783499 0.065362 -1.149026 2.379898 0.043699 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.289127 33.134376 -9.191250 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.007603 38.172057 -8.341383 - polarizability tensor 5.018070 4.875224 1.088491 1.811907 4.579783 0.228245 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.636045 34.107816 -8.426620 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.597390 39.327098 -5.001023 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.698218 35.718149 -8.571017 - polarizability tensor 3.009104 -0.265453 0.164854 -0.392052 2.422903 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.270342 37.054401 -5.605872 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522052 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.762115 36.809204 -8.185563 - polarizability tensor 13.654114 -2.638427 1.355101 -2.419218 4.125882 0.076557 2.653090 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.022891 35.489670 -9.184184 - polarizability tensor 2.960546 0.866100 0.523975 1.061801 5.117295 0.710667 0.733477 0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 36.163218 38.954584 -6.970755 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.964864 36.924806 -9.317312 - polarizability tensor 12.949895 -2.646494 1.785361 -2.381880 4.179640 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.768649 34.968190 -7.050146 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.168344 37.437172 -6.305081 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460098 13.263287 0.923067 0.789240 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.010102 41.165436 -8.860735 - polarizability tensor 2.586919 -0.528104 -0.018359 -0.362648 2.294263 -0.043707 0.109841 -0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 42.125865 34.474811 -2.419398 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.771470 42.115072 -2.093938 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.545198 33.787692 -10.282389 - polarizability tensor 8.609790 3.161438 4.330874 3.390209 5.869742 2.969759 2.433190 1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.406252 32.867403 -7.800976 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.530507 31.920762 -9.077616 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.681815 39.467504 -9.040202 - polarizability tensor 3.548722 -1.577098 0.269187 -2.005619 4.318440 0.319352 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 41.202868 35.372942 -3.727272 - polarizability tensor 5.713597 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.454513 40.264096 -7.674965 - polarizability tensor 6.533271 0.444460 1.547290 -1.225663 5.733018 0.256666 1.271657 0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 40.499436 35.098443 -3.083473 - polarizability tensor 6.707221 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.100077 40.572576 -2.885267 - polarizability tensor 1.169671 1.724727 0.923947 2.191905 7.141823 4.969365 0.687892 2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.265668 39.914196 -8.356897 - polarizability tensor 5.399126 -5.564498 0.213556 -4.017191 5.082747 0.297192 1.393777 -0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 35.474033 39.674872 -8.922442 - polarizability tensor 10.702598 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 37.732137 34.028681 -9.020010 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.197023 33.594532 -8.719786 - polarizability tensor 9.556647 3.699450 -1.931270 3.986422 6.261107 -1.285638 0.992071 0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.039977 33.431441 -8.339860 - polarizability tensor 4.541349 2.067478 1.036870 1.580946 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 38.834866 40.896674 -3.470143 - polarizability tensor 2.204025 0.653491 0.327503 1.701255 5.540977 4.544585 0.766864 3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 59 - Polarizability point coords 27.518009 39.918784 -2.091759 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444129 6.305470 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000190 0.001478 0.000503 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.873905 40.806314 -7.716334 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821479 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000264 0.000270 0.000245 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.315882 46.467980 -2.134465 - polarizability tensor 5.676900 5.144008 -0.727143 3.339388 4.987141 0.427749 -0.708036 0.509155 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.004129 -0.000390 0.003012 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.813919 47.730734 -7.939808 - polarizability tensor 2.014660 -1.411523 2.754674 -0.096191 2.864916 -1.368380 1.742511 -2.324061 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000336 0.000150 0.000777 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.622529 42.015978 -6.353482 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000392 0.000402 0.000401 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.084527 44.316837 -2.497182 - polarizability tensor 2.247827 1.783499 0.065362 1.149026 2.379898 -0.043699 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002166 0.001921 0.003073 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.454331 39.520611 -2.266585 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000212 0.001329 0.000455 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.735855 44.558292 -3.116452 - polarizability tensor 5.018070 -4.875224 1.088491 -1.811907 4.579783 -0.228245 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001156 0.001597 0.002707 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.107413 40.494051 -3.031215 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000512 0.001069 0.000509 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.146068 45.713333 -6.456812 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000511 0.000340 0.000852 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.045240 42.104384 -2.886817 - polarizability tensor 3.009104 0.265453 0.164854 0.392052 2.422903 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000529 0.001763 0.001340 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.473116 43.440636 -5.851963 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522052 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000508 0.000526 0.000735 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.981343 43.195439 -3.272272 - polarizability tensor 13.654114 2.638427 1.355101 2.419218 4.125882 -0.076557 2.653090 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000247 0.001879 0.002248 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.720568 41.875905 -2.273651 - polarizability tensor 2.960546 -0.866100 0.523975 -1.061801 5.117295 -0.710667 0.733477 -0.805591 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000940 0.001945 0.001259 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.580241 45.340819 -4.487080 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000910 0.000637 0.001405 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.778595 43.311041 -2.140523 - polarizability tensor 12.949895 2.646494 1.785361 2.381880 4.179640 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000054 0.003081 0.002904 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.974810 41.354425 -4.407688 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000527 0.000657 0.000452 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.575114 43.823407 -5.152754 - polarizability tensor 4.688603 4.661424 1.698768 4.460098 13.263287 -0.923067 0.789240 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000644 0.000528 0.000665 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.733356 47.551671 -2.597100 - polarizability tensor 2.586919 0.528104 -0.018359 0.362648 2.294263 0.043707 0.109841 0.127145 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002728 -0.001346 0.000673 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.617594 40.861046 -9.038437 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000215 0.000199 0.000204 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.971988 48.501307 -9.363896 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000252 0.000081 0.000609 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.198261 40.173927 -1.175445 - polarizability tensor 8.609790 -3.161438 4.330874 -3.390209 5.869742 -2.969759 2.433190 -1.740004 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000705 0.001554 0.000336 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.337207 39.253638 -3.656858 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000380 0.000657 0.000250 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.212952 38.306997 -2.380219 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000002 0.001016 0.000255 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.061644 45.853739 -2.417633 - polarizability tensor 3.548722 1.577098 0.269187 2.005619 4.318440 -0.319352 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.003104 -0.000093 0.001768 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.540590 41.759177 -7.730563 - polarizability tensor 5.713597 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000291 0.000258 0.000264 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.288946 46.650331 -3.782870 - polarizability tensor 6.533271 -0.444460 1.547290 1.225663 5.733018 -0.256666 1.271657 -0.143979 4.406063 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.001053 0.000407 0.002736 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.244023 41.484678 -8.374362 - polarizability tensor 6.707221 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000255 0.000255 0.000285 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.643382 46.958811 -8.572568 - polarizability tensor 1.169671 -1.724727 0.923947 -2.191905 7.141823 -4.969365 0.687892 -2.528024 4.381745 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000292 0.000161 0.000674 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.477790 46.300431 -3.100937 - polarizability tensor 5.399126 5.564498 0.213556 4.017191 5.082747 -0.297192 1.393777 0.829069 1.929016 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.002679 -0.000265 0.002145 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.269426 46.061107 -2.535393 - polarizability tensor 10.702598 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841633 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.002173 0.000907 0.002467 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.011321 40.414916 -2.437825 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000604 0.000812 0.000234 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.546435 39.980766 -2.738048 - polarizability tensor 9.556647 -3.699450 -1.931270 -3.986422 6.261107 1.285638 0.992071 -0.390991 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000572 0.001075 0.000490 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.703482 39.817676 -3.117975 - polarizability tensor 4.541349 -2.067478 1.036870 -1.580946 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000101 0.001208 0.000579 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.908592 47.282909 -7.987692 - polarizability tensor 2.204025 -0.653491 0.327503 -1.701255 5.540977 -4.544585 0.766864 -3.846191 4.089134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000370 0.000173 0.000665 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 60 - Polarizability point coords 3.583608 40.916670 31.486687 - polarizability tensor 3.009105 -0.265453 0.164853 -0.392052 2.422902 0.078853 0.571862 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000502 -0.006235 0.000930 - conjugated induced dipole 0.002419 -0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.921042 41.261877 26.642941 - polarizability tensor 5.713598 -1.433757 3.432519 -2.871856 2.858068 -3.181669 3.126667 -2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017774 -0.011888 0.014683 - conjugated induced dipole 0.014358 -0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.854169 36.553007 32.238939 - polarizability tensor 5.676609 -5.143128 -0.727177 -3.338725 4.986789 -0.427733 -0.708051 -0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.063346 0.043899 0.005721 - conjugated induced dipole -0.055842 0.056799 0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.553040 35.738146 26.385811 - polarizability tensor 2.204027 0.653491 0.327508 1.701250 5.540969 4.544579 0.766866 3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.003843 0.029042 0.022595 - conjugated induced dipole 0.008031 0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.886518 39.197647 29.220750 - polarizability tensor 4.688603 -4.661424 1.698768 -4.460099 13.263287 0.923067 0.789241 0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013189 -0.004500 0.010285 - conjugated induced dipole 0.010329 -0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.241850 43.203379 31.255529 - polarizability tensor 4.541349 2.067479 1.036870 1.580947 6.187412 0.395977 1.497097 1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.002879 -0.021657 -0.001455 - conjugated induced dipole 0.001239 -0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.084803 43.040288 31.635455 - polarizability tensor 9.556651 3.699453 -1.931270 3.986424 6.261104 -1.285638 0.992072 0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.024576 0.025280 -0.002707 - conjugated induced dipole 0.021953 0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.274223 38.462762 31.257052 - polarizability tensor 5.018070 4.875224 1.088490 1.811907 4.579783 0.228246 1.487331 1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004785 -0.002957 0.007603 - conjugated induced dipole 0.011858 0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.645781 42.527003 31.342289 - polarizability tensor 9.182809 -1.751289 0.995507 -0.084241 1.828485 0.387734 2.027091 0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.026692 -0.007223 0.008401 - conjugated induced dipole 0.024722 -0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.839103 41.005076 28.020022 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536300 1.326287 -0.648853 1.549497 -0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008021 -0.001430 0.006467 - conjugated induced dipole 0.006680 -0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.622894 38.704217 31.876322 - polarizability tensor 2.247827 -1.783499 0.065361 -1.149027 2.379897 0.043700 0.251240 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009459 0.003713 0.000482 - conjugated induced dipole -0.009703 0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.315564 37.307721 27.916692 - polarizability tensor 1.671052 0.572015 1.296470 0.542823 2.162528 1.769889 1.031020 1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007350 0.008201 0.009724 - conjugated induced dipole 0.006616 0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.316963 39.710013 32.232981 - polarizability tensor 12.949892 -2.646493 1.785361 -2.381878 4.179639 -0.329227 2.420661 -0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.032580 -0.005385 0.002398 - conjugated induced dipole -0.029267 -0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.258936 41.145150 32.099853 - polarizability tensor 2.960547 0.866099 0.523974 1.061800 5.117296 0.710667 0.733476 0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009130 -0.008630 -0.003112 - conjugated induced dipole -0.008989 -0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.486822 41.666630 29.965816 - polarizability tensor 3.040419 1.393147 2.596748 0.925312 4.759663 3.665079 1.764103 3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.007992 0.001162 0.007068 - conjugated induced dipole 0.007504 0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.519711 39.825616 31.101232 - polarizability tensor 13.654121 -2.638432 1.355102 -2.419222 4.125885 0.076557 2.653091 -0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.021085 -0.001460 0.001599 - conjugated induced dipole -0.016161 -0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.118609 37.680236 29.886424 - polarizability tensor 5.617929 -1.381556 4.877275 -1.251782 2.735771 -1.290946 3.659515 -1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.033173 -0.007600 0.027393 - conjugated induced dipole 0.028333 -0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 0.011484 39.580418 28.521541 - polarizability tensor 5.263033 -4.454326 1.663068 -4.279630 13.403262 0.812802 1.522053 0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.013634 -0.005736 0.010955 - conjugated induced dipole 0.012784 -0.003818 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.271724 35.469384 31.776405 - polarizability tensor 2.586920 -0.528104 -0.018356 -0.362648 2.294262 -0.043710 0.109842 -0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008720 0.015807 -0.002368 - conjugated induced dipole -0.007606 0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -4.844038 42.160009 25.335067 - polarizability tensor 2.625149 -0.213208 0.424934 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.001749 0.004775 0.016411 - conjugated induced dipole -0.000061 0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -1.489644 34.519747 25.009608 - polarizability tensor 2.080856 0.280706 0.149351 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000865 0.016467 0.014862 - conjugated induced dipole 0.000106 0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.992699 43.500443 32.106919 - polarizability tensor 5.239487 -1.239562 0.807463 -0.101562 1.234381 0.089842 1.195630 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.004462 -0.001746 0.000735 - conjugated induced dipole 0.002994 -0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.751320 44.714057 31.993285 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321946 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.006347 -0.016593 0.000811 - conjugated induced dipole 0.007353 -0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.450311 42.606138 31.935679 - polarizability tensor 8.115954 0.753025 -0.167709 1.550834 6.978557 4.365403 0.764814 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.016570 -0.009874 0.021011 - conjugated induced dipole 0.018333 -0.019255 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.016264 36.720714 31.272526 - polarizability tensor 5.399445 -5.565178 0.213249 -4.017735 5.083162 0.297002 1.393566 -0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.046958 0.039179 -0.007441 - conjugated induced dipole -0.039937 0.045846 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.217610 41.536376 25.999142 - polarizability tensor 6.707220 -2.929003 4.115171 -3.681836 2.332217 -2.837644 2.110815 -1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.028024 -0.017077 0.022943 - conjugated induced dipole 0.015224 -0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 1.807794 36.959947 31.838111 - polarizability tensor 10.702599 1.789310 3.005772 -0.514552 5.742470 -3.210322 2.108865 -0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.068050 -0.015625 0.045166 - conjugated induced dipole 0.061942 0.008873 0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -3.587727 42.214740 26.657170 - polarizability tensor 3.614272 -1.113334 2.917217 -0.029794 1.821480 0.641371 2.940226 -0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.011763 0.007583 0.014002 - conjugated induced dipole 0.015109 0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.647714 35.290320 26.433697 - polarizability tensor 2.014656 1.411523 2.754673 0.096192 2.864919 1.368379 1.742512 2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.017229 0.015360 0.023246 - conjugated induced dipole 0.008731 0.020510 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.599988 37.167293 31.956012 - polarizability tensor 3.548688 -1.577294 0.269528 -2.005736 4.318376 0.319527 0.418353 0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.020830 0.022726 -0.000901 - conjugated induced dipole -0.022286 0.021511 0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 2.827314 36.370723 30.590634 - polarizability tensor 6.533271 0.444460 1.547290 -1.225664 5.733018 0.256666 1.271657 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.031823 -0.013065 0.031206 - conjugated induced dipole 0.032768 -0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.124425 43.767417 30.716646 - polarizability tensor 5.800146 -0.752294 1.186095 0.172146 7.005037 0.548344 0.964192 0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.010155 -0.041713 0.001546 - conjugated induced dipole 0.005860 -0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.736629 42.847127 33.198059 - polarizability tensor 8.609786 3.161435 4.330874 3.390207 5.869744 2.969760 2.433189 1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.025817 -0.011418 -0.033335 - conjugated induced dipole -0.014981 -0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.056377 43.102270 32.281745 - polarizability tensor 4.528425 1.917552 0.356759 1.444128 6.305469 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.012761 -0.031001 0.001118 - conjugated induced dipole -0.007779 -0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords -0.818249 36.062243 25.800936 - polarizability tensor 1.169672 1.724727 0.923943 2.191908 7.141829 4.969372 0.687890 2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009280 0.038168 0.020381 - conjugated induced dipole 0.010164 0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 61 - Polarizability point coords 10.236586 34.530435 25.802487 - polarizability tensor 3.009105 0.265453 0.164853 0.392052 2.422902 -0.078853 0.571862 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 -0.006235 -0.000930 - conjugated induced dipole -0.002419 -0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.741236 34.875642 30.646232 - polarizability tensor 5.713598 1.433757 3.432519 2.871856 2.858068 3.181669 3.126667 2.101011 3.557632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 -0.011888 -0.014683 - conjugated induced dipole -0.014358 -0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.966026 30.166772 25.050235 - polarizability tensor 5.676609 5.143128 -0.727177 3.338725 4.986789 0.427733 -0.708051 0.509177 1.316187 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063346 0.043899 -0.005721 - conjugated induced dipole 0.055842 0.056799 -0.006258 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.373234 29.351911 30.903362 - polarizability tensor 2.204027 -0.653491 0.327508 -1.701250 5.540969 -4.544579 0.766866 -3.846188 4.089130 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 0.029042 -0.022595 - conjugated induced dipole -0.008031 0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.706712 32.811412 28.068423 - polarizability tensor 4.688603 4.661424 1.698768 4.460099 13.263287 -0.923067 0.789241 -0.637256 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 -0.004500 -0.010285 - conjugated induced dipole -0.010329 -0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.578345 36.817144 26.033644 - polarizability tensor 4.541349 -2.067479 1.036870 -1.580947 6.187412 -0.395977 1.497097 -1.619860 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 -0.021657 0.001455 - conjugated induced dipole -0.001239 -0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 5.735392 36.654053 25.653718 - polarizability tensor 9.556651 -3.699453 -1.931270 -3.986424 6.261104 1.285638 0.992072 -0.390991 3.653717 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 0.025280 0.002707 - conjugated induced dipole -0.021953 0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.545971 32.076527 26.032121 - polarizability tensor 5.018070 -4.875224 1.088490 -1.811907 4.579783 -0.228246 1.487331 -1.273638 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 -0.002957 -0.007603 - conjugated induced dipole -0.011858 0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.174413 36.140768 25.946884 - polarizability tensor 9.182809 1.751289 0.995507 0.084241 1.828485 -0.387734 2.027091 -0.151003 1.358652 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 -0.007223 -0.008401 - conjugated induced dipole -0.024722 -0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.659298 34.618841 29.269151 - polarizability tensor 2.644773 0.420648 2.214495 0.536300 1.326287 0.648853 1.549497 0.193715 2.182353 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 -0.001430 -0.006467 - conjugated induced dipole -0.006680 -0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.197300 32.317982 25.412851 - polarizability tensor 2.247827 1.783499 0.065361 1.149027 2.379897 -0.043700 0.251240 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 0.003713 -0.000482 - conjugated induced dipole 0.009703 0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.135758 30.921486 29.372481 - polarizability tensor 1.671052 -0.572015 1.296470 -0.542823 2.162528 -1.769889 1.031020 -1.217469 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 0.008201 -0.009724 - conjugated induced dipole -0.006616 0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.503232 33.323778 25.056192 - polarizability tensor 12.949892 2.646493 1.785361 2.381878 4.179639 0.329227 2.420661 0.349589 2.038970 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 -0.005385 -0.002398 - conjugated induced dipole 0.029267 -0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.561259 34.758915 25.189320 - polarizability tensor 2.960547 -0.866099 0.523974 -1.061800 5.117296 -0.710667 0.733476 -0.805592 0.872851 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 -0.008630 0.003112 - conjugated induced dipole 0.008989 -0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.307017 35.280395 27.323358 - polarizability tensor 3.040419 -1.393147 2.596748 -0.925312 4.759663 -3.665079 1.764103 -3.380562 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 0.001162 -0.007068 - conjugated induced dipole -0.007504 0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 8.300483 33.439381 26.187941 - polarizability tensor 13.654121 2.638432 1.355102 2.419222 4.125885 -0.076557 2.653091 0.028380 1.982134 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 -0.001460 -0.001599 - conjugated induced dipole 0.016161 -0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.701586 31.294001 27.402749 - polarizability tensor 5.617929 1.381556 4.877275 1.251782 2.735771 1.290946 3.659515 1.340506 4.675346 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 -0.007600 -0.027393 - conjugated induced dipole -0.028333 -0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.808710 33.194183 28.767632 - polarizability tensor 5.263033 4.454326 1.663068 4.279630 13.403262 -0.812802 1.522053 -0.962357 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 -0.005736 -0.010955 - conjugated induced dipole -0.012784 -0.003818 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 3.548470 29.083149 25.512769 - polarizability tensor 2.586920 0.528104 -0.018356 0.362648 2.294262 0.043710 0.109842 0.127147 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 0.015807 0.002368 - conjugated induced dipole 0.007606 0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.664233 35.773774 31.954106 - polarizability tensor 2.625149 0.213208 0.424934 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 0.004775 -0.016411 - conjugated induced dipole 0.000061 0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.309838 28.133512 32.279566 - polarizability tensor 2.080856 -0.280706 0.149351 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 0.016467 -0.014862 - conjugated induced dipole -0.000106 0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 7.827495 37.114208 25.182254 - polarizability tensor 5.239487 1.239562 0.807463 0.101562 1.234381 -0.089842 1.195630 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 -0.001746 -0.000735 - conjugated induced dipole -0.002994 -0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.068875 38.327822 25.295888 - polarizability tensor 2.238895 0.092051 0.189597 0.321946 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 -0.016593 -0.000811 - conjugated induced dipole -0.007353 -0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.270505 36.219903 25.353494 - polarizability tensor 8.115954 -0.753025 -0.167709 -1.550834 6.978557 -4.365403 0.764814 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 -0.009874 -0.021011 - conjugated induced dipole -0.018333 -0.019255 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.803931 30.334479 26.016647 - polarizability tensor 5.399445 5.565178 0.213249 4.017735 5.083162 -0.297002 1.393566 0.829409 1.929269 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046958 0.039179 0.007441 - conjugated induced dipole 0.039937 0.045846 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.037804 35.150141 31.290032 - polarizability tensor 6.707220 2.929003 4.115171 3.681836 2.332217 2.837644 2.110815 1.078365 3.917898 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 -0.017077 -0.022943 - conjugated induced dipole -0.015224 -0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.012401 30.573712 25.451063 - polarizability tensor 10.702599 -1.789310 3.005772 0.514552 5.742470 3.210322 2.108865 0.722699 6.841632 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 -0.015625 -0.045166 - conjugated induced dipole -0.061942 0.008873 -0.047522 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.407921 35.828505 30.632003 - polarizability tensor 3.614272 1.113334 2.917217 0.029794 1.821480 -0.641371 2.940226 0.379588 3.227902 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 0.007583 -0.014002 - conjugated induced dipole -0.015109 0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.467909 28.904085 30.855477 - polarizability tensor 2.014656 -1.411523 2.754673 -0.096192 2.864919 -1.368379 1.742512 -2.324060 3.622595 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 0.015360 -0.023246 - conjugated induced dipole -0.008731 0.020510 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 4.220207 30.781058 25.333161 - polarizability tensor 3.548688 1.577294 0.269528 2.005736 4.318376 -0.319527 0.418353 -0.222258 0.439519 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020830 0.022726 0.000901 - conjugated induced dipole 0.022286 0.021511 -0.000192 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.992881 29.984488 26.698539 - polarizability tensor 6.533271 -0.444460 1.547290 1.225664 5.733018 -0.256666 1.271657 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 -0.013065 -0.031206 - conjugated induced dipole -0.032768 -0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.944620 37.381182 26.572528 - polarizability tensor 5.800146 0.752294 1.186095 -0.172146 7.005037 -0.548344 0.964192 -0.894649 4.417055 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 -0.041713 -0.001546 - conjugated induced dipole -0.005860 -0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 6.083565 36.460892 24.091115 - polarizability tensor 8.609786 -3.161435 4.330874 -3.390207 5.869744 -2.969760 2.433189 -1.740004 6.358298 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 -0.011418 0.033335 - conjugated induced dipole 0.014981 -0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 9.763817 36.716035 25.007429 - polarizability tensor 4.528425 -1.917552 0.356759 -1.444128 6.305469 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 -0.031001 -0.001118 - conjugated induced dipole 0.007779 -0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.638444 29.676008 31.488237 - polarizability tensor 1.169672 -1.724727 0.923943 -2.191908 7.141829 -4.969372 0.687890 -2.528027 4.381746 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 0.038168 -0.020381 - conjugated induced dipole -0.010164 0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 62 - Polarizability point coords 25.144779 33.532549 13.549594 - polarizability tensor 4.528424 1.917551 0.356759 1.444128 6.305472 0.945064 0.689806 0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.012761 0.031001 -0.001118 - conjugated induced dipole 0.007779 0.029252 -0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.788882 34.420082 19.174170 - polarizability tensor 3.614271 -1.113333 2.917217 -0.029793 1.821479 0.641372 2.940226 -0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.011763 -0.007583 -0.014002 - conjugated induced dipole -0.015109 -0.002583 -0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.346903 40.081742 13.592298 - polarizability tensor 5.676904 -5.144008 -0.727141 -3.339388 4.987137 -0.427750 -0.708035 -0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.063351 -0.043904 -0.005722 - conjugated induced dipole 0.055846 -0.056805 -0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.848865 41.344500 19.397643 - polarizability tensor 2.014659 1.411522 2.754673 0.096191 2.864917 1.368381 1.742510 2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017229 -0.015360 -0.023246 - conjugated induced dipole -0.008731 -0.020509 -0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 31.040258 35.629745 17.811318 - polarizability tensor 2.644773 -0.420648 2.214495 -0.536299 1.326286 -0.648852 1.549497 -0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.008021 0.001430 -0.006467 - conjugated induced dipole -0.006680 0.000245 -0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.578260 37.930600 13.955016 - polarizability tensor 2.247828 -1.783499 0.065363 -1.149026 2.379896 0.043699 0.251241 -0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009459 -0.003713 -0.000482 - conjugated induced dipole 0.009703 -0.006827 -0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.208458 33.134375 13.724420 - polarizability tensor 5.239487 -1.239561 0.807464 -0.101560 1.234380 0.089842 1.195631 -0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004462 0.001746 -0.000735 - conjugated induced dipole -0.002995 0.001829 -0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.926931 38.172057 14.574286 - polarizability tensor 5.018067 4.875224 1.088491 1.811907 4.579786 0.228246 1.487331 1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.004785 0.002957 -0.007603 - conjugated induced dipole -0.011858 -0.007327 -0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.555375 34.107816 14.489050 - polarizability tensor 9.182809 -1.751286 0.995508 -0.084237 1.828484 0.387734 2.027093 0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.026692 0.007223 -0.008401 - conjugated induced dipole -0.024722 0.010399 -0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.516717 39.327100 17.914647 - polarizability tensor 1.671051 0.572015 1.296469 0.542823 2.162529 1.769890 1.031019 1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007350 -0.008201 -0.009724 - conjugated induced dipole -0.006616 -0.006977 -0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.617547 35.718149 14.344652 - polarizability tensor 3.009105 -0.265453 0.164855 -0.392052 2.422902 0.078852 0.571863 0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.000502 0.006235 -0.000930 - conjugated induced dipole -0.002419 0.004872 -0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.189670 37.054402 17.309798 - polarizability tensor 5.263037 -4.454329 1.663069 -4.279634 13.403258 0.812801 1.522053 0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013634 0.005736 -0.010955 - conjugated induced dipole -0.012784 0.003817 -0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.681444 36.809202 14.730106 - polarizability tensor 13.654116 -2.638423 1.355104 -2.419214 4.125879 0.076557 2.653092 -0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.021085 0.001460 -0.001599 - conjugated induced dipole 0.016161 0.000422 -0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.942220 35.489667 13.731485 - polarizability tensor 2.960545 0.866099 0.523975 1.061800 5.117296 0.710667 0.733477 0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.009130 0.008630 0.003112 - conjugated induced dipole 0.008989 0.006449 0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 28.082545 38.954584 15.944915 - polarizability tensor 5.617929 -1.381554 4.877276 -1.251780 2.735770 -1.290944 3.659516 -1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.033173 0.007600 -0.027393 - conjugated induced dipole -0.028333 0.007801 -0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.884192 36.924805 13.598357 - polarizability tensor 12.949896 -2.646490 1.785363 -2.381876 4.179637 -0.329227 2.420663 -0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.032580 0.005385 -0.002398 - conjugated induced dipole 0.029267 0.003579 -0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.687978 34.968191 15.865524 - polarizability tensor 3.040417 1.393146 2.596746 0.925311 4.759664 3.665080 1.764101 3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.007992 -0.001162 -0.007068 - conjugated induced dipole -0.007504 -0.002361 -0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.087672 37.437174 16.610589 - polarizability tensor 4.688607 -4.661428 1.698768 -4.460102 13.263283 0.923066 0.789241 0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.013189 0.004500 -0.010285 - conjugated induced dipole -0.010329 0.004071 -0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.929429 41.165432 14.054933 - polarizability tensor 2.586920 -0.528103 -0.018359 -0.362647 2.294262 -0.043707 0.109841 -0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.008720 -0.015807 0.002368 - conjugated induced dipole 0.007606 -0.016649 0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 34.045193 34.474814 20.496273 - polarizability tensor 2.625149 -0.213208 0.424935 -0.290491 2.062088 -0.300099 0.213958 -0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.001749 -0.004775 -0.016411 - conjugated induced dipole 0.000061 -0.005522 -0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.690795 42.115074 20.821732 - polarizability tensor 2.080856 0.280706 0.149350 0.281580 2.472366 0.452260 0.036613 0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.000865 -0.016467 -0.014861 - conjugated induced dipole -0.000106 -0.015979 -0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.464528 33.787690 12.633279 - polarizability tensor 8.609786 3.161439 4.330873 3.390210 5.869745 2.969762 2.433189 1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.025817 0.011418 0.033335 - conjugated induced dipole 0.014981 0.002807 0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.325582 32.867404 15.114694 - polarizability tensor 5.800146 -0.752295 1.186095 0.172145 7.005037 0.548345 0.964192 0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.010155 0.041713 -0.001546 - conjugated induced dipole -0.005860 0.039807 -0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.449837 31.920761 13.838054 - polarizability tensor 2.238895 -0.092051 0.189597 -0.321947 3.412539 0.098788 0.254757 0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.006347 0.016593 -0.000811 - conjugated induced dipole -0.007353 0.013869 -0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.601142 39.467501 13.875466 - polarizability tensor 3.548724 -1.577098 0.269188 -2.005619 4.318439 0.319351 0.418130 0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.020829 -0.022725 0.000901 - conjugated induced dipole 0.022286 -0.021510 -0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 33.122196 35.372946 19.188399 - polarizability tensor 5.713598 -1.433755 3.432521 -2.871854 2.858065 -3.181668 3.126669 -2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.017774 0.011888 -0.014683 - conjugated induced dipole -0.014358 0.005896 -0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 26.373840 40.264096 15.240704 - polarizability tensor 6.533271 0.444461 1.547291 -1.225663 5.733017 0.256666 1.271658 0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.031823 0.013065 -0.031206 - conjugated induced dipole -0.032768 0.007049 -0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 32.418764 35.098446 19.832198 - polarizability tensor 6.707222 -2.929001 4.115173 -3.681834 2.332214 -2.837643 2.110817 -1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.028024 0.017077 -0.022943 - conjugated induced dipole -0.015224 0.006010 -0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.019403 40.572578 20.030403 - polarizability tensor 1.169669 1.724724 0.923944 2.191901 7.141826 4.969366 0.687890 2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.009280 -0.038168 -0.020381 - conjugated induced dipole -0.010164 -0.031452 -0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.184995 39.914193 14.558771 - polarizability tensor 5.399130 -5.564497 0.213557 -4.017191 5.082742 0.297191 1.393778 -0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.046956 -0.039177 0.007441 - conjugated induced dipole 0.039935 -0.045844 -0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 27.393360 39.674873 13.993228 - polarizability tensor 10.702596 1.789313 3.005774 -0.514549 5.742470 -3.210321 2.108866 -0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.068050 0.015625 -0.045166 - conjugated induced dipole -0.061942 -0.008873 -0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 29.651467 34.028682 13.895660 - polarizability tensor 8.115953 0.753025 -0.167711 1.550833 6.978558 4.365403 0.764813 2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.016570 0.009874 -0.021011 - conjugated induced dipole -0.018333 0.019256 -0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.116353 33.594529 14.195882 - polarizability tensor 9.556643 3.699452 -1.931269 3.986424 6.261110 -1.285638 0.992072 0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.024576 -0.025280 0.002707 - conjugated induced dipole -0.021953 -0.024514 0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.959306 33.431440 14.575810 - polarizability tensor 4.541347 2.067477 1.036870 1.580945 6.187413 0.395977 1.497097 1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole 0.002879 0.021657 0.001455 - conjugated induced dipole -0.001239 0.015466 -0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 30.754192 40.896676 19.445527 - polarizability tensor 2.204024 0.653489 0.327501 1.701252 5.540979 4.544585 0.766862 3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field 0.000000 0.000000 0.000000 - induced dipole -0.003843 -0.029042 -0.022595 - conjugated induced dipole -0.008031 -0.026943 -0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - -Fragment 63 - Polarizability point coords 19.437335 39.918783 20.823910 - polarizability tensor 4.528424 -1.917551 0.356759 -1.444128 6.305472 -0.945064 0.689806 -0.619686 1.472952 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 -0.000000 - induced dipole -0.012761 0.031001 0.001118 - conjugated induced dipole -0.007779 0.029252 0.000281 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.793233 40.806317 15.199334 - polarizability tensor 3.614271 1.113333 2.917217 0.029793 1.821479 -0.641372 2.940226 0.379587 3.227903 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000001 -0.000003 - induced dipole 0.011763 -0.007583 0.014002 - conjugated induced dipole 0.015109 -0.002583 0.017046 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.235211 46.467977 20.781206 - polarizability tensor 5.676904 5.144008 -0.727141 3.339388 4.987137 0.427750 -0.708035 0.509157 1.316657 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 -0.000006 0.000006 - induced dipole -0.063351 -0.043904 0.005722 - conjugated induced dipole -0.055846 -0.056805 0.006259 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.733249 47.730735 14.975861 - polarizability tensor 2.014659 -1.411522 2.754673 -0.096191 2.864917 -1.368381 1.742510 -2.324062 3.622593 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000002 -0.000004 - induced dipole 0.017229 -0.015360 0.023246 - conjugated induced dipole 0.008731 -0.020509 0.020878 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.541856 42.015980 16.562186 - polarizability tensor 2.644773 0.420648 2.214495 0.536299 1.326286 0.648852 1.549497 0.193714 2.182354 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000002 -0.000003 - induced dipole 0.008021 0.001430 0.006467 - conjugated induced dipole 0.006680 0.000245 0.007225 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.003855 44.316835 20.418488 - polarizability tensor 2.247828 1.783499 0.065363 1.149026 2.379896 -0.043699 0.251241 0.157820 0.623217 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 -0.000006 0.000003 - induced dipole -0.009459 -0.003713 0.000482 - conjugated induced dipole -0.009703 -0.006827 0.001297 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 21.373657 39.520610 20.649084 - polarizability tensor 5.239487 1.239561 0.807464 0.101560 1.234380 -0.089842 1.195631 0.143640 0.549530 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 -0.000000 - induced dipole 0.004462 0.001746 0.000735 - conjugated induced dipole 0.002995 0.001829 0.000320 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.655183 44.558292 19.799218 - polarizability tensor 5.018067 -4.875224 1.088491 -1.811907 4.579786 -0.228246 1.487331 -1.273639 1.260418 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000004 0.000000 - induced dipole 0.004785 0.002957 0.007603 - conjugated induced dipole 0.011858 -0.007327 0.008705 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.026740 40.494051 19.884454 - polarizability tensor 9.182809 1.751286 0.995508 0.084237 1.828484 -0.387734 2.027093 -0.151004 1.358653 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000003 -0.000001 - induced dipole 0.026692 0.007223 0.008401 - conjugated induced dipole 0.024722 0.010399 0.005993 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.065398 45.713335 16.458857 - polarizability tensor 1.671051 -0.572015 1.296469 -0.542823 2.162529 -1.769890 1.031019 -1.217470 2.355788 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000002 -0.000003 - induced dipole 0.007350 -0.008201 0.009724 - conjugated induced dipole 0.006616 -0.006977 0.011000 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.964567 42.104384 20.028852 - polarizability tensor 3.009105 0.265453 0.164855 0.392052 2.422902 -0.078852 0.571863 -0.205879 0.338965 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000004 -0.000000 - induced dipole -0.000502 0.006235 0.000930 - conjugated induced dipole 0.002419 0.004872 0.001639 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.392445 43.440637 17.063706 - polarizability tensor 5.263037 4.454329 1.663069 4.279634 13.403258 -0.812801 1.522053 -0.962356 3.293630 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000003 -0.000003 - induced dipole 0.013634 0.005736 0.010955 - conjugated induced dipole 0.012784 0.003817 0.011435 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.900671 43.195437 19.643398 - polarizability tensor 13.654116 2.638423 1.355104 2.419214 4.125879 -0.076557 2.653092 0.028379 1.982135 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000005 0.000001 - induced dipole -0.021085 0.001460 0.001599 - conjugated induced dipole -0.016161 0.000422 0.004574 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 22.639895 41.875902 20.642019 - polarizability tensor 2.960545 -0.866099 0.523975 -1.061800 5.117296 -0.710667 0.733477 -0.805592 0.872852 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000006 0.000001 - induced dipole -0.009130 0.008630 -0.003112 - conjugated induced dipole -0.008989 0.006449 -0.002117 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 16.499570 45.340819 18.428589 - polarizability tensor 5.617929 1.381554 4.877276 1.251780 2.735770 1.290944 3.659516 1.340505 4.675348 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000006 -0.000003 -0.000001 - induced dipole 0.033173 0.007600 0.027393 - conjugated induced dipole 0.028333 0.007801 0.030425 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.697922 43.311040 20.775147 - polarizability tensor 12.949896 2.646490 1.785363 2.381876 4.179637 0.329227 2.420663 0.349589 2.038971 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000005 0.000001 - induced dipole -0.032580 0.005385 0.002398 - conjugated induced dipole -0.029267 0.003579 0.004952 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.894137 41.354426 18.507980 - polarizability tensor 3.040417 -1.393146 2.596746 -0.925311 4.759664 -3.665080 1.764101 -3.380563 4.695597 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000002 -0.000002 - induced dipole 0.007992 -0.001162 0.007068 - conjugated induced dipole 0.007504 -0.002361 0.008889 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.494442 43.823409 17.762915 - polarizability tensor 4.688607 4.661428 1.698768 4.460102 13.263283 -0.923066 0.789241 -0.637255 3.260995 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000002 -0.000002 - induced dipole 0.013189 0.004500 0.010285 - conjugated induced dipole 0.010329 0.004071 0.012280 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 25.652686 47.551667 20.318571 - polarizability tensor 2.586920 0.528103 -0.018359 0.362647 2.294262 0.043707 0.109841 0.127146 2.115097 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000007 0.000009 - induced dipole -0.008720 -0.015807 -0.002368 - conjugated induced dipole -0.007606 -0.016649 -0.001351 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 10.536921 40.861049 13.877231 - polarizability tensor 2.625149 0.213208 0.424935 0.290491 2.062088 0.300099 0.213958 0.174819 2.321326 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000001 -0.000001 -0.000003 - induced dipole 0.001749 -0.004775 0.016411 - conjugated induced dipole -0.000061 -0.005522 0.015883 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.891319 48.501309 13.551772 - polarizability tensor 2.080856 -0.280706 0.149350 -0.281580 2.472366 -0.452260 0.036613 -0.284988 2.367319 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000001 -0.000005 - induced dipole 0.000865 -0.016467 0.014861 - conjugated induced dipole 0.000106 -0.015979 0.015390 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.117587 40.173925 21.740225 - polarizability tensor 8.609786 -3.161439 4.330873 -3.390210 5.869745 -2.969762 2.433189 -1.740006 6.358301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000005 0.000001 - induced dipole -0.025817 0.011418 -0.033335 - conjugated induced dipole -0.014981 0.002807 -0.031806 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 15.256533 39.253639 19.258810 - polarizability tensor 5.800146 0.752295 1.186095 -0.172145 7.005037 -0.548345 0.964192 -0.894649 4.417056 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000002 -0.000002 - induced dipole 0.010155 0.041713 0.001546 - conjugated induced dipole 0.005860 0.039807 0.004393 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 20.132277 38.306996 20.535450 - polarizability tensor 2.238895 0.092051 0.189597 0.321947 3.412539 -0.098788 0.254757 -0.275937 1.413877 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000004 -0.000001 - induced dipole 0.006347 0.016593 0.000811 - conjugated induced dipole 0.007353 0.013869 0.001598 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.980972 45.853736 20.498038 - polarizability tensor 3.548724 1.577098 0.269188 2.005619 4.318439 -0.319351 0.418130 -0.221895 0.439301 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000008 -0.000007 0.000006 - induced dipole -0.020829 -0.022725 -0.000901 - conjugated induced dipole -0.022286 -0.021510 0.000193 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 11.459918 41.759181 15.185105 - polarizability tensor 5.713598 1.433755 3.432521 2.871854 2.858065 3.181668 3.126669 2.101010 3.557634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000001 -0.000003 - induced dipole 0.017774 0.011888 0.014683 - conjugated induced dipole 0.014358 0.005896 0.013284 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 18.208275 46.650331 19.132800 - polarizability tensor 6.533271 -0.444461 1.547291 1.225663 5.733017 -0.256666 1.271658 -0.143979 4.406064 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000007 -0.000003 0.000000 - induced dipole 0.031823 0.013065 0.031206 - conjugated induced dipole 0.032768 0.007049 0.032022 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 12.163350 41.484681 14.541306 - polarizability tensor 6.707222 2.929001 4.115173 3.681834 2.332214 2.837643 2.110817 1.078365 3.917899 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000002 -0.000001 -0.000003 - induced dipole 0.028024 0.017077 0.022943 - conjugated induced dipole 0.015224 0.006010 0.022514 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.562712 46.958813 14.343101 - polarizability tensor 1.169669 -1.724724 0.923944 -2.191901 7.141826 -4.969366 0.687890 -2.528024 4.381744 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000002 -0.000005 - induced dipole 0.009280 -0.038168 0.020381 - conjugated induced dipole 0.010164 -0.031452 0.028358 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 24.397119 46.300428 19.814733 - polarizability tensor 5.399130 5.564497 0.213557 4.017191 5.082742 -0.297191 1.393778 0.829070 1.929017 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000009 -0.000007 0.000006 - induced dipole -0.046956 -0.039177 -0.007441 - conjugated induced dipole -0.039935 -0.045844 0.002781 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 17.188755 46.061107 20.380276 - polarizability tensor 10.702596 -1.789313 3.005774 0.514549 5.742470 3.210321 2.108866 0.722698 6.841634 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000003 0.000000 - induced dipole 0.068050 0.015625 0.045166 - conjugated induced dipole 0.061942 -0.008873 0.047523 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 14.930648 40.414917 20.477844 - polarizability tensor 8.115953 -0.753025 -0.167711 -1.550833 6.978558 -4.365403 0.764813 -2.023455 7.211682 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000003 -0.000002 -0.000001 - induced dipole 0.016570 0.009874 0.021011 - conjugated induced dipole 0.018333 0.019256 0.008873 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 23.465761 39.980764 20.177622 - polarizability tensor 9.556643 -3.699452 -1.931269 -3.986424 6.261110 1.285638 0.992072 -0.390992 3.653714 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000006 0.000001 - induced dipole 0.024576 -0.025280 -0.002707 - conjugated induced dipole 0.021953 -0.024514 -0.010846 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 19.622808 39.817675 19.797694 - polarizability tensor 4.541347 -2.067477 1.036870 -1.580945 6.187413 -0.395977 1.497097 -1.619861 1.715235 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000004 -0.000004 -0.000001 - induced dipole -0.002879 0.021657 -0.001455 - conjugated induced dipole 0.001239 0.015466 0.003342 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - Polarizability point coords 13.827923 47.282911 14.927977 - polarizability tensor 2.204024 -0.653489 0.327501 -1.701252 5.540979 -4.544585 0.766862 -3.846191 4.089133 - electric field 0.000000 0.000000 0.000000 - wf electric field 0.000000 0.000000 0.000000 - ligand electric field -0.000005 -0.000002 -0.000004 - induced dipole 0.003843 -0.029042 0.022595 - conjugated induced dipole 0.008031 -0.026943 0.024571 - old induced dipole 0.000000 0.000000 0.000000 - old conjugated induced dipole 0.000000 0.000000 0.000000 - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 -4.083322 1.747300 - A02C -2.612029 -2.640229 1.532541 - A03C -2.101745 -1.315079 1.494585 - A04S -0.375367 -0.925226 1.688730 - A05C 0.065186 -2.169539 2.877122 - A06C -0.448850 -3.437171 2.907680 - A07C -0.051087 -4.362802 3.904959 - A08N 0.275814 -5.148727 4.708701 - A09C 1.041864 -1.768939 3.819832 - A10N 1.891240 -1.445864 4.556150 - A11N -2.962164 -0.337877 1.285161 - A12S -4.485666 -0.969226 1.063005 - A13C -3.984638 -2.621777 1.326998 - A14C -4.874936 -3.709014 1.334031 - A15N -5.619803 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 0.703872 -4.315925 - A02C 5.527225 -0.739221 -4.530684 - A03C 6.037509 -2.064371 -4.568640 - A04S 7.763887 -2.454224 -4.374495 - A05C 8.204440 -1.209911 -3.186103 - A06C 7.690404 0.057721 -3.155545 - A07C 8.088167 0.983352 -2.158266 - A08N 8.415068 1.769277 -1.354524 - A09C 9.181118 -1.610511 -2.243393 - A10N 10.030494 -1.933586 -1.507075 - A11N 5.177090 -3.041573 -4.778064 - A12S 3.653588 -2.410224 -5.000220 - A13C 4.154616 -0.757673 -4.736227 - A14C 3.264318 0.329564 -4.729194 - A15N 2.519451 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 - PAIRWISE POLARIZATION ENERGY -0.0000179945 - PAIRWISE DISPERSION ENERGY -0.0000258013 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0001957633 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 4.083322 -1.747300 - A02C 2.612029 2.640229 -1.532541 - A03C 2.101745 1.315079 -1.494585 - A04S 0.375367 0.925226 -1.688730 - A05C -0.065186 2.169539 -2.877122 - A06C 0.448850 3.437171 -2.907680 - A07C 0.051087 4.362802 -3.904959 - A08N -0.275814 5.148727 -4.708701 - A09C -1.041864 1.768939 -3.819832 - A10N -1.891240 1.445864 -4.556150 - A11N 2.962164 0.337877 -1.285161 - A12S 4.485666 0.969226 -1.063005 - A13C 3.984638 2.621777 -1.326998 - A14C 4.874936 3.709014 -1.334031 - A15N 5.619803 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064007 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068511 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 -0.703872 16.442375 - A02C -9.803332 0.739221 16.657134 - A03C -10.313616 2.064371 16.695090 - A04S -12.039994 2.454224 16.500945 - A05C -12.480547 1.209911 15.312553 - A06C -11.966511 -0.057721 15.281995 - A07C -12.364274 -0.983352 14.284716 - A08N -12.691175 -1.769277 13.480974 - A09C -13.457225 1.610511 14.369843 - A10N -14.306601 1.933586 13.633525 - A11N -9.453197 3.041573 16.904514 - A12S -7.929695 2.410224 17.126670 - A13C -8.430723 0.757673 16.862677 - A14C -7.540425 -0.329564 16.855644 - A15N -6.795558 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 -4.083322 13.873750 - A02C -6.888136 -2.640229 13.658991 - A03C -6.377852 -1.315079 13.621035 - A04S -4.651474 -0.925226 13.815180 - A05C -4.210921 -2.169539 15.003572 - A06C -4.724957 -3.437171 15.034130 - A07C -4.327194 -4.362802 16.031409 - A08N -4.000293 -5.148727 16.835151 - A09C -3.234243 -1.768939 15.946282 - A10N -2.384867 -1.445864 16.682600 - A11N -7.238271 -0.337877 13.411611 - A12S -8.761773 -0.969226 13.189455 - A13C -8.260745 -2.621777 13.453448 - A14C -9.151043 -3.709014 13.460481 - A15N -9.895910 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 0.703872 7.810525 - A02C 1.251118 -0.739221 7.595766 - A03C 1.761402 -2.064371 7.557810 - A04S 3.487780 -2.454223 7.751955 - A05C 3.928333 -1.209910 8.940347 - A06C 3.414296 0.057722 8.970905 - A07C 3.812058 0.983353 9.968184 - A08N 4.138959 1.769278 10.771926 - A09C 4.905010 -1.610509 9.883058 - A10N 5.754386 -1.933584 10.619376 - A11N 0.900984 -3.041573 7.348386 - A12S -0.622518 -2.410225 7.126230 - A13C -0.121491 -0.757674 7.390223 - A14C -1.011790 0.329563 7.397255 - A15N -1.756657 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 4.083322 10.379150 - A02C -1.664079 2.640229 10.593909 - A03C -2.174363 1.315079 10.631865 - A04S -3.900741 0.925227 10.437720 - A05C -4.341294 2.169540 9.249328 - A06C -3.827257 3.437172 9.218770 - A07C -4.225019 4.362803 8.221491 - A08N -4.551920 5.148728 7.417749 - A09C -5.317971 1.768941 8.306617 - A10N -6.167347 1.445866 7.570299 - A11N -1.313945 0.337877 10.841289 - A12S 0.209557 0.969225 11.063445 - A13C -0.291470 2.621776 10.799452 - A14C 0.598829 3.709013 10.792420 - A15N 1.343696 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 - PAIRWISE POLARIZATION ENERGY -0.0006619368 - PAIRWISE DISPERSION ENERGY -0.0102862849 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382206 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 6.055028 4.315925 - A02C -5.527225 7.498121 4.530684 - A03C -6.037509 8.823271 4.568640 - A04S -7.763887 9.213124 4.374495 - A05C -8.204440 7.968811 3.186103 - A06C -7.690404 6.701179 3.155545 - A07C -8.088167 5.775548 2.158266 - A08N -8.415068 4.989623 1.354524 - A09C -9.181118 8.369411 2.243393 - A10N -10.030494 8.692486 1.507075 - A11N -5.177090 9.800473 4.778064 - A12S -3.653588 9.169124 5.000220 - A13C -4.154616 7.516573 4.736227 - A14C -3.264318 6.429336 4.729194 - A15N -2.519451 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 2.675578 1.747300 - A02C -2.612029 4.118671 1.532541 - A03C -2.101745 5.443821 1.494585 - A04S -0.375367 5.833674 1.688730 - A05C 0.065186 4.589361 2.877122 - A06C -0.448850 3.321729 2.907680 - A07C -0.051087 2.396098 3.904959 - A08N 0.275814 1.610173 4.708701 - A09C 1.041864 4.989961 3.819832 - A10N 1.891240 5.313036 4.556150 - A11N -2.962164 6.421023 1.285161 - A12S -4.485666 5.789674 1.063005 - A13C -3.984638 4.137123 1.326998 - A14C -4.874936 3.049886 1.334031 - A15N -5.619803 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 7.462772 -4.315925 - A02C 5.527225 6.019679 -4.530684 - A03C 6.037509 4.694529 -4.568640 - A04S 7.763887 4.304676 -4.374495 - A05C 8.204440 5.548989 -3.186103 - A06C 7.690404 6.816621 -3.155545 - A07C 8.088167 7.742252 -2.158266 - A08N 8.415068 8.528177 -1.354524 - A09C 9.181118 5.148389 -2.243393 - A10N 10.030494 4.825314 -1.507075 - A11N 5.177090 3.717327 -4.778064 - A12S 3.653588 4.348676 -5.000220 - A13C 4.154616 6.001227 -4.736227 - A14C 3.264318 7.088464 -4.729194 - A15N 2.519451 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 - PAIRWISE POLARIZATION ENERGY -0.0000012778 - PAIRWISE DISPERSION ENERGY -0.0000182021 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000439388 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 10.842222 -1.747300 - A02C 2.612029 9.399129 -1.532541 - A03C 2.101745 8.073979 -1.494585 - A04S 0.375367 7.684126 -1.688730 - A05C -0.065186 8.928439 -2.877122 - A06C 0.448850 10.196071 -2.907680 - A07C 0.051087 11.121702 -3.904959 - A08N -0.275814 11.907627 -4.708701 - A09C -1.041864 8.527839 -3.819832 - A10N -1.891240 8.204764 -4.556150 - A11N 2.962164 7.096777 -1.285161 - A12S 4.485666 7.728126 -1.063005 - A13C 3.984638 9.380677 -1.326998 - A14C 4.874936 10.467914 -1.334031 - A15N 5.619803 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 6.055028 16.442375 - A02C -9.803332 7.498121 16.657134 - A03C -10.313616 8.823271 16.695090 - A04S -12.039994 9.213124 16.500945 - A05C -12.480547 7.968811 15.312553 - A06C -11.966511 6.701179 15.281995 - A07C -12.364274 5.775548 14.284716 - A08N -12.691175 4.989623 13.480974 - A09C -13.457225 8.369411 14.369843 - A10N -14.306601 8.692486 13.633525 - A11N -9.453197 9.800473 16.904514 - A12S -7.929695 9.169124 17.126670 - A13C -8.430723 7.516573 16.862677 - A14C -7.540425 6.429336 16.855644 - A15N -6.795558 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 2.675578 13.873750 - A02C -6.888136 4.118671 13.658991 - A03C -6.377852 5.443821 13.621035 - A04S -4.651474 5.833674 13.815180 - A05C -4.210921 4.589361 15.003572 - A06C -4.724957 3.321729 15.034130 - A07C -4.327194 2.396098 16.031409 - A08N -4.000293 1.610173 16.835151 - A09C -3.234243 4.989961 15.946282 - A10N -2.384867 5.313036 16.682600 - A11N -7.238271 6.421023 13.411611 - A12S -8.761773 5.789674 13.189455 - A13C -8.260745 4.137123 13.453448 - A14C -9.151043 3.049886 13.460481 - A15N -9.895910 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 7.462772 7.810525 - A02C 1.251118 6.019679 7.595766 - A03C 1.761402 4.694529 7.557810 - A04S 3.487780 4.304677 7.751955 - A05C 3.928333 5.548990 8.940347 - A06C 3.414296 6.816622 8.970905 - A07C 3.812058 7.742253 9.968184 - A08N 4.138959 8.528178 10.771926 - A09C 4.905010 5.148391 9.883058 - A10N 5.754386 4.825316 10.619376 - A11N 0.900984 3.717327 7.348386 - A12S -0.622518 4.348675 7.126230 - A13C -0.121491 6.001226 7.390223 - A14C -1.011790 7.088463 7.397255 - A15N -1.756657 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 10.842222 10.379150 - A02C -1.664079 9.399129 10.593909 - A03C -2.174363 8.073979 10.631865 - A04S -3.900741 7.684127 10.437720 - A05C -4.341294 8.928440 9.249328 - A06C -3.827257 10.196072 9.218770 - A07C -4.225019 11.121703 8.221491 - A08N -4.551920 11.907628 7.417749 - A09C -5.317971 8.527841 8.306617 - A10N -6.167347 8.204766 7.570299 - A11N -1.313945 7.096777 10.841289 - A12S 0.209557 7.728125 11.063445 - A13C -0.291470 9.380676 10.799452 - A14C 0.598829 10.467913 10.792420 - A15N 1.343696 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 12.813928 4.315925 - A02C -5.527225 14.257021 4.530684 - A03C -6.037509 15.582171 4.568640 - A04S -7.763887 15.972024 4.374495 - A05C -8.204440 14.727711 3.186103 - A06C -7.690404 13.460079 3.155545 - A07C -8.088167 12.534448 2.158266 - A08N -8.415068 11.748523 1.354524 - A09C -9.181118 15.128311 2.243393 - A10N -10.030494 15.451386 1.507075 - A11N -5.177090 16.559373 4.778064 - A12S -3.653588 15.928024 5.000220 - A13C -4.154616 14.275473 4.736227 - A14C -3.264318 13.188236 4.729194 - A15N -2.519451 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 9.434478 1.747300 - A02C -2.612029 10.877571 1.532541 - A03C -2.101745 12.202721 1.494585 - A04S -0.375367 12.592574 1.688730 - A05C 0.065186 11.348261 2.877122 - A06C -0.448850 10.080629 2.907680 - A07C -0.051087 9.154998 3.904959 - A08N 0.275814 8.369073 4.708701 - A09C 1.041864 11.748861 3.819832 - A10N 1.891240 12.071936 4.556150 - A11N -2.962164 13.179923 1.285161 - A12S -4.485666 12.548574 1.063005 - A13C -3.984638 10.896023 1.326998 - A14C -4.874936 9.808786 1.334031 - A15N -5.619803 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 14.221672 -4.315925 - A02C 5.527225 12.778579 -4.530684 - A03C 6.037509 11.453429 -4.568640 - A04S 7.763887 11.063576 -4.374495 - A05C 8.204440 12.307889 -3.186103 - A06C 7.690404 13.575521 -3.155545 - A07C 8.088167 14.501152 -2.158266 - A08N 8.415068 15.287077 -1.354524 - A09C 9.181118 11.907289 -2.243393 - A10N 10.030494 11.584214 -1.507075 - A11N 5.177090 10.476227 -4.778064 - A12S 3.653588 11.107576 -5.000220 - A13C 4.154616 12.760127 -4.736227 - A14C 3.264318 13.847364 -4.729194 - A15N 2.519451 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 17.601122 -1.747300 - A02C 2.612029 16.158029 -1.532541 - A03C 2.101745 14.832879 -1.494585 - A04S 0.375367 14.443026 -1.688730 - A05C -0.065186 15.687339 -2.877122 - A06C 0.448850 16.954971 -2.907680 - A07C 0.051087 17.880602 -3.904959 - A08N -0.275814 18.666527 -4.708701 - A09C -1.041864 15.286739 -3.819832 - A10N -1.891240 14.963664 -4.556150 - A11N 2.962164 13.855677 -1.285161 - A12S 4.485666 14.487026 -1.063005 - A13C 3.984638 16.139577 -1.326998 - A14C 4.874936 17.226814 -1.334031 - A15N 5.619803 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 12.813928 16.442375 - A02C -9.803332 14.257021 16.657134 - A03C -10.313616 15.582171 16.695090 - A04S -12.039994 15.972024 16.500945 - A05C -12.480547 14.727711 15.312553 - A06C -11.966511 13.460079 15.281995 - A07C -12.364274 12.534448 14.284716 - A08N -12.691175 11.748523 13.480974 - A09C -13.457225 15.128311 14.369843 - A10N -14.306601 15.451386 13.633525 - A11N -9.453197 16.559373 16.904514 - A12S -7.929695 15.928024 17.126670 - A13C -8.430723 14.275473 16.862677 - A14C -7.540425 13.188236 16.855644 - A15N -6.795558 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 9.434478 13.873750 - A02C -6.888136 10.877571 13.658991 - A03C -6.377852 12.202721 13.621035 - A04S -4.651474 12.592574 13.815180 - A05C -4.210921 11.348261 15.003572 - A06C -4.724957 10.080629 15.034130 - A07C -4.327194 9.154998 16.031409 - A08N -4.000293 8.369073 16.835151 - A09C -3.234243 11.748861 15.946282 - A10N -2.384867 12.071936 16.682600 - A11N -7.238271 13.179923 13.411611 - A12S -8.761773 12.548574 13.189455 - A13C -8.260745 10.896023 13.453448 - A14C -9.151043 9.808786 13.460481 - A15N -9.895910 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 14.221672 7.810525 - A02C 1.251118 12.778579 7.595766 - A03C 1.761402 11.453429 7.557810 - A04S 3.487780 11.063577 7.751955 - A05C 3.928333 12.307890 8.940347 - A06C 3.414296 13.575522 8.970905 - A07C 3.812058 14.501153 9.968184 - A08N 4.138959 15.287078 10.771926 - A09C 4.905010 11.907291 9.883058 - A10N 5.754386 11.584216 10.619376 - A11N 0.900984 10.476227 7.348386 - A12S -0.622518 11.107575 7.126230 - A13C -0.121491 12.760126 7.390223 - A14C -1.011790 13.847363 7.397255 - A15N -1.756657 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 17.601122 10.379150 - A02C -1.664079 16.158029 10.593909 - A03C -2.174363 14.832879 10.631865 - A04S -3.900741 14.443027 10.437720 - A05C -4.341294 15.687340 9.249328 - A06C -3.827257 16.954972 9.218770 - A07C -4.225019 17.880603 8.221491 - A08N -4.551920 18.666528 7.417749 - A09C -5.317971 15.286741 8.306617 - A10N -6.167347 14.963666 7.570299 - A11N -1.313945 13.855677 10.841289 - A12S 0.209557 14.487025 11.063445 - A13C -0.291470 16.139576 10.799452 - A14C 0.598829 17.226813 10.792420 - A15N 1.343696 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 19.572828 4.315925 - A02C -5.527225 21.015921 4.530684 - A03C -6.037509 22.341071 4.568640 - A04S -7.763887 22.730924 4.374495 - A05C -8.204440 21.486611 3.186103 - A06C -7.690404 20.218979 3.155545 - A07C -8.088167 19.293348 2.158266 - A08N -8.415068 18.507423 1.354524 - A09C -9.181118 21.887211 2.243393 - A10N -10.030494 22.210286 1.507075 - A11N -5.177090 23.318273 4.778064 - A12S -3.653588 22.686924 5.000220 - A13C -4.154616 21.034373 4.736227 - A14C -3.264318 19.947136 4.729194 - A15N -2.519451 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 16.193378 1.747300 - A02C -2.612029 17.636471 1.532541 - A03C -2.101745 18.961621 1.494585 - A04S -0.375367 19.351474 1.688730 - A05C 0.065186 18.107161 2.877122 - A06C -0.448850 16.839529 2.907680 - A07C -0.051087 15.913898 3.904959 - A08N 0.275814 15.127973 4.708701 - A09C 1.041864 18.507761 3.819832 - A10N 1.891240 18.830836 4.556150 - A11N -2.962164 19.938823 1.285161 - A12S -4.485666 19.307474 1.063005 - A13C -3.984638 17.654923 1.326998 - A14C -4.874936 16.567686 1.334031 - A15N -5.619803 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 20.980572 -4.315925 - A02C 5.527225 19.537479 -4.530684 - A03C 6.037509 18.212329 -4.568640 - A04S 7.763887 17.822476 -4.374495 - A05C 8.204440 19.066789 -3.186103 - A06C 7.690404 20.334421 -3.155545 - A07C 8.088167 21.260052 -2.158266 - A08N 8.415068 22.045977 -1.354524 - A09C 9.181118 18.666189 -2.243393 - A10N 10.030494 18.343114 -1.507075 - A11N 5.177090 17.235127 -4.778064 - A12S 3.653588 17.866476 -5.000220 - A13C 4.154616 19.519027 -4.736227 - A14C 3.264318 20.606264 -4.729194 - A15N 2.519451 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 - PAIRWISE POLARIZATION ENERGY -0.0000052238 - PAIRWISE DISPERSION ENERGY -0.0000119700 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000730222 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 24.360022 -1.747300 - A02C 2.612029 22.916929 -1.532541 - A03C 2.101745 21.591779 -1.494585 - A04S 0.375367 21.201926 -1.688730 - A05C -0.065186 22.446239 -2.877122 - A06C 0.448850 23.713871 -2.907680 - A07C 0.051087 24.639502 -3.904959 - A08N -0.275814 25.425427 -4.708701 - A09C -1.041864 22.045639 -3.819832 - A10N -1.891240 21.722564 -4.556150 - A11N 2.962164 20.614577 -1.285161 - A12S 4.485666 21.245926 -1.063005 - A13C 3.984638 22.898477 -1.326998 - A14C 4.874936 23.985714 -1.334031 - A15N 5.619803 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 19.572828 16.442375 - A02C -9.803332 21.015921 16.657134 - A03C -10.313616 22.341071 16.695090 - A04S -12.039994 22.730924 16.500945 - A05C -12.480547 21.486611 15.312553 - A06C -11.966511 20.218979 15.281995 - A07C -12.364274 19.293348 14.284716 - A08N -12.691175 18.507423 13.480974 - A09C -13.457225 21.887211 14.369843 - A10N -14.306601 22.210286 13.633525 - A11N -9.453197 23.318273 16.904514 - A12S -7.929695 22.686924 17.126670 - A13C -8.430723 21.034373 16.862677 - A14C -7.540425 19.947136 16.855644 - A15N -6.795558 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 16.193378 13.873750 - A02C -6.888136 17.636471 13.658991 - A03C -6.377852 18.961621 13.621035 - A04S -4.651474 19.351474 13.815180 - A05C -4.210921 18.107161 15.003572 - A06C -4.724957 16.839529 15.034130 - A07C -4.327194 15.913898 16.031409 - A08N -4.000293 15.127973 16.835151 - A09C -3.234243 18.507761 15.946282 - A10N -2.384867 18.830836 16.682600 - A11N -7.238271 19.938823 13.411611 - A12S -8.761773 19.307474 13.189455 - A13C -8.260745 17.654923 13.453448 - A14C -9.151043 16.567686 13.460481 - A15N -9.895910 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 20.980572 7.810525 - A02C 1.251118 19.537479 7.595766 - A03C 1.761402 18.212329 7.557810 - A04S 3.487780 17.822477 7.751955 - A05C 3.928333 19.066790 8.940347 - A06C 3.414296 20.334422 8.970905 - A07C 3.812058 21.260053 9.968184 - A08N 4.138959 22.045978 10.771926 - A09C 4.905010 18.666191 9.883058 - A10N 5.754386 18.343116 10.619376 - A11N 0.900984 17.235127 7.348386 - A12S -0.622518 17.866475 7.126230 - A13C -0.121491 19.519026 7.390223 - A14C -1.011790 20.606263 7.397255 - A15N -1.756657 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 24.360022 10.379150 - A02C -1.664079 22.916929 10.593909 - A03C -2.174363 21.591779 10.631865 - A04S -3.900741 21.201927 10.437720 - A05C -4.341294 22.446240 9.249328 - A06C -3.827257 23.713872 9.218770 - A07C -4.225019 24.639503 8.221491 - A08N -4.551920 25.425428 7.417749 - A09C -5.317971 22.045641 8.306617 - A10N -6.167347 21.722566 7.570299 - A11N -1.313945 20.614577 10.841289 - A12S 0.209557 21.245925 11.063445 - A13C -0.291470 22.898476 10.799452 - A14C 0.598829 23.985713 10.792420 - A15N 1.343696 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 - PAIRWISE POLARIZATION ENERGY -0.0010313923 - PAIRWISE DISPERSION ENERGY -0.0036105593 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487114 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 -0.703872 4.315925 - A02C 6.475175 0.739221 4.530684 - A03C 5.964891 2.064371 4.568640 - A04S 4.238513 2.454224 4.374495 - A05C 3.797960 1.209911 3.186103 - A06C 4.311996 -0.057721 3.155545 - A07C 3.914233 -0.983352 2.158266 - A08N 3.587332 -1.769277 1.354524 - A09C 2.821282 1.610511 2.243393 - A10N 1.971906 1.933586 1.507075 - A11N 6.825310 3.041573 4.778064 - A12S 8.348812 2.410224 5.000220 - A13C 7.847784 0.757673 4.736227 - A14C 8.738082 -0.329564 4.729194 - A15N 9.482949 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 -4.083322 1.747300 - A02C 9.390371 -2.640229 1.532541 - A03C 9.900655 -1.315079 1.494585 - A04S 11.627033 -0.925226 1.688730 - A05C 12.067586 -2.169539 2.877122 - A06C 11.553550 -3.437171 2.907680 - A07C 11.951313 -4.362802 3.904959 - A08N 12.278214 -5.148727 4.708701 - A09C 13.044264 -1.768939 3.819832 - A10N 13.893640 -1.445864 4.556150 - A11N 9.040236 -0.337877 1.285161 - A12S 7.516734 -0.969226 1.063005 - A13C 8.017762 -2.621777 1.326998 - A14C 7.127464 -3.709014 1.334031 - A15N 6.382597 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 0.703872 -4.315925 - A02C 17.529625 -0.739221 -4.530684 - A03C 18.039909 -2.064371 -4.568640 - A04S 19.766287 -2.454224 -4.374495 - A05C 20.206840 -1.209911 -3.186103 - A06C 19.692804 0.057721 -3.155545 - A07C 20.090567 0.983352 -2.158266 - A08N 20.417468 1.769277 -1.354524 - A09C 21.183518 -1.610511 -2.243393 - A10N 22.032894 -1.933586 -1.507075 - A11N 17.179490 -3.041573 -4.778064 - A12S 15.655988 -2.410224 -5.000220 - A13C 16.157016 -0.757673 -4.736227 - A14C 15.266718 0.329564 -4.729194 - A15N 14.521851 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 4.083322 -1.747300 - A02C 14.614429 2.640229 -1.532541 - A03C 14.104145 1.315079 -1.494585 - A04S 12.377767 0.925226 -1.688730 - A05C 11.937214 2.169539 -2.877122 - A06C 12.451250 3.437171 -2.907680 - A07C 12.053487 4.362802 -3.904959 - A08N 11.726586 5.148727 -4.708701 - A09C 10.960536 1.768939 -3.819832 - A10N 10.111160 1.445864 -4.556150 - A11N 14.964564 0.337877 -1.285161 - A12S 16.488066 0.969226 -1.063005 - A13C 15.987038 2.621777 -1.326998 - A14C 16.877336 3.709014 -1.334031 - A15N 17.622203 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 - PAIRWISE POLARIZATION ENERGY -0.0006619356 - PAIRWISE DISPERSION ENERGY -0.0102862817 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382180 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 -0.703872 16.442375 - A02C 2.199068 0.739221 16.657134 - A03C 1.688784 2.064371 16.695090 - A04S -0.037594 2.454224 16.500945 - A05C -0.478147 1.209911 15.312553 - A06C 0.035889 -0.057721 15.281995 - A07C -0.361874 -0.983352 14.284716 - A08N -0.688775 -1.769277 13.480974 - A09C -1.454825 1.610511 14.369843 - A10N -2.304201 1.933586 13.633525 - A11N 2.549203 3.041573 16.904514 - A12S 4.072705 2.410224 17.126670 - A13C 3.571677 0.757673 16.862677 - A14C 4.461975 -0.329564 16.855644 - A15N 5.206842 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 -4.083322 13.873750 - A02C 5.114264 -2.640229 13.658991 - A03C 5.624548 -1.315079 13.621035 - A04S 7.350926 -0.925226 13.815180 - A05C 7.791479 -2.169539 15.003572 - A06C 7.277443 -3.437171 15.034130 - A07C 7.675206 -4.362802 16.031409 - A08N 8.002107 -5.148727 16.835151 - A09C 8.768157 -1.768939 15.946282 - A10N 9.617533 -1.445864 16.682600 - A11N 4.764129 -0.337877 13.411611 - A12S 3.240627 -0.969226 13.189455 - A13C 3.741655 -2.621777 13.453448 - A14C 2.851357 -3.709014 13.460481 - A15N 2.106490 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 0.703872 7.810525 - A02C 13.253518 -0.739221 7.595766 - A03C 13.763802 -2.064371 7.557810 - A04S 15.490180 -2.454223 7.751955 - A05C 15.930733 -1.209910 8.940347 - A06C 15.416696 0.057722 8.970905 - A07C 15.814458 0.983353 9.968184 - A08N 16.141359 1.769278 10.771926 - A09C 16.907410 -1.610509 9.883058 - A10N 17.756786 -1.933584 10.619376 - A11N 12.903384 -3.041573 7.348386 - A12S 11.379882 -2.410225 7.126230 - A13C 11.880909 -0.757674 7.390223 - A14C 10.990610 0.329563 7.397255 - A15N 10.245743 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 4.083322 10.379150 - A02C 10.338321 2.640229 10.593909 - A03C 9.828037 1.315079 10.631865 - A04S 8.101659 0.925227 10.437720 - A05C 7.661106 2.169540 9.249328 - A06C 8.175143 3.437172 9.218770 - A07C 7.777381 4.362803 8.221491 - A08N 7.450480 5.148728 7.417749 - A09C 6.684429 1.768941 8.306617 - A10N 5.835053 1.445866 7.570299 - A11N 10.688455 0.337877 10.841289 - A12S 12.211957 0.969225 11.063445 - A13C 11.710930 2.621776 10.799452 - A14C 12.601229 3.709013 10.792420 - A15N 13.346096 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064008 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068512 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 6.055028 4.315925 - A02C 6.475175 7.498121 4.530684 - A03C 5.964891 8.823271 4.568640 - A04S 4.238513 9.213124 4.374495 - A05C 3.797960 7.968811 3.186103 - A06C 4.311996 6.701179 3.155545 - A07C 3.914233 5.775548 2.158266 - A08N 3.587332 4.989623 1.354524 - A09C 2.821282 8.369411 2.243393 - A10N 1.971906 8.692486 1.507075 - A11N 6.825310 9.800473 4.778064 - A12S 8.348812 9.169124 5.000220 - A13C 7.847784 7.516573 4.736227 - A14C 8.738082 6.429336 4.729194 - A15N 9.482949 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 2.675578 1.747300 - A02C 9.390371 4.118671 1.532541 - A03C 9.900655 5.443821 1.494585 - A04S 11.627033 5.833674 1.688730 - A05C 12.067586 4.589361 2.877122 - A06C 11.553550 3.321729 2.907680 - A07C 11.951313 2.396098 3.904959 - A08N 12.278214 1.610173 4.708701 - A09C 13.044264 4.989961 3.819832 - A10N 13.893640 5.313036 4.556150 - A11N 9.040236 6.421023 1.285161 - A12S 7.516734 5.789674 1.063005 - A13C 8.017762 4.137123 1.326998 - A14C 7.127464 3.049886 1.334031 - A15N 6.382597 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 7.462772 -4.315925 - A02C 17.529625 6.019679 -4.530684 - A03C 18.039909 4.694529 -4.568640 - A04S 19.766287 4.304676 -4.374495 - A05C 20.206840 5.548989 -3.186103 - A06C 19.692804 6.816621 -3.155545 - A07C 20.090567 7.742252 -2.158266 - A08N 20.417468 8.528177 -1.354524 - A09C 21.183518 5.148389 -2.243393 - A10N 22.032894 4.825314 -1.507075 - A11N 17.179490 3.717327 -4.778064 - A12S 15.655988 4.348676 -5.000220 - A13C 16.157016 6.001227 -4.736227 - A14C 15.266718 7.088464 -4.729194 - A15N 14.521851 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 10.842222 -1.747300 - A02C 14.614429 9.399129 -1.532541 - A03C 14.104145 8.073979 -1.494585 - A04S 12.377767 7.684126 -1.688730 - A05C 11.937214 8.928439 -2.877122 - A06C 12.451250 10.196071 -2.907680 - A07C 12.053487 11.121702 -3.904959 - A08N 11.726586 11.907627 -4.708701 - A09C 10.960536 8.527839 -3.819832 - A10N 10.111160 8.204764 -4.556150 - A11N 14.964564 7.096777 -1.285161 - A12S 16.488066 7.728126 -1.063005 - A13C 15.987038 9.380677 -1.326998 - A14C 16.877336 10.467914 -1.334031 - A15N 17.622203 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 6.055028 16.442375 - A02C 2.199068 7.498121 16.657134 - A03C 1.688784 8.823271 16.695090 - A04S -0.037594 9.213124 16.500945 - A05C -0.478147 7.968811 15.312553 - A06C 0.035889 6.701179 15.281995 - A07C -0.361874 5.775548 14.284716 - A08N -0.688775 4.989623 13.480974 - A09C -1.454825 8.369411 14.369843 - A10N -2.304201 8.692486 13.633525 - A11N 2.549203 9.800473 16.904514 - A12S 4.072705 9.169124 17.126670 - A13C 3.571677 7.516573 16.862677 - A14C 4.461975 6.429336 16.855644 - A15N 5.206842 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 2.675578 13.873750 - A02C 5.114264 4.118671 13.658991 - A03C 5.624548 5.443821 13.621035 - A04S 7.350926 5.833674 13.815180 - A05C 7.791479 4.589361 15.003572 - A06C 7.277443 3.321729 15.034130 - A07C 7.675206 2.396098 16.031409 - A08N 8.002107 1.610173 16.835151 - A09C 8.768157 4.989961 15.946282 - A10N 9.617533 5.313036 16.682600 - A11N 4.764129 6.421023 13.411611 - A12S 3.240627 5.789674 13.189455 - A13C 3.741655 4.137123 13.453448 - A14C 2.851357 3.049886 13.460481 - A15N 2.106490 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 7.462772 7.810525 - A02C 13.253518 6.019679 7.595766 - A03C 13.763802 4.694529 7.557810 - A04S 15.490180 4.304677 7.751955 - A05C 15.930733 5.548990 8.940347 - A06C 15.416696 6.816622 8.970905 - A07C 15.814458 7.742253 9.968184 - A08N 16.141359 8.528178 10.771926 - A09C 16.907410 5.148391 9.883058 - A10N 17.756786 4.825316 10.619376 - A11N 12.903384 3.717327 7.348386 - A12S 11.379882 4.348675 7.126230 - A13C 11.880909 6.001226 7.390223 - A14C 10.990610 7.088463 7.397255 - A15N 10.245743 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 10.842222 10.379150 - A02C 10.338321 9.399129 10.593909 - A03C 9.828037 8.073979 10.631865 - A04S 8.101659 7.684127 10.437720 - A05C 7.661106 8.928440 9.249328 - A06C 8.175143 10.196072 9.218770 - A07C 7.777381 11.121703 8.221491 - A08N 7.450480 11.907628 7.417749 - A09C 6.684429 8.527841 8.306617 - A10N 5.835053 8.204766 7.570299 - A11N 10.688455 7.096777 10.841289 - A12S 12.211957 7.728125 11.063445 - A13C 11.710930 9.380676 10.799452 - A14C 12.601229 10.467913 10.792420 - A15N 13.346096 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 12.813928 4.315925 - A02C 6.475175 14.257021 4.530684 - A03C 5.964891 15.582171 4.568640 - A04S 4.238513 15.972024 4.374495 - A05C 3.797960 14.727711 3.186103 - A06C 4.311996 13.460079 3.155545 - A07C 3.914233 12.534448 2.158266 - A08N 3.587332 11.748523 1.354524 - A09C 2.821282 15.128311 2.243393 - A10N 1.971906 15.451386 1.507075 - A11N 6.825310 16.559373 4.778064 - A12S 8.348812 15.928024 5.000220 - A13C 7.847784 14.275473 4.736227 - A14C 8.738082 13.188236 4.729194 - A15N 9.482949 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 9.434478 1.747300 - A02C 9.390371 10.877571 1.532541 - A03C 9.900655 12.202721 1.494585 - A04S 11.627033 12.592574 1.688730 - A05C 12.067586 11.348261 2.877122 - A06C 11.553550 10.080629 2.907680 - A07C 11.951313 9.154998 3.904959 - A08N 12.278214 8.369073 4.708701 - A09C 13.044264 11.748861 3.819832 - A10N 13.893640 12.071936 4.556150 - A11N 9.040236 13.179923 1.285161 - A12S 7.516734 12.548574 1.063005 - A13C 8.017762 10.896023 1.326998 - A14C 7.127464 9.808786 1.334031 - A15N 6.382597 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 14.221672 -4.315925 - A02C 17.529625 12.778579 -4.530684 - A03C 18.039909 11.453429 -4.568640 - A04S 19.766287 11.063576 -4.374495 - A05C 20.206840 12.307889 -3.186103 - A06C 19.692804 13.575521 -3.155545 - A07C 20.090567 14.501152 -2.158266 - A08N 20.417468 15.287077 -1.354524 - A09C 21.183518 11.907289 -2.243393 - A10N 22.032894 11.584214 -1.507075 - A11N 17.179490 10.476227 -4.778064 - A12S 15.655988 11.107576 -5.000220 - A13C 16.157016 12.760127 -4.736227 - A14C 15.266718 13.847364 -4.729194 - A15N 14.521851 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 17.601122 -1.747300 - A02C 14.614429 16.158029 -1.532541 - A03C 14.104145 14.832879 -1.494585 - A04S 12.377767 14.443026 -1.688730 - A05C 11.937214 15.687339 -2.877122 - A06C 12.451250 16.954971 -2.907680 - A07C 12.053487 17.880602 -3.904959 - A08N 11.726586 18.666527 -4.708701 - A09C 10.960536 15.286739 -3.819832 - A10N 10.111160 14.963664 -4.556150 - A11N 14.964564 13.855677 -1.285161 - A12S 16.488066 14.487026 -1.063005 - A13C 15.987038 16.139577 -1.326998 - A14C 16.877336 17.226814 -1.334031 - A15N 17.622203 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 12.813928 16.442375 - A02C 2.199068 14.257021 16.657134 - A03C 1.688784 15.582171 16.695090 - A04S -0.037594 15.972024 16.500945 - A05C -0.478147 14.727711 15.312553 - A06C 0.035889 13.460079 15.281995 - A07C -0.361874 12.534448 14.284716 - A08N -0.688775 11.748523 13.480974 - A09C -1.454825 15.128311 14.369843 - A10N -2.304201 15.451386 13.633525 - A11N 2.549203 16.559373 16.904514 - A12S 4.072705 15.928024 17.126670 - A13C 3.571677 14.275473 16.862677 - A14C 4.461975 13.188236 16.855644 - A15N 5.206842 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 9.434478 13.873750 - A02C 5.114264 10.877571 13.658991 - A03C 5.624548 12.202721 13.621035 - A04S 7.350926 12.592574 13.815180 - A05C 7.791479 11.348261 15.003572 - A06C 7.277443 10.080629 15.034130 - A07C 7.675206 9.154998 16.031409 - A08N 8.002107 8.369073 16.835151 - A09C 8.768157 11.748861 15.946282 - A10N 9.617533 12.071936 16.682600 - A11N 4.764129 13.179923 13.411611 - A12S 3.240627 12.548574 13.189455 - A13C 3.741655 10.896023 13.453448 - A14C 2.851357 9.808786 13.460481 - A15N 2.106490 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 14.221672 7.810525 - A02C 13.253518 12.778579 7.595766 - A03C 13.763802 11.453429 7.557810 - A04S 15.490180 11.063577 7.751955 - A05C 15.930733 12.307890 8.940347 - A06C 15.416696 13.575522 8.970905 - A07C 15.814458 14.501153 9.968184 - A08N 16.141359 15.287078 10.771926 - A09C 16.907410 11.907291 9.883058 - A10N 17.756786 11.584216 10.619376 - A11N 12.903384 10.476227 7.348386 - A12S 11.379882 11.107575 7.126230 - A13C 11.880909 12.760126 7.390223 - A14C 10.990610 13.847363 7.397255 - A15N 10.245743 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 17.601122 10.379150 - A02C 10.338321 16.158029 10.593909 - A03C 9.828037 14.832879 10.631865 - A04S 8.101659 14.443027 10.437720 - A05C 7.661106 15.687340 9.249328 - A06C 8.175143 16.954972 9.218770 - A07C 7.777381 17.880603 8.221491 - A08N 7.450480 18.666528 7.417749 - A09C 6.684429 15.286741 8.306617 - A10N 5.835053 14.963666 7.570299 - A11N 10.688455 13.855677 10.841289 - A12S 12.211957 14.487025 11.063445 - A13C 11.710930 16.139576 10.799452 - A14C 12.601229 17.226813 10.792420 - A15N 13.346096 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 19.572828 4.315925 - A02C 6.475175 21.015921 4.530684 - A03C 5.964891 22.341071 4.568640 - A04S 4.238513 22.730924 4.374495 - A05C 3.797960 21.486611 3.186103 - A06C 4.311996 20.218979 3.155545 - A07C 3.914233 19.293348 2.158266 - A08N 3.587332 18.507423 1.354524 - A09C 2.821282 21.887211 2.243393 - A10N 1.971906 22.210286 1.507075 - A11N 6.825310 23.318273 4.778064 - A12S 8.348812 22.686924 5.000220 - A13C 7.847784 21.034373 4.736227 - A14C 8.738082 19.947136 4.729194 - A15N 9.482949 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 16.193378 1.747300 - A02C 9.390371 17.636471 1.532541 - A03C 9.900655 18.961621 1.494585 - A04S 11.627033 19.351474 1.688730 - A05C 12.067586 18.107161 2.877122 - A06C 11.553550 16.839529 2.907680 - A07C 11.951313 15.913898 3.904959 - A08N 12.278214 15.127973 4.708701 - A09C 13.044264 18.507761 3.819832 - A10N 13.893640 18.830836 4.556150 - A11N 9.040236 19.938823 1.285161 - A12S 7.516734 19.307474 1.063005 - A13C 8.017762 17.654923 1.326998 - A14C 7.127464 16.567686 1.334031 - A15N 6.382597 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 20.980572 -4.315925 - A02C 17.529625 19.537479 -4.530684 - A03C 18.039909 18.212329 -4.568640 - A04S 19.766287 17.822476 -4.374495 - A05C 20.206840 19.066789 -3.186103 - A06C 19.692804 20.334421 -3.155545 - A07C 20.090567 21.260052 -2.158266 - A08N 20.417468 22.045977 -1.354524 - A09C 21.183518 18.666189 -2.243393 - A10N 22.032894 18.343114 -1.507075 - A11N 17.179490 17.235127 -4.778064 - A12S 15.655988 17.866476 -5.000220 - A13C 16.157016 19.519027 -4.736227 - A14C 15.266718 20.606264 -4.729194 - A15N 14.521851 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 24.360022 -1.747300 - A02C 14.614429 22.916929 -1.532541 - A03C 14.104145 21.591779 -1.494585 - A04S 12.377767 21.201926 -1.688730 - A05C 11.937214 22.446239 -2.877122 - A06C 12.451250 23.713871 -2.907680 - A07C 12.053487 24.639502 -3.904959 - A08N 11.726586 25.425427 -4.708701 - A09C 10.960536 22.045639 -3.819832 - A10N 10.111160 21.722564 -4.556150 - A11N 14.964564 20.614577 -1.285161 - A12S 16.488066 21.245926 -1.063005 - A13C 15.987038 22.898477 -1.326998 - A14C 16.877336 23.985714 -1.334031 - A15N 17.622203 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 - PAIRWISE POLARIZATION ENERGY -0.0010314033 - PAIRWISE DISPERSION ENERGY -0.0036105715 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487565 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 19.572828 16.442375 - A02C 2.199068 21.015921 16.657134 - A03C 1.688784 22.341071 16.695090 - A04S -0.037594 22.730924 16.500945 - A05C -0.478147 21.486611 15.312553 - A06C 0.035889 20.218979 15.281995 - A07C -0.361874 19.293348 14.284716 - A08N -0.688775 18.507423 13.480974 - A09C -1.454825 21.887211 14.369843 - A10N -2.304201 22.210286 13.633525 - A11N 2.549203 23.318273 16.904514 - A12S 4.072705 22.686924 17.126670 - A13C 3.571677 21.034373 16.862677 - A14C 4.461975 19.947136 16.855644 - A15N 5.206842 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 16.193378 13.873750 - A02C 5.114264 17.636471 13.658991 - A03C 5.624548 18.961621 13.621035 - A04S 7.350926 19.351474 13.815180 - A05C 7.791479 18.107161 15.003572 - A06C 7.277443 16.839529 15.034130 - A07C 7.675206 15.913898 16.031409 - A08N 8.002107 15.127973 16.835151 - A09C 8.768157 18.507761 15.946282 - A10N 9.617533 18.830836 16.682600 - A11N 4.764129 19.938823 13.411611 - A12S 3.240627 19.307474 13.189455 - A13C 3.741655 17.654923 13.453448 - A14C 2.851357 16.567686 13.460481 - A15N 2.106490 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 20.980572 7.810525 - A02C 13.253518 19.537479 7.595766 - A03C 13.763802 18.212329 7.557810 - A04S 15.490180 17.822477 7.751955 - A05C 15.930733 19.066790 8.940347 - A06C 15.416696 20.334422 8.970905 - A07C 15.814458 21.260053 9.968184 - A08N 16.141359 22.045978 10.771926 - A09C 16.907410 18.666191 9.883058 - A10N 17.756786 18.343116 10.619376 - A11N 12.903384 17.235127 7.348386 - A12S 11.379882 17.866475 7.126230 - A13C 11.880909 19.519026 7.390223 - A14C 10.990610 20.606263 7.397255 - A15N 10.245743 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 24.360022 10.379150 - A02C 10.338321 22.916929 10.593909 - A03C 9.828037 21.591779 10.631865 - A04S 8.101659 21.201927 10.437720 - A05C 7.661106 22.446240 9.249328 - A06C 8.175143 23.713872 9.218770 - A07C 7.777381 24.639503 8.221491 - A08N 7.450480 25.425428 7.417749 - A09C 6.684429 22.045641 8.306617 - A10N 5.835053 21.722566 7.570299 - A11N 10.688455 20.614577 10.841289 - A12S 12.211957 21.245925 11.063445 - A13C 11.710930 22.898476 10.799452 - A14C 12.601229 23.985713 10.792420 - A15N 13.346096 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0314930783 - LATTICE POLARIZATION ENERGY -0.0042380789 - LATTICE DISPERSION ENERGY -0.0468152806 - LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0771695994 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu Jun 16 15:17:14 2022 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2pw.out.x b/tests/symm_2pw.out.x deleted file mode 100644 index bbeaeb9d..00000000 --- a/tests/symm_2pw.out.x +++ /dev/null @@ -1,4874 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:57 2025 - -SIMULATION SETTINGS - -run_type sp -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 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21.591779 -1.494585 -A04S 12.377767 21.201926 -1.688730 -A05C 11.937214 22.446239 -2.877122 -A06C 12.451250 23.713871 -2.907680 -A07C 12.053487 24.639502 -3.904959 -A08N 11.726586 25.425427 -4.708701 -A09C 10.960536 22.045639 -3.819832 -A10N 10.111160 21.722564 -4.556150 -A11N 14.964564 20.614577 -1.285161 -A12S 16.488066 21.245926 -1.063005 -A13C 15.987038 22.898477 -1.326998 -A14C 16.877336 23.985714 -1.334031 -A15N 17.622203 24.886743 -1.365681 -A01S 1.217266 19.572828 16.442375 -A02C 2.199068 21.015921 16.657134 -A03C 1.688784 22.341071 16.695090 -A04S -0.037594 22.730924 16.500945 -A05C -0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - IND DIPOLES NORM: 0.022844 - IND DIPOLES NORM: 0.004631 - IND DIPOLES NORM: 0.001148 - IND DIPOLES NORM: 0.000319 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 -4.083322 1.747300 - A02C -2.612029 -2.640229 1.532541 - A03C -2.101745 -1.315079 1.494585 - A04S -0.375367 -0.925226 1.688730 - A05C 0.065186 -2.169539 2.877122 - A06C -0.448850 -3.437171 2.907680 - A07C -0.051087 -4.362802 3.904959 - A08N 0.275814 -5.148727 4.708701 - A09C 1.041864 -1.768939 3.819832 - A10N 1.891240 -1.445864 4.556150 - A11N -2.962164 -0.337877 1.285161 - A12S -4.485666 -0.969226 1.063005 - A13C -3.984638 -2.621777 1.326998 - A14C -4.874936 -3.709014 1.334031 - A15N -5.619803 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 0.703872 -4.315925 - A02C 5.527225 -0.739221 -4.530684 - A03C 6.037509 -2.064371 -4.568640 - A04S 7.763887 -2.454224 -4.374495 - A05C 8.204440 -1.209911 -3.186103 - A06C 7.690404 0.057721 -3.155545 - A07C 8.088167 0.983352 -2.158266 - A08N 8.415068 1.769277 -1.354524 - A09C 9.181118 -1.610511 -2.243393 - A10N 10.030494 -1.933586 -1.507075 - A11N 5.177090 -3.041573 -4.778064 - A12S 3.653588 -2.410224 -5.000220 - A13C 4.154616 -0.757673 -4.736227 - A14C 3.264318 0.329564 -4.729194 - A15N 2.519451 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 - PAIRWISE POLARIZATION ENERGY -0.0000179945 - PAIRWISE DISPERSION ENERGY -0.0000258013 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0001957633 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 4.083322 -1.747300 - A02C 2.612029 2.640229 -1.532541 - A03C 2.101745 1.315079 -1.494585 - A04S 0.375367 0.925226 -1.688730 - A05C -0.065186 2.169539 -2.877122 - A06C 0.448850 3.437171 -2.907680 - A07C 0.051087 4.362802 -3.904959 - A08N -0.275814 5.148727 -4.708701 - A09C -1.041864 1.768939 -3.819832 - A10N -1.891240 1.445864 -4.556150 - A11N 2.962164 0.337877 -1.285161 - A12S 4.485666 0.969226 -1.063005 - A13C 3.984638 2.621777 -1.326998 - A14C 4.874936 3.709014 -1.334031 - A15N 5.619803 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064007 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068511 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 -0.703872 16.442375 - A02C -9.803332 0.739221 16.657134 - A03C -10.313616 2.064371 16.695090 - A04S -12.039994 2.454224 16.500945 - A05C -12.480547 1.209911 15.312553 - A06C -11.966511 -0.057721 15.281995 - A07C -12.364274 -0.983352 14.284716 - A08N -12.691175 -1.769277 13.480974 - A09C -13.457225 1.610511 14.369843 - A10N -14.306601 1.933586 13.633525 - A11N -9.453197 3.041573 16.904514 - A12S -7.929695 2.410224 17.126670 - A13C -8.430723 0.757673 16.862677 - A14C -7.540425 -0.329564 16.855644 - A15N -6.795558 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 -4.083322 13.873750 - A02C -6.888136 -2.640229 13.658991 - A03C -6.377852 -1.315079 13.621035 - A04S -4.651474 -0.925226 13.815180 - A05C -4.210921 -2.169539 15.003572 - A06C -4.724957 -3.437171 15.034130 - A07C -4.327194 -4.362802 16.031409 - A08N -4.000293 -5.148727 16.835151 - A09C -3.234243 -1.768939 15.946282 - A10N -2.384867 -1.445864 16.682600 - A11N -7.238271 -0.337877 13.411611 - A12S -8.761773 -0.969226 13.189455 - A13C -8.260745 -2.621777 13.453448 - A14C -9.151043 -3.709014 13.460481 - A15N -9.895910 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 0.703872 7.810525 - A02C 1.251118 -0.739221 7.595766 - A03C 1.761402 -2.064371 7.557810 - A04S 3.487780 -2.454223 7.751955 - A05C 3.928333 -1.209910 8.940347 - A06C 3.414296 0.057722 8.970905 - A07C 3.812058 0.983353 9.968184 - A08N 4.138959 1.769278 10.771926 - A09C 4.905010 -1.610509 9.883058 - A10N 5.754386 -1.933584 10.619376 - A11N 0.900984 -3.041573 7.348386 - A12S -0.622518 -2.410225 7.126230 - A13C -0.121491 -0.757674 7.390223 - A14C -1.011790 0.329563 7.397255 - A15N -1.756657 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 4.083322 10.379150 - A02C -1.664079 2.640229 10.593909 - A03C -2.174363 1.315079 10.631865 - A04S -3.900741 0.925227 10.437720 - A05C -4.341294 2.169540 9.249328 - A06C -3.827257 3.437172 9.218770 - A07C -4.225019 4.362803 8.221491 - A08N -4.551920 5.148728 7.417749 - A09C -5.317971 1.768941 8.306617 - A10N -6.167347 1.445866 7.570299 - A11N -1.313945 0.337877 10.841289 - A12S 0.209557 0.969225 11.063445 - A13C -0.291470 2.621776 10.799452 - A14C 0.598829 3.709013 10.792420 - A15N 1.343696 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 - PAIRWISE POLARIZATION ENERGY -0.0006619368 - PAIRWISE DISPERSION ENERGY -0.0102862849 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382206 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 6.055028 4.315925 - A02C -5.527225 7.498121 4.530684 - A03C -6.037509 8.823271 4.568640 - A04S -7.763887 9.213124 4.374495 - A05C -8.204440 7.968811 3.186103 - A06C -7.690404 6.701179 3.155545 - A07C -8.088167 5.775548 2.158266 - A08N -8.415068 4.989623 1.354524 - A09C -9.181118 8.369411 2.243393 - A10N -10.030494 8.692486 1.507075 - A11N -5.177090 9.800473 4.778064 - A12S -3.653588 9.169124 5.000220 - A13C -4.154616 7.516573 4.736227 - A14C -3.264318 6.429336 4.729194 - A15N -2.519451 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 2.675578 1.747300 - A02C -2.612029 4.118671 1.532541 - A03C -2.101745 5.443821 1.494585 - A04S -0.375367 5.833674 1.688730 - A05C 0.065186 4.589361 2.877122 - A06C -0.448850 3.321729 2.907680 - A07C -0.051087 2.396098 3.904959 - A08N 0.275814 1.610173 4.708701 - A09C 1.041864 4.989961 3.819832 - A10N 1.891240 5.313036 4.556150 - A11N -2.962164 6.421023 1.285161 - A12S -4.485666 5.789674 1.063005 - A13C -3.984638 4.137123 1.326998 - A14C -4.874936 3.049886 1.334031 - A15N -5.619803 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 7.462772 -4.315925 - A02C 5.527225 6.019679 -4.530684 - A03C 6.037509 4.694529 -4.568640 - A04S 7.763887 4.304676 -4.374495 - A05C 8.204440 5.548989 -3.186103 - A06C 7.690404 6.816621 -3.155545 - A07C 8.088167 7.742252 -2.158266 - A08N 8.415068 8.528177 -1.354524 - A09C 9.181118 5.148389 -2.243393 - A10N 10.030494 4.825314 -1.507075 - A11N 5.177090 3.717327 -4.778064 - A12S 3.653588 4.348676 -5.000220 - A13C 4.154616 6.001227 -4.736227 - A14C 3.264318 7.088464 -4.729194 - A15N 2.519451 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 - PAIRWISE POLARIZATION ENERGY -0.0000012778 - PAIRWISE DISPERSION ENERGY -0.0000182021 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000439388 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 10.842222 -1.747300 - A02C 2.612029 9.399129 -1.532541 - A03C 2.101745 8.073979 -1.494585 - A04S 0.375367 7.684126 -1.688730 - A05C -0.065186 8.928439 -2.877122 - A06C 0.448850 10.196071 -2.907680 - A07C 0.051087 11.121702 -3.904959 - A08N -0.275814 11.907627 -4.708701 - A09C -1.041864 8.527839 -3.819832 - A10N -1.891240 8.204764 -4.556150 - A11N 2.962164 7.096777 -1.285161 - A12S 4.485666 7.728126 -1.063005 - A13C 3.984638 9.380677 -1.326998 - A14C 4.874936 10.467914 -1.334031 - A15N 5.619803 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 6.055028 16.442375 - A02C -9.803332 7.498121 16.657134 - A03C -10.313616 8.823271 16.695090 - A04S -12.039994 9.213124 16.500945 - A05C -12.480547 7.968811 15.312553 - A06C -11.966511 6.701179 15.281995 - A07C -12.364274 5.775548 14.284716 - A08N -12.691175 4.989623 13.480974 - A09C -13.457225 8.369411 14.369843 - A10N -14.306601 8.692486 13.633525 - A11N -9.453197 9.800473 16.904514 - A12S -7.929695 9.169124 17.126670 - A13C -8.430723 7.516573 16.862677 - A14C -7.540425 6.429336 16.855644 - A15N -6.795558 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 2.675578 13.873750 - A02C -6.888136 4.118671 13.658991 - A03C -6.377852 5.443821 13.621035 - A04S -4.651474 5.833674 13.815180 - A05C -4.210921 4.589361 15.003572 - A06C -4.724957 3.321729 15.034130 - A07C -4.327194 2.396098 16.031409 - A08N -4.000293 1.610173 16.835151 - A09C -3.234243 4.989961 15.946282 - A10N -2.384867 5.313036 16.682600 - A11N -7.238271 6.421023 13.411611 - A12S -8.761773 5.789674 13.189455 - A13C -8.260745 4.137123 13.453448 - A14C -9.151043 3.049886 13.460481 - A15N -9.895910 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 7.462772 7.810525 - A02C 1.251118 6.019679 7.595766 - A03C 1.761402 4.694529 7.557810 - A04S 3.487780 4.304677 7.751955 - A05C 3.928333 5.548990 8.940347 - A06C 3.414296 6.816622 8.970905 - A07C 3.812058 7.742253 9.968184 - A08N 4.138959 8.528178 10.771926 - A09C 4.905010 5.148391 9.883058 - A10N 5.754386 4.825316 10.619376 - A11N 0.900984 3.717327 7.348386 - A12S -0.622518 4.348675 7.126230 - A13C -0.121491 6.001226 7.390223 - A14C -1.011790 7.088463 7.397255 - A15N -1.756657 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 10.842222 10.379150 - A02C -1.664079 9.399129 10.593909 - A03C -2.174363 8.073979 10.631865 - A04S -3.900741 7.684127 10.437720 - A05C -4.341294 8.928440 9.249328 - A06C -3.827257 10.196072 9.218770 - A07C -4.225019 11.121703 8.221491 - A08N -4.551920 11.907628 7.417749 - A09C -5.317971 8.527841 8.306617 - A10N -6.167347 8.204766 7.570299 - A11N -1.313945 7.096777 10.841289 - A12S 0.209557 7.728125 11.063445 - A13C -0.291470 9.380676 10.799452 - A14C 0.598829 10.467913 10.792420 - A15N 1.343696 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 12.813928 4.315925 - A02C -5.527225 14.257021 4.530684 - A03C -6.037509 15.582171 4.568640 - A04S -7.763887 15.972024 4.374495 - A05C -8.204440 14.727711 3.186103 - A06C -7.690404 13.460079 3.155545 - A07C -8.088167 12.534448 2.158266 - A08N -8.415068 11.748523 1.354524 - A09C -9.181118 15.128311 2.243393 - A10N -10.030494 15.451386 1.507075 - A11N -5.177090 16.559373 4.778064 - A12S -3.653588 15.928024 5.000220 - A13C -4.154616 14.275473 4.736227 - A14C -3.264318 13.188236 4.729194 - A15N -2.519451 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 9.434478 1.747300 - A02C -2.612029 10.877571 1.532541 - A03C -2.101745 12.202721 1.494585 - A04S -0.375367 12.592574 1.688730 - A05C 0.065186 11.348261 2.877122 - A06C -0.448850 10.080629 2.907680 - A07C -0.051087 9.154998 3.904959 - A08N 0.275814 8.369073 4.708701 - A09C 1.041864 11.748861 3.819832 - A10N 1.891240 12.071936 4.556150 - A11N -2.962164 13.179923 1.285161 - A12S -4.485666 12.548574 1.063005 - A13C -3.984638 10.896023 1.326998 - A14C -4.874936 9.808786 1.334031 - A15N -5.619803 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 14.221672 -4.315925 - A02C 5.527225 12.778579 -4.530684 - A03C 6.037509 11.453429 -4.568640 - A04S 7.763887 11.063576 -4.374495 - A05C 8.204440 12.307889 -3.186103 - A06C 7.690404 13.575521 -3.155545 - A07C 8.088167 14.501152 -2.158266 - A08N 8.415068 15.287077 -1.354524 - A09C 9.181118 11.907289 -2.243393 - A10N 10.030494 11.584214 -1.507075 - A11N 5.177090 10.476227 -4.778064 - A12S 3.653588 11.107576 -5.000220 - A13C 4.154616 12.760127 -4.736227 - A14C 3.264318 13.847364 -4.729194 - A15N 2.519451 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 17.601122 -1.747300 - A02C 2.612029 16.158029 -1.532541 - A03C 2.101745 14.832879 -1.494585 - A04S 0.375367 14.443026 -1.688730 - A05C -0.065186 15.687339 -2.877122 - A06C 0.448850 16.954971 -2.907680 - A07C 0.051087 17.880602 -3.904959 - A08N -0.275814 18.666527 -4.708701 - A09C -1.041864 15.286739 -3.819832 - A10N -1.891240 14.963664 -4.556150 - A11N 2.962164 13.855677 -1.285161 - A12S 4.485666 14.487026 -1.063005 - A13C 3.984638 16.139577 -1.326998 - A14C 4.874936 17.226814 -1.334031 - A15N 5.619803 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 12.813928 16.442375 - A02C -9.803332 14.257021 16.657134 - A03C -10.313616 15.582171 16.695090 - A04S -12.039994 15.972024 16.500945 - A05C -12.480547 14.727711 15.312553 - A06C -11.966511 13.460079 15.281995 - A07C -12.364274 12.534448 14.284716 - A08N -12.691175 11.748523 13.480974 - A09C -13.457225 15.128311 14.369843 - A10N -14.306601 15.451386 13.633525 - A11N -9.453197 16.559373 16.904514 - A12S -7.929695 15.928024 17.126670 - A13C -8.430723 14.275473 16.862677 - A14C -7.540425 13.188236 16.855644 - A15N -6.795558 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 9.434478 13.873750 - A02C -6.888136 10.877571 13.658991 - A03C -6.377852 12.202721 13.621035 - A04S -4.651474 12.592574 13.815180 - A05C -4.210921 11.348261 15.003572 - A06C -4.724957 10.080629 15.034130 - A07C -4.327194 9.154998 16.031409 - A08N -4.000293 8.369073 16.835151 - A09C -3.234243 11.748861 15.946282 - A10N -2.384867 12.071936 16.682600 - A11N -7.238271 13.179923 13.411611 - A12S -8.761773 12.548574 13.189455 - A13C -8.260745 10.896023 13.453448 - A14C -9.151043 9.808786 13.460481 - A15N -9.895910 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 14.221672 7.810525 - A02C 1.251118 12.778579 7.595766 - A03C 1.761402 11.453429 7.557810 - A04S 3.487780 11.063577 7.751955 - A05C 3.928333 12.307890 8.940347 - A06C 3.414296 13.575522 8.970905 - A07C 3.812058 14.501153 9.968184 - A08N 4.138959 15.287078 10.771926 - A09C 4.905010 11.907291 9.883058 - A10N 5.754386 11.584216 10.619376 - A11N 0.900984 10.476227 7.348386 - A12S -0.622518 11.107575 7.126230 - A13C -0.121491 12.760126 7.390223 - A14C -1.011790 13.847363 7.397255 - A15N -1.756657 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 17.601122 10.379150 - A02C -1.664079 16.158029 10.593909 - A03C -2.174363 14.832879 10.631865 - A04S -3.900741 14.443027 10.437720 - A05C -4.341294 15.687340 9.249328 - A06C -3.827257 16.954972 9.218770 - A07C -4.225019 17.880603 8.221491 - A08N -4.551920 18.666528 7.417749 - A09C -5.317971 15.286741 8.306617 - A10N -6.167347 14.963666 7.570299 - A11N -1.313945 13.855677 10.841289 - A12S 0.209557 14.487025 11.063445 - A13C -0.291470 16.139576 10.799452 - A14C 0.598829 17.226813 10.792420 - A15N 1.343696 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 19.572828 4.315925 - A02C -5.527225 21.015921 4.530684 - A03C -6.037509 22.341071 4.568640 - A04S -7.763887 22.730924 4.374495 - A05C -8.204440 21.486611 3.186103 - A06C -7.690404 20.218979 3.155545 - A07C -8.088167 19.293348 2.158266 - A08N -8.415068 18.507423 1.354524 - A09C -9.181118 21.887211 2.243393 - A10N -10.030494 22.210286 1.507075 - A11N -5.177090 23.318273 4.778064 - A12S -3.653588 22.686924 5.000220 - A13C -4.154616 21.034373 4.736227 - A14C -3.264318 19.947136 4.729194 - A15N -2.519451 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 16.193378 1.747300 - A02C -2.612029 17.636471 1.532541 - A03C -2.101745 18.961621 1.494585 - A04S -0.375367 19.351474 1.688730 - A05C 0.065186 18.107161 2.877122 - A06C -0.448850 16.839529 2.907680 - A07C -0.051087 15.913898 3.904959 - A08N 0.275814 15.127973 4.708701 - A09C 1.041864 18.507761 3.819832 - A10N 1.891240 18.830836 4.556150 - A11N -2.962164 19.938823 1.285161 - A12S -4.485666 19.307474 1.063005 - A13C -3.984638 17.654923 1.326998 - A14C -4.874936 16.567686 1.334031 - A15N -5.619803 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 20.980572 -4.315925 - A02C 5.527225 19.537479 -4.530684 - A03C 6.037509 18.212329 -4.568640 - A04S 7.763887 17.822476 -4.374495 - A05C 8.204440 19.066789 -3.186103 - A06C 7.690404 20.334421 -3.155545 - A07C 8.088167 21.260052 -2.158266 - A08N 8.415068 22.045977 -1.354524 - A09C 9.181118 18.666189 -2.243393 - A10N 10.030494 18.343114 -1.507075 - A11N 5.177090 17.235127 -4.778064 - A12S 3.653588 17.866476 -5.000220 - A13C 4.154616 19.519027 -4.736227 - A14C 3.264318 20.606264 -4.729194 - A15N 2.519451 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 - PAIRWISE POLARIZATION ENERGY -0.0000052238 - PAIRWISE DISPERSION ENERGY -0.0000119700 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000730222 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 24.360022 -1.747300 - A02C 2.612029 22.916929 -1.532541 - A03C 2.101745 21.591779 -1.494585 - A04S 0.375367 21.201926 -1.688730 - A05C -0.065186 22.446239 -2.877122 - A06C 0.448850 23.713871 -2.907680 - A07C 0.051087 24.639502 -3.904959 - A08N -0.275814 25.425427 -4.708701 - A09C -1.041864 22.045639 -3.819832 - A10N -1.891240 21.722564 -4.556150 - A11N 2.962164 20.614577 -1.285161 - A12S 4.485666 21.245926 -1.063005 - A13C 3.984638 22.898477 -1.326998 - A14C 4.874936 23.985714 -1.334031 - A15N 5.619803 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 19.572828 16.442375 - A02C -9.803332 21.015921 16.657134 - A03C -10.313616 22.341071 16.695090 - A04S -12.039994 22.730924 16.500945 - A05C -12.480547 21.486611 15.312553 - A06C -11.966511 20.218979 15.281995 - A07C -12.364274 19.293348 14.284716 - A08N -12.691175 18.507423 13.480974 - A09C -13.457225 21.887211 14.369843 - A10N -14.306601 22.210286 13.633525 - A11N -9.453197 23.318273 16.904514 - A12S -7.929695 22.686924 17.126670 - A13C -8.430723 21.034373 16.862677 - A14C -7.540425 19.947136 16.855644 - A15N -6.795558 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 16.193378 13.873750 - A02C -6.888136 17.636471 13.658991 - A03C -6.377852 18.961621 13.621035 - A04S -4.651474 19.351474 13.815180 - A05C -4.210921 18.107161 15.003572 - A06C -4.724957 16.839529 15.034130 - A07C -4.327194 15.913898 16.031409 - A08N -4.000293 15.127973 16.835151 - A09C -3.234243 18.507761 15.946282 - A10N -2.384867 18.830836 16.682600 - A11N -7.238271 19.938823 13.411611 - A12S -8.761773 19.307474 13.189455 - A13C -8.260745 17.654923 13.453448 - A14C -9.151043 16.567686 13.460481 - A15N -9.895910 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 20.980572 7.810525 - A02C 1.251118 19.537479 7.595766 - A03C 1.761402 18.212329 7.557810 - A04S 3.487780 17.822477 7.751955 - A05C 3.928333 19.066790 8.940347 - A06C 3.414296 20.334422 8.970905 - A07C 3.812058 21.260053 9.968184 - A08N 4.138959 22.045978 10.771926 - A09C 4.905010 18.666191 9.883058 - A10N 5.754386 18.343116 10.619376 - A11N 0.900984 17.235127 7.348386 - A12S -0.622518 17.866475 7.126230 - A13C -0.121491 19.519026 7.390223 - A14C -1.011790 20.606263 7.397255 - A15N -1.756657 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 24.360022 10.379150 - A02C -1.664079 22.916929 10.593909 - A03C -2.174363 21.591779 10.631865 - A04S -3.900741 21.201927 10.437720 - A05C -4.341294 22.446240 9.249328 - A06C -3.827257 23.713872 9.218770 - A07C -4.225019 24.639503 8.221491 - A08N -4.551920 25.425428 7.417749 - A09C -5.317971 22.045641 8.306617 - A10N -6.167347 21.722566 7.570299 - A11N -1.313945 20.614577 10.841289 - A12S 0.209557 21.245925 11.063445 - A13C -0.291470 22.898476 10.799452 - A14C 0.598829 23.985713 10.792420 - A15N 1.343696 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 - PAIRWISE POLARIZATION ENERGY -0.0010313923 - PAIRWISE DISPERSION ENERGY -0.0036105593 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487114 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 -0.703872 4.315925 - A02C 6.475175 0.739221 4.530684 - A03C 5.964891 2.064371 4.568640 - A04S 4.238513 2.454224 4.374495 - A05C 3.797960 1.209911 3.186103 - A06C 4.311996 -0.057721 3.155545 - A07C 3.914233 -0.983352 2.158266 - A08N 3.587332 -1.769277 1.354524 - A09C 2.821282 1.610511 2.243393 - A10N 1.971906 1.933586 1.507075 - A11N 6.825310 3.041573 4.778064 - A12S 8.348812 2.410224 5.000220 - A13C 7.847784 0.757673 4.736227 - A14C 8.738082 -0.329564 4.729194 - A15N 9.482949 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 -4.083322 1.747300 - A02C 9.390371 -2.640229 1.532541 - A03C 9.900655 -1.315079 1.494585 - A04S 11.627033 -0.925226 1.688730 - A05C 12.067586 -2.169539 2.877122 - A06C 11.553550 -3.437171 2.907680 - A07C 11.951313 -4.362802 3.904959 - A08N 12.278214 -5.148727 4.708701 - A09C 13.044264 -1.768939 3.819832 - A10N 13.893640 -1.445864 4.556150 - A11N 9.040236 -0.337877 1.285161 - A12S 7.516734 -0.969226 1.063005 - A13C 8.017762 -2.621777 1.326998 - A14C 7.127464 -3.709014 1.334031 - A15N 6.382597 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 0.703872 -4.315925 - A02C 17.529625 -0.739221 -4.530684 - A03C 18.039909 -2.064371 -4.568640 - A04S 19.766287 -2.454224 -4.374495 - A05C 20.206840 -1.209911 -3.186103 - A06C 19.692804 0.057721 -3.155545 - A07C 20.090567 0.983352 -2.158266 - A08N 20.417468 1.769277 -1.354524 - A09C 21.183518 -1.610511 -2.243393 - A10N 22.032894 -1.933586 -1.507075 - A11N 17.179490 -3.041573 -4.778064 - A12S 15.655988 -2.410224 -5.000220 - A13C 16.157016 -0.757673 -4.736227 - A14C 15.266718 0.329564 -4.729194 - A15N 14.521851 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 4.083322 -1.747300 - A02C 14.614429 2.640229 -1.532541 - A03C 14.104145 1.315079 -1.494585 - A04S 12.377767 0.925226 -1.688730 - A05C 11.937214 2.169539 -2.877122 - A06C 12.451250 3.437171 -2.907680 - A07C 12.053487 4.362802 -3.904959 - A08N 11.726586 5.148727 -4.708701 - A09C 10.960536 1.768939 -3.819832 - A10N 10.111160 1.445864 -4.556150 - A11N 14.964564 0.337877 -1.285161 - A12S 16.488066 0.969226 -1.063005 - A13C 15.987038 2.621777 -1.326998 - A14C 16.877336 3.709014 -1.334031 - A15N 17.622203 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 - PAIRWISE POLARIZATION ENERGY -0.0006619356 - PAIRWISE DISPERSION ENERGY -0.0102862817 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382180 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 -0.703872 16.442375 - A02C 2.199068 0.739221 16.657134 - A03C 1.688784 2.064371 16.695090 - A04S -0.037594 2.454224 16.500945 - A05C -0.478147 1.209911 15.312553 - A06C 0.035889 -0.057721 15.281995 - A07C -0.361874 -0.983352 14.284716 - A08N -0.688775 -1.769277 13.480974 - A09C -1.454825 1.610511 14.369843 - A10N -2.304201 1.933586 13.633525 - A11N 2.549203 3.041573 16.904514 - A12S 4.072705 2.410224 17.126670 - A13C 3.571677 0.757673 16.862677 - A14C 4.461975 -0.329564 16.855644 - A15N 5.206842 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 -4.083322 13.873750 - A02C 5.114264 -2.640229 13.658991 - A03C 5.624548 -1.315079 13.621035 - A04S 7.350926 -0.925226 13.815180 - A05C 7.791479 -2.169539 15.003572 - A06C 7.277443 -3.437171 15.034130 - A07C 7.675206 -4.362802 16.031409 - A08N 8.002107 -5.148727 16.835151 - A09C 8.768157 -1.768939 15.946282 - A10N 9.617533 -1.445864 16.682600 - A11N 4.764129 -0.337877 13.411611 - A12S 3.240627 -0.969226 13.189455 - A13C 3.741655 -2.621777 13.453448 - A14C 2.851357 -3.709014 13.460481 - A15N 2.106490 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 0.703872 7.810525 - A02C 13.253518 -0.739221 7.595766 - A03C 13.763802 -2.064371 7.557810 - A04S 15.490180 -2.454223 7.751955 - A05C 15.930733 -1.209910 8.940347 - A06C 15.416696 0.057722 8.970905 - A07C 15.814458 0.983353 9.968184 - A08N 16.141359 1.769278 10.771926 - A09C 16.907410 -1.610509 9.883058 - A10N 17.756786 -1.933584 10.619376 - A11N 12.903384 -3.041573 7.348386 - A12S 11.379882 -2.410225 7.126230 - A13C 11.880909 -0.757674 7.390223 - A14C 10.990610 0.329563 7.397255 - A15N 10.245743 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 4.083322 10.379150 - A02C 10.338321 2.640229 10.593909 - A03C 9.828037 1.315079 10.631865 - A04S 8.101659 0.925227 10.437720 - A05C 7.661106 2.169540 9.249328 - A06C 8.175143 3.437172 9.218770 - A07C 7.777381 4.362803 8.221491 - A08N 7.450480 5.148728 7.417749 - A09C 6.684429 1.768941 8.306617 - A10N 5.835053 1.445866 7.570299 - A11N 10.688455 0.337877 10.841289 - A12S 12.211957 0.969225 11.063445 - A13C 11.710930 2.621776 10.799452 - A14C 12.601229 3.709013 10.792420 - A15N 13.346096 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064008 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068512 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 6.055028 4.315925 - A02C 6.475175 7.498121 4.530684 - A03C 5.964891 8.823271 4.568640 - A04S 4.238513 9.213124 4.374495 - A05C 3.797960 7.968811 3.186103 - A06C 4.311996 6.701179 3.155545 - A07C 3.914233 5.775548 2.158266 - A08N 3.587332 4.989623 1.354524 - A09C 2.821282 8.369411 2.243393 - A10N 1.971906 8.692486 1.507075 - A11N 6.825310 9.800473 4.778064 - A12S 8.348812 9.169124 5.000220 - A13C 7.847784 7.516573 4.736227 - A14C 8.738082 6.429336 4.729194 - A15N 9.482949 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 2.675578 1.747300 - A02C 9.390371 4.118671 1.532541 - A03C 9.900655 5.443821 1.494585 - A04S 11.627033 5.833674 1.688730 - A05C 12.067586 4.589361 2.877122 - A06C 11.553550 3.321729 2.907680 - A07C 11.951313 2.396098 3.904959 - A08N 12.278214 1.610173 4.708701 - A09C 13.044264 4.989961 3.819832 - A10N 13.893640 5.313036 4.556150 - A11N 9.040236 6.421023 1.285161 - A12S 7.516734 5.789674 1.063005 - A13C 8.017762 4.137123 1.326998 - A14C 7.127464 3.049886 1.334031 - A15N 6.382597 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 7.462772 -4.315925 - A02C 17.529625 6.019679 -4.530684 - A03C 18.039909 4.694529 -4.568640 - A04S 19.766287 4.304676 -4.374495 - A05C 20.206840 5.548989 -3.186103 - A06C 19.692804 6.816621 -3.155545 - A07C 20.090567 7.742252 -2.158266 - A08N 20.417468 8.528177 -1.354524 - A09C 21.183518 5.148389 -2.243393 - A10N 22.032894 4.825314 -1.507075 - A11N 17.179490 3.717327 -4.778064 - A12S 15.655988 4.348676 -5.000220 - A13C 16.157016 6.001227 -4.736227 - A14C 15.266718 7.088464 -4.729194 - A15N 14.521851 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 10.842222 -1.747300 - A02C 14.614429 9.399129 -1.532541 - A03C 14.104145 8.073979 -1.494585 - A04S 12.377767 7.684126 -1.688730 - A05C 11.937214 8.928439 -2.877122 - A06C 12.451250 10.196071 -2.907680 - A07C 12.053487 11.121702 -3.904959 - A08N 11.726586 11.907627 -4.708701 - A09C 10.960536 8.527839 -3.819832 - A10N 10.111160 8.204764 -4.556150 - A11N 14.964564 7.096777 -1.285161 - A12S 16.488066 7.728126 -1.063005 - A13C 15.987038 9.380677 -1.326998 - A14C 16.877336 10.467914 -1.334031 - A15N 17.622203 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 6.055028 16.442375 - A02C 2.199068 7.498121 16.657134 - A03C 1.688784 8.823271 16.695090 - A04S -0.037594 9.213124 16.500945 - A05C -0.478147 7.968811 15.312553 - A06C 0.035889 6.701179 15.281995 - A07C -0.361874 5.775548 14.284716 - A08N -0.688775 4.989623 13.480974 - A09C -1.454825 8.369411 14.369843 - A10N -2.304201 8.692486 13.633525 - A11N 2.549203 9.800473 16.904514 - A12S 4.072705 9.169124 17.126670 - A13C 3.571677 7.516573 16.862677 - A14C 4.461975 6.429336 16.855644 - A15N 5.206842 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 2.675578 13.873750 - A02C 5.114264 4.118671 13.658991 - A03C 5.624548 5.443821 13.621035 - A04S 7.350926 5.833674 13.815180 - A05C 7.791479 4.589361 15.003572 - A06C 7.277443 3.321729 15.034130 - A07C 7.675206 2.396098 16.031409 - A08N 8.002107 1.610173 16.835151 - A09C 8.768157 4.989961 15.946282 - A10N 9.617533 5.313036 16.682600 - A11N 4.764129 6.421023 13.411611 - A12S 3.240627 5.789674 13.189455 - A13C 3.741655 4.137123 13.453448 - A14C 2.851357 3.049886 13.460481 - A15N 2.106490 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 7.462772 7.810525 - A02C 13.253518 6.019679 7.595766 - A03C 13.763802 4.694529 7.557810 - A04S 15.490180 4.304677 7.751955 - A05C 15.930733 5.548990 8.940347 - A06C 15.416696 6.816622 8.970905 - A07C 15.814458 7.742253 9.968184 - A08N 16.141359 8.528178 10.771926 - A09C 16.907410 5.148391 9.883058 - A10N 17.756786 4.825316 10.619376 - A11N 12.903384 3.717327 7.348386 - A12S 11.379882 4.348675 7.126230 - A13C 11.880909 6.001226 7.390223 - A14C 10.990610 7.088463 7.397255 - A15N 10.245743 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 10.842222 10.379150 - A02C 10.338321 9.399129 10.593909 - A03C 9.828037 8.073979 10.631865 - A04S 8.101659 7.684127 10.437720 - A05C 7.661106 8.928440 9.249328 - A06C 8.175143 10.196072 9.218770 - A07C 7.777381 11.121703 8.221491 - A08N 7.450480 11.907628 7.417749 - A09C 6.684429 8.527841 8.306617 - A10N 5.835053 8.204766 7.570299 - A11N 10.688455 7.096777 10.841289 - A12S 12.211957 7.728125 11.063445 - A13C 11.710930 9.380676 10.799452 - A14C 12.601229 10.467913 10.792420 - A15N 13.346096 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 12.813928 4.315925 - A02C 6.475175 14.257021 4.530684 - A03C 5.964891 15.582171 4.568640 - A04S 4.238513 15.972024 4.374495 - A05C 3.797960 14.727711 3.186103 - A06C 4.311996 13.460079 3.155545 - A07C 3.914233 12.534448 2.158266 - A08N 3.587332 11.748523 1.354524 - A09C 2.821282 15.128311 2.243393 - A10N 1.971906 15.451386 1.507075 - A11N 6.825310 16.559373 4.778064 - A12S 8.348812 15.928024 5.000220 - A13C 7.847784 14.275473 4.736227 - A14C 8.738082 13.188236 4.729194 - A15N 9.482949 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 9.434478 1.747300 - A02C 9.390371 10.877571 1.532541 - A03C 9.900655 12.202721 1.494585 - A04S 11.627033 12.592574 1.688730 - A05C 12.067586 11.348261 2.877122 - A06C 11.553550 10.080629 2.907680 - A07C 11.951313 9.154998 3.904959 - A08N 12.278214 8.369073 4.708701 - A09C 13.044264 11.748861 3.819832 - A10N 13.893640 12.071936 4.556150 - A11N 9.040236 13.179923 1.285161 - A12S 7.516734 12.548574 1.063005 - A13C 8.017762 10.896023 1.326998 - A14C 7.127464 9.808786 1.334031 - A15N 6.382597 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 14.221672 -4.315925 - A02C 17.529625 12.778579 -4.530684 - A03C 18.039909 11.453429 -4.568640 - A04S 19.766287 11.063576 -4.374495 - A05C 20.206840 12.307889 -3.186103 - A06C 19.692804 13.575521 -3.155545 - A07C 20.090567 14.501152 -2.158266 - A08N 20.417468 15.287077 -1.354524 - A09C 21.183518 11.907289 -2.243393 - A10N 22.032894 11.584214 -1.507075 - A11N 17.179490 10.476227 -4.778064 - A12S 15.655988 11.107576 -5.000220 - A13C 16.157016 12.760127 -4.736227 - A14C 15.266718 13.847364 -4.729194 - A15N 14.521851 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 17.601122 -1.747300 - A02C 14.614429 16.158029 -1.532541 - A03C 14.104145 14.832879 -1.494585 - A04S 12.377767 14.443026 -1.688730 - A05C 11.937214 15.687339 -2.877122 - A06C 12.451250 16.954971 -2.907680 - A07C 12.053487 17.880602 -3.904959 - A08N 11.726586 18.666527 -4.708701 - A09C 10.960536 15.286739 -3.819832 - A10N 10.111160 14.963664 -4.556150 - A11N 14.964564 13.855677 -1.285161 - A12S 16.488066 14.487026 -1.063005 - A13C 15.987038 16.139577 -1.326998 - A14C 16.877336 17.226814 -1.334031 - A15N 17.622203 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 12.813928 16.442375 - A02C 2.199068 14.257021 16.657134 - A03C 1.688784 15.582171 16.695090 - A04S -0.037594 15.972024 16.500945 - A05C -0.478147 14.727711 15.312553 - A06C 0.035889 13.460079 15.281995 - A07C -0.361874 12.534448 14.284716 - A08N -0.688775 11.748523 13.480974 - A09C -1.454825 15.128311 14.369843 - A10N -2.304201 15.451386 13.633525 - A11N 2.549203 16.559373 16.904514 - A12S 4.072705 15.928024 17.126670 - A13C 3.571677 14.275473 16.862677 - A14C 4.461975 13.188236 16.855644 - A15N 5.206842 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 9.434478 13.873750 - A02C 5.114264 10.877571 13.658991 - A03C 5.624548 12.202721 13.621035 - A04S 7.350926 12.592574 13.815180 - A05C 7.791479 11.348261 15.003572 - A06C 7.277443 10.080629 15.034130 - A07C 7.675206 9.154998 16.031409 - A08N 8.002107 8.369073 16.835151 - A09C 8.768157 11.748861 15.946282 - A10N 9.617533 12.071936 16.682600 - A11N 4.764129 13.179923 13.411611 - A12S 3.240627 12.548574 13.189455 - A13C 3.741655 10.896023 13.453448 - A14C 2.851357 9.808786 13.460481 - A15N 2.106490 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 14.221672 7.810525 - A02C 13.253518 12.778579 7.595766 - A03C 13.763802 11.453429 7.557810 - A04S 15.490180 11.063577 7.751955 - A05C 15.930733 12.307890 8.940347 - A06C 15.416696 13.575522 8.970905 - A07C 15.814458 14.501153 9.968184 - A08N 16.141359 15.287078 10.771926 - A09C 16.907410 11.907291 9.883058 - A10N 17.756786 11.584216 10.619376 - A11N 12.903384 10.476227 7.348386 - A12S 11.379882 11.107575 7.126230 - A13C 11.880909 12.760126 7.390223 - A14C 10.990610 13.847363 7.397255 - A15N 10.245743 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 17.601122 10.379150 - A02C 10.338321 16.158029 10.593909 - A03C 9.828037 14.832879 10.631865 - A04S 8.101659 14.443027 10.437720 - A05C 7.661106 15.687340 9.249328 - A06C 8.175143 16.954972 9.218770 - A07C 7.777381 17.880603 8.221491 - A08N 7.450480 18.666528 7.417749 - A09C 6.684429 15.286741 8.306617 - A10N 5.835053 14.963666 7.570299 - A11N 10.688455 13.855677 10.841289 - A12S 12.211957 14.487025 11.063445 - A13C 11.710930 16.139576 10.799452 - A14C 12.601229 17.226813 10.792420 - A15N 13.346096 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 19.572828 4.315925 - A02C 6.475175 21.015921 4.530684 - A03C 5.964891 22.341071 4.568640 - A04S 4.238513 22.730924 4.374495 - A05C 3.797960 21.486611 3.186103 - A06C 4.311996 20.218979 3.155545 - A07C 3.914233 19.293348 2.158266 - A08N 3.587332 18.507423 1.354524 - A09C 2.821282 21.887211 2.243393 - A10N 1.971906 22.210286 1.507075 - A11N 6.825310 23.318273 4.778064 - A12S 8.348812 22.686924 5.000220 - A13C 7.847784 21.034373 4.736227 - A14C 8.738082 19.947136 4.729194 - A15N 9.482949 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 16.193378 1.747300 - A02C 9.390371 17.636471 1.532541 - A03C 9.900655 18.961621 1.494585 - A04S 11.627033 19.351474 1.688730 - A05C 12.067586 18.107161 2.877122 - A06C 11.553550 16.839529 2.907680 - A07C 11.951313 15.913898 3.904959 - A08N 12.278214 15.127973 4.708701 - A09C 13.044264 18.507761 3.819832 - A10N 13.893640 18.830836 4.556150 - A11N 9.040236 19.938823 1.285161 - A12S 7.516734 19.307474 1.063005 - A13C 8.017762 17.654923 1.326998 - A14C 7.127464 16.567686 1.334031 - A15N 6.382597 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 20.980572 -4.315925 - A02C 17.529625 19.537479 -4.530684 - A03C 18.039909 18.212329 -4.568640 - A04S 19.766287 17.822476 -4.374495 - A05C 20.206840 19.066789 -3.186103 - A06C 19.692804 20.334421 -3.155545 - A07C 20.090567 21.260052 -2.158266 - A08N 20.417468 22.045977 -1.354524 - A09C 21.183518 18.666189 -2.243393 - A10N 22.032894 18.343114 -1.507075 - A11N 17.179490 17.235127 -4.778064 - A12S 15.655988 17.866476 -5.000220 - A13C 16.157016 19.519027 -4.736227 - A14C 15.266718 20.606264 -4.729194 - A15N 14.521851 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 24.360022 -1.747300 - A02C 14.614429 22.916929 -1.532541 - A03C 14.104145 21.591779 -1.494585 - A04S 12.377767 21.201926 -1.688730 - A05C 11.937214 22.446239 -2.877122 - A06C 12.451250 23.713871 -2.907680 - A07C 12.053487 24.639502 -3.904959 - A08N 11.726586 25.425427 -4.708701 - A09C 10.960536 22.045639 -3.819832 - A10N 10.111160 21.722564 -4.556150 - A11N 14.964564 20.614577 -1.285161 - A12S 16.488066 21.245926 -1.063005 - A13C 15.987038 22.898477 -1.326998 - A14C 16.877336 23.985714 -1.334031 - A15N 17.622203 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 - PAIRWISE POLARIZATION ENERGY -0.0010314033 - PAIRWISE DISPERSION ENERGY -0.0036105715 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487565 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 19.572828 16.442375 - A02C 2.199068 21.015921 16.657134 - A03C 1.688784 22.341071 16.695090 - A04S -0.037594 22.730924 16.500945 - A05C -0.478147 21.486611 15.312553 - A06C 0.035889 20.218979 15.281995 - A07C -0.361874 19.293348 14.284716 - A08N -0.688775 18.507423 13.480974 - A09C -1.454825 21.887211 14.369843 - A10N -2.304201 22.210286 13.633525 - A11N 2.549203 23.318273 16.904514 - A12S 4.072705 22.686924 17.126670 - A13C 3.571677 21.034373 16.862677 - A14C 4.461975 19.947136 16.855644 - A15N 5.206842 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 16.193378 13.873750 - A02C 5.114264 17.636471 13.658991 - A03C 5.624548 18.961621 13.621035 - A04S 7.350926 19.351474 13.815180 - A05C 7.791479 18.107161 15.003572 - A06C 7.277443 16.839529 15.034130 - A07C 7.675206 15.913898 16.031409 - A08N 8.002107 15.127973 16.835151 - A09C 8.768157 18.507761 15.946282 - A10N 9.617533 18.830836 16.682600 - A11N 4.764129 19.938823 13.411611 - A12S 3.240627 19.307474 13.189455 - A13C 3.741655 17.654923 13.453448 - A14C 2.851357 16.567686 13.460481 - A15N 2.106490 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 20.980572 7.810525 - A02C 13.253518 19.537479 7.595766 - A03C 13.763802 18.212329 7.557810 - A04S 15.490180 17.822477 7.751955 - A05C 15.930733 19.066790 8.940347 - A06C 15.416696 20.334422 8.970905 - A07C 15.814458 21.260053 9.968184 - A08N 16.141359 22.045978 10.771926 - A09C 16.907410 18.666191 9.883058 - A10N 17.756786 18.343116 10.619376 - A11N 12.903384 17.235127 7.348386 - A12S 11.379882 17.866475 7.126230 - A13C 11.880909 19.519026 7.390223 - A14C 10.990610 20.606263 7.397255 - A15N 10.245743 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 24.360022 10.379150 - A02C 10.338321 22.916929 10.593909 - A03C 9.828037 21.591779 10.631865 - A04S 8.101659 21.201927 10.437720 - A05C 7.661106 22.446240 9.249328 - A06C 8.175143 23.713872 9.218770 - A07C 7.777381 24.639503 8.221491 - A08N 7.450480 25.425428 7.417749 - A09C 6.684429 22.045641 8.306617 - A10N 5.835053 21.722566 7.570299 - A11N 10.688455 20.614577 10.841289 - A12S 12.211957 21.245925 11.063445 - A13C 11.710930 22.898476 10.799452 - A14C 12.601229 23.985713 10.792420 - A15N 13.346096 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0314930783 - LATTICE POLARIZATION ENERGY -0.0042380789 - LATTICE DISPERSION ENERGY -0.0468152806 - LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0771695994 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/symm_2pw.out.y b/tests/symm_2pw.out.y deleted file mode 100644 index 5ea8495f..00000000 --- a/tests/symm_2pw.out.y +++ /dev/null @@ -1,4874 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:37 2025 - -SIMULATION SETTINGS - -run_type sp -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 17.126670 -A13C -8.430723 0.757673 16.862677 -A14C -7.540425 -0.329564 16.855644 -A15N -6.795558 -1.230593 16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 -5.000220 -A13C 4.154616 6.001227 -4.736227 -A14C 3.264318 7.088464 -4.729194 -A15N 2.519451 7.989493 -4.697544 -A01S 1.630227 10.842222 -1.747300 -A02C 2.612029 9.399129 -1.532541 -A03C 2.101745 8.073979 -1.494585 -A04S 0.375367 7.684126 -1.688730 -A05C -0.065186 8.928439 -2.877122 -A06C 0.448850 10.196071 -2.907680 -A07C 0.051087 11.121702 -3.904959 -A08N -0.275814 11.907627 -4.708701 -A09C -1.041864 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20.417468 15.287077 -1.354524 -A09C 21.183518 11.907289 -2.243393 -A10N 22.032894 11.584214 -1.507075 -A11N 17.179490 10.476227 -4.778064 -A12S 15.655988 11.107576 -5.000220 -A13C 16.157016 12.760127 -4.736227 -A14C 15.266718 13.847364 -4.729194 -A15N 14.521851 14.748393 -4.697544 -A01S 13.632627 17.601122 -1.747300 -A02C 14.614429 16.158029 -1.532541 -A03C 14.104145 14.832879 -1.494585 -A04S 12.377767 14.443026 -1.688730 -A05C 11.937214 15.687339 -2.877122 -A06C 12.451250 16.954971 -2.907680 -A07C 12.053487 17.880602 -3.904959 -A08N 11.726586 18.666527 -4.708701 -A09C 10.960536 15.286739 -3.819832 -A10N 10.111160 14.963664 -4.556150 -A11N 14.964564 13.855677 -1.285161 -A12S 16.488066 14.487026 -1.063005 -A13C 15.987038 16.139577 -1.326998 -A14C 16.877336 17.226814 -1.334031 -A15N 17.622203 18.127843 -1.365681 -A01S 1.217266 12.813928 16.442375 -A02C 2.199068 14.257021 16.657134 -A03C 1.688784 15.582171 16.695090 -A04S -0.037594 15.972024 16.500945 -A05C -0.478147 14.727711 15.312553 -A06C 0.035889 13.460079 15.281995 -A07C -0.361874 12.534448 14.284716 -A08N -0.688775 11.748523 13.480974 -A09C -1.454825 15.128311 14.369843 -A10N -2.304201 15.451386 13.633525 -A11N 2.549203 16.559373 16.904514 -A12S 4.072705 15.928024 17.126670 -A13C 3.571677 14.275473 16.862677 -A14C 4.461975 13.188236 16.855644 -A15N 5.206842 12.287207 16.823994 -A01S 6.096066 9.434478 13.873750 -A02C 5.114264 10.877571 13.658991 -A03C 5.624548 12.202721 13.621035 -A04S 7.350926 12.592574 13.815180 -A05C 7.791479 11.348261 15.003572 -A06C 7.277443 10.080629 15.034130 -A07C 7.675206 9.154998 16.031409 -A08N 8.002107 8.369073 16.835151 -A09C 8.768157 11.748861 15.946282 -A10N 9.617533 12.071936 16.682600 -A11N 4.764129 13.179923 13.411611 -A12S 3.240627 12.548574 13.189455 -A13C 3.741655 10.896023 13.453448 -A14C 2.851357 9.808786 13.460481 -A15N 2.106490 8.907757 13.492131 -A01S 14.235319 14.221672 7.810525 -A02C 13.253518 12.778579 7.595766 -A03C 13.763802 11.453429 7.557810 -A04S 15.490180 11.063577 7.751955 -A05C 15.930733 12.307890 8.940347 -A06C 15.416696 13.575522 8.970905 -A07C 15.814458 14.501153 9.968184 -A08N 16.141359 15.287078 10.771926 -A09C 16.907410 11.907291 9.883058 -A10N 17.756786 11.584216 10.619376 -A11N 12.903384 10.476227 7.348386 -A12S 11.379882 11.107575 7.126230 -A13C 11.880909 12.760126 7.390223 -A14C 10.990610 13.847363 7.397255 -A15N 10.245743 14.748391 7.428905 -A01S 9.356520 17.601122 10.379150 -A02C 10.338321 16.158029 10.593909 -A03C 9.828037 14.832879 10.631865 -A04S 8.101659 14.443027 10.437720 -A05C 7.661106 15.687340 9.249328 -A06C 8.175143 16.954972 9.218770 -A07C 7.777381 17.880603 8.221491 -A08N 7.450480 18.666528 7.417749 -A09C 6.684429 15.286741 8.306617 -A10N 5.835053 14.963666 7.570299 -A11N 10.688455 13.855677 10.841289 -A12S 12.211957 14.487025 11.063445 -A13C 11.710930 16.139576 10.799452 -A14C 12.601229 17.226813 10.792420 -A15N 13.346096 18.127841 10.760770 -A01S 5.493373 19.572828 4.315925 -A02C 6.475175 21.015921 4.530684 -A03C 5.964891 22.341071 4.568640 -A04S 4.238513 22.730924 4.374495 -A05C 3.797960 21.486611 3.186103 -A06C 4.311996 20.218979 3.155545 -A07C 3.914233 19.293348 2.158266 -A08N 3.587332 18.507423 1.354524 -A09C 2.821282 21.887211 2.243393 -A10N 1.971906 22.210286 1.507075 -A11N 6.825310 23.318273 4.778064 -A12S 8.348812 22.686924 5.000220 -A13C 7.847784 21.034373 4.736227 -A14C 8.738082 19.947136 4.729194 -A15N 9.482949 19.046107 4.697544 -A01S 10.372173 16.193378 1.747300 -A02C 9.390371 17.636471 1.532541 -A03C 9.900655 18.961621 1.494585 -A04S 11.627033 19.351474 1.688730 -A05C 12.067586 18.107161 2.877122 -A06C 11.553550 16.839529 2.907680 -A07C 11.951313 15.913898 3.904959 -A08N 12.278214 15.127973 4.708701 -A09C 13.044264 18.507761 3.819832 -A10N 13.893640 18.830836 4.556150 -A11N 9.040236 19.938823 1.285161 -A12S 7.516734 19.307474 1.063005 -A13C 8.017762 17.654923 1.326998 -A14C 7.127464 16.567686 1.334031 -A15N 6.382597 15.666657 1.365681 -A01S 18.511427 20.980572 -4.315925 -A02C 17.529625 19.537479 -4.530684 -A03C 18.039909 18.212329 -4.568640 -A04S 19.766287 17.822476 -4.374495 -A05C 20.206840 19.066789 -3.186103 -A06C 19.692804 20.334421 -3.155545 -A07C 20.090567 21.260052 -2.158266 -A08N 20.417468 22.045977 -1.354524 -A09C 21.183518 18.666189 -2.243393 -A10N 22.032894 18.343114 -1.507075 -A11N 17.179490 17.235127 -4.778064 -A12S 15.655988 17.866476 -5.000220 -A13C 16.157016 19.519027 -4.736227 -A14C 15.266718 20.606264 -4.729194 -A15N 14.521851 21.507293 -4.697544 -A01S 13.632627 24.360022 -1.747300 -A02C 14.614429 22.916929 -1.532541 -A03C 14.104145 21.591779 -1.494585 -A04S 12.377767 21.201926 -1.688730 -A05C 11.937214 22.446239 -2.877122 -A06C 12.451250 23.713871 -2.907680 -A07C 12.053487 24.639502 -3.904959 -A08N 11.726586 25.425427 -4.708701 -A09C 10.960536 22.045639 -3.819832 -A10N 10.111160 21.722564 -4.556150 -A11N 14.964564 20.614577 -1.285161 -A12S 16.488066 21.245926 -1.063005 -A13C 15.987038 22.898477 -1.326998 -A14C 16.877336 23.985714 -1.334031 -A15N 17.622203 24.886743 -1.365681 -A01S 1.217266 19.572828 16.442375 -A02C 2.199068 21.015921 16.657134 -A03C 1.688784 22.341071 16.695090 -A04S -0.037594 22.730924 16.500945 -A05C -0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - IND DIPOLES NORM: 0.022844 - IND DIPOLES NORM: 0.004631 - IND DIPOLES NORM: 0.001148 - IND DIPOLES NORM: 0.000319 - IND DIPOLES NORM: 0.000090 - IND DIPOLES NORM: 0.000033 - IND DIPOLES NORM: 0.000010 - IND DIPOLES NORM: 0.000004 - IND DIPOLES NORM: 0.000001 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - IND DIPOLES NORM: 0.000000 - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 -4.083322 1.747300 - A02C -2.612029 -2.640229 1.532541 - A03C -2.101745 -1.315079 1.494585 - A04S -0.375367 -0.925226 1.688730 - A05C 0.065186 -2.169539 2.877122 - A06C -0.448850 -3.437171 2.907680 - A07C -0.051087 -4.362802 3.904959 - A08N 0.275814 -5.148727 4.708701 - A09C 1.041864 -1.768939 3.819832 - A10N 1.891240 -1.445864 4.556150 - A11N -2.962164 -0.337877 1.285161 - A12S -4.485666 -0.969226 1.063005 - A13C -3.984638 -2.621777 1.326998 - A14C -4.874936 -3.709014 1.334031 - A15N -5.619803 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 0.703872 -4.315925 - A02C 5.527225 -0.739221 -4.530684 - A03C 6.037509 -2.064371 -4.568640 - A04S 7.763887 -2.454224 -4.374495 - A05C 8.204440 -1.209911 -3.186103 - A06C 7.690404 0.057721 -3.155545 - A07C 8.088167 0.983352 -2.158266 - A08N 8.415068 1.769277 -1.354524 - A09C 9.181118 -1.610511 -2.243393 - A10N 10.030494 -1.933586 -1.507075 - A11N 5.177090 -3.041573 -4.778064 - A12S 3.653588 -2.410224 -5.000220 - A13C 4.154616 -0.757673 -4.736227 - A14C 3.264318 0.329564 -4.729194 - A15N 2.519451 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 - PAIRWISE POLARIZATION ENERGY -0.0000179945 - PAIRWISE DISPERSION ENERGY -0.0000258013 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0001957633 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 4.083322 -1.747300 - A02C 2.612029 2.640229 -1.532541 - A03C 2.101745 1.315079 -1.494585 - A04S 0.375367 0.925226 -1.688730 - A05C -0.065186 2.169539 -2.877122 - A06C 0.448850 3.437171 -2.907680 - A07C 0.051087 4.362802 -3.904959 - A08N -0.275814 5.148727 -4.708701 - A09C -1.041864 1.768939 -3.819832 - A10N -1.891240 1.445864 -4.556150 - A11N 2.962164 0.337877 -1.285161 - A12S 4.485666 0.969226 -1.063005 - A13C 3.984638 2.621777 -1.326998 - A14C 4.874936 3.709014 -1.334031 - A15N 5.619803 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064007 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068511 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 -0.703872 16.442375 - A02C -9.803332 0.739221 16.657134 - A03C -10.313616 2.064371 16.695090 - A04S -12.039994 2.454224 16.500945 - A05C -12.480547 1.209911 15.312553 - A06C -11.966511 -0.057721 15.281995 - A07C -12.364274 -0.983352 14.284716 - A08N -12.691175 -1.769277 13.480974 - A09C -13.457225 1.610511 14.369843 - A10N -14.306601 1.933586 13.633525 - A11N -9.453197 3.041573 16.904514 - A12S -7.929695 2.410224 17.126670 - A13C -8.430723 0.757673 16.862677 - A14C -7.540425 -0.329564 16.855644 - A15N -6.795558 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 -4.083322 13.873750 - A02C -6.888136 -2.640229 13.658991 - A03C -6.377852 -1.315079 13.621035 - A04S -4.651474 -0.925226 13.815180 - A05C -4.210921 -2.169539 15.003572 - A06C -4.724957 -3.437171 15.034130 - A07C -4.327194 -4.362802 16.031409 - A08N -4.000293 -5.148727 16.835151 - A09C -3.234243 -1.768939 15.946282 - A10N -2.384867 -1.445864 16.682600 - A11N -7.238271 -0.337877 13.411611 - A12S -8.761773 -0.969226 13.189455 - A13C -8.260745 -2.621777 13.453448 - A14C -9.151043 -3.709014 13.460481 - A15N -9.895910 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 0.703872 7.810525 - A02C 1.251118 -0.739221 7.595766 - A03C 1.761402 -2.064371 7.557810 - A04S 3.487780 -2.454223 7.751955 - A05C 3.928333 -1.209910 8.940347 - A06C 3.414296 0.057722 8.970905 - A07C 3.812058 0.983353 9.968184 - A08N 4.138959 1.769278 10.771926 - A09C 4.905010 -1.610509 9.883058 - A10N 5.754386 -1.933584 10.619376 - A11N 0.900984 -3.041573 7.348386 - A12S -0.622518 -2.410225 7.126230 - A13C -0.121491 -0.757674 7.390223 - A14C -1.011790 0.329563 7.397255 - A15N -1.756657 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 4.083322 10.379150 - A02C -1.664079 2.640229 10.593909 - A03C -2.174363 1.315079 10.631865 - A04S -3.900741 0.925227 10.437720 - A05C -4.341294 2.169540 9.249328 - A06C -3.827257 3.437172 9.218770 - A07C -4.225019 4.362803 8.221491 - A08N -4.551920 5.148728 7.417749 - A09C -5.317971 1.768941 8.306617 - A10N -6.167347 1.445866 7.570299 - A11N -1.313945 0.337877 10.841289 - A12S 0.209557 0.969225 11.063445 - A13C -0.291470 2.621776 10.799452 - A14C 0.598829 3.709013 10.792420 - A15N 1.343696 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 - PAIRWISE POLARIZATION ENERGY -0.0006619368 - PAIRWISE DISPERSION ENERGY -0.0102862849 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382206 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 6.055028 4.315925 - A02C -5.527225 7.498121 4.530684 - A03C -6.037509 8.823271 4.568640 - A04S -7.763887 9.213124 4.374495 - A05C -8.204440 7.968811 3.186103 - A06C -7.690404 6.701179 3.155545 - A07C -8.088167 5.775548 2.158266 - A08N -8.415068 4.989623 1.354524 - A09C -9.181118 8.369411 2.243393 - A10N -10.030494 8.692486 1.507075 - A11N -5.177090 9.800473 4.778064 - A12S -3.653588 9.169124 5.000220 - A13C -4.154616 7.516573 4.736227 - A14C -3.264318 6.429336 4.729194 - A15N -2.519451 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 2.675578 1.747300 - A02C -2.612029 4.118671 1.532541 - A03C -2.101745 5.443821 1.494585 - A04S -0.375367 5.833674 1.688730 - A05C 0.065186 4.589361 2.877122 - A06C -0.448850 3.321729 2.907680 - A07C -0.051087 2.396098 3.904959 - A08N 0.275814 1.610173 4.708701 - A09C 1.041864 4.989961 3.819832 - A10N 1.891240 5.313036 4.556150 - A11N -2.962164 6.421023 1.285161 - A12S -4.485666 5.789674 1.063005 - A13C -3.984638 4.137123 1.326998 - A14C -4.874936 3.049886 1.334031 - A15N -5.619803 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 7.462772 -4.315925 - A02C 5.527225 6.019679 -4.530684 - A03C 6.037509 4.694529 -4.568640 - A04S 7.763887 4.304676 -4.374495 - A05C 8.204440 5.548989 -3.186103 - A06C 7.690404 6.816621 -3.155545 - A07C 8.088167 7.742252 -2.158266 - A08N 8.415068 8.528177 -1.354524 - A09C 9.181118 5.148389 -2.243393 - A10N 10.030494 4.825314 -1.507075 - A11N 5.177090 3.717327 -4.778064 - A12S 3.653588 4.348676 -5.000220 - A13C 4.154616 6.001227 -4.736227 - A14C 3.264318 7.088464 -4.729194 - A15N 2.519451 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 - PAIRWISE POLARIZATION ENERGY -0.0000012778 - PAIRWISE DISPERSION ENERGY -0.0000182021 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000439388 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 10.842222 -1.747300 - A02C 2.612029 9.399129 -1.532541 - A03C 2.101745 8.073979 -1.494585 - A04S 0.375367 7.684126 -1.688730 - A05C -0.065186 8.928439 -2.877122 - A06C 0.448850 10.196071 -2.907680 - A07C 0.051087 11.121702 -3.904959 - A08N -0.275814 11.907627 -4.708701 - A09C -1.041864 8.527839 -3.819832 - A10N -1.891240 8.204764 -4.556150 - A11N 2.962164 7.096777 -1.285161 - A12S 4.485666 7.728126 -1.063005 - A13C 3.984638 9.380677 -1.326998 - A14C 4.874936 10.467914 -1.334031 - A15N 5.619803 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 6.055028 16.442375 - A02C -9.803332 7.498121 16.657134 - A03C -10.313616 8.823271 16.695090 - A04S -12.039994 9.213124 16.500945 - A05C -12.480547 7.968811 15.312553 - A06C -11.966511 6.701179 15.281995 - A07C -12.364274 5.775548 14.284716 - A08N -12.691175 4.989623 13.480974 - A09C -13.457225 8.369411 14.369843 - A10N -14.306601 8.692486 13.633525 - A11N -9.453197 9.800473 16.904514 - A12S -7.929695 9.169124 17.126670 - A13C -8.430723 7.516573 16.862677 - A14C -7.540425 6.429336 16.855644 - A15N -6.795558 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 2.675578 13.873750 - A02C -6.888136 4.118671 13.658991 - A03C -6.377852 5.443821 13.621035 - A04S -4.651474 5.833674 13.815180 - A05C -4.210921 4.589361 15.003572 - A06C -4.724957 3.321729 15.034130 - A07C -4.327194 2.396098 16.031409 - A08N -4.000293 1.610173 16.835151 - A09C -3.234243 4.989961 15.946282 - A10N -2.384867 5.313036 16.682600 - A11N -7.238271 6.421023 13.411611 - A12S -8.761773 5.789674 13.189455 - A13C -8.260745 4.137123 13.453448 - A14C -9.151043 3.049886 13.460481 - A15N -9.895910 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 7.462772 7.810525 - A02C 1.251118 6.019679 7.595766 - A03C 1.761402 4.694529 7.557810 - A04S 3.487780 4.304677 7.751955 - A05C 3.928333 5.548990 8.940347 - A06C 3.414296 6.816622 8.970905 - A07C 3.812058 7.742253 9.968184 - A08N 4.138959 8.528178 10.771926 - A09C 4.905010 5.148391 9.883058 - A10N 5.754386 4.825316 10.619376 - A11N 0.900984 3.717327 7.348386 - A12S -0.622518 4.348675 7.126230 - A13C -0.121491 6.001226 7.390223 - A14C -1.011790 7.088463 7.397255 - A15N -1.756657 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 10.842222 10.379150 - A02C -1.664079 9.399129 10.593909 - A03C -2.174363 8.073979 10.631865 - A04S -3.900741 7.684127 10.437720 - A05C -4.341294 8.928440 9.249328 - A06C -3.827257 10.196072 9.218770 - A07C -4.225019 11.121703 8.221491 - A08N -4.551920 11.907628 7.417749 - A09C -5.317971 8.527841 8.306617 - A10N -6.167347 8.204766 7.570299 - A11N -1.313945 7.096777 10.841289 - A12S 0.209557 7.728125 11.063445 - A13C -0.291470 9.380676 10.799452 - A14C 0.598829 10.467913 10.792420 - A15N 1.343696 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 12.813928 4.315925 - A02C -5.527225 14.257021 4.530684 - A03C -6.037509 15.582171 4.568640 - A04S -7.763887 15.972024 4.374495 - A05C -8.204440 14.727711 3.186103 - A06C -7.690404 13.460079 3.155545 - A07C -8.088167 12.534448 2.158266 - A08N -8.415068 11.748523 1.354524 - A09C -9.181118 15.128311 2.243393 - A10N -10.030494 15.451386 1.507075 - A11N -5.177090 16.559373 4.778064 - A12S -3.653588 15.928024 5.000220 - A13C -4.154616 14.275473 4.736227 - A14C -3.264318 13.188236 4.729194 - A15N -2.519451 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 9.434478 1.747300 - A02C -2.612029 10.877571 1.532541 - A03C -2.101745 12.202721 1.494585 - A04S -0.375367 12.592574 1.688730 - A05C 0.065186 11.348261 2.877122 - A06C -0.448850 10.080629 2.907680 - A07C -0.051087 9.154998 3.904959 - A08N 0.275814 8.369073 4.708701 - A09C 1.041864 11.748861 3.819832 - A10N 1.891240 12.071936 4.556150 - A11N -2.962164 13.179923 1.285161 - A12S -4.485666 12.548574 1.063005 - A13C -3.984638 10.896023 1.326998 - A14C -4.874936 9.808786 1.334031 - A15N -5.619803 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 14.221672 -4.315925 - A02C 5.527225 12.778579 -4.530684 - A03C 6.037509 11.453429 -4.568640 - A04S 7.763887 11.063576 -4.374495 - A05C 8.204440 12.307889 -3.186103 - A06C 7.690404 13.575521 -3.155545 - A07C 8.088167 14.501152 -2.158266 - A08N 8.415068 15.287077 -1.354524 - A09C 9.181118 11.907289 -2.243393 - A10N 10.030494 11.584214 -1.507075 - A11N 5.177090 10.476227 -4.778064 - A12S 3.653588 11.107576 -5.000220 - A13C 4.154616 12.760127 -4.736227 - A14C 3.264318 13.847364 -4.729194 - A15N 2.519451 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 17.601122 -1.747300 - A02C 2.612029 16.158029 -1.532541 - A03C 2.101745 14.832879 -1.494585 - A04S 0.375367 14.443026 -1.688730 - A05C -0.065186 15.687339 -2.877122 - A06C 0.448850 16.954971 -2.907680 - A07C 0.051087 17.880602 -3.904959 - A08N -0.275814 18.666527 -4.708701 - A09C -1.041864 15.286739 -3.819832 - A10N -1.891240 14.963664 -4.556150 - A11N 2.962164 13.855677 -1.285161 - A12S 4.485666 14.487026 -1.063005 - A13C 3.984638 16.139577 -1.326998 - A14C 4.874936 17.226814 -1.334031 - A15N 5.619803 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 12.813928 16.442375 - A02C -9.803332 14.257021 16.657134 - A03C -10.313616 15.582171 16.695090 - A04S -12.039994 15.972024 16.500945 - A05C -12.480547 14.727711 15.312553 - A06C -11.966511 13.460079 15.281995 - A07C -12.364274 12.534448 14.284716 - A08N -12.691175 11.748523 13.480974 - A09C -13.457225 15.128311 14.369843 - A10N -14.306601 15.451386 13.633525 - A11N -9.453197 16.559373 16.904514 - A12S -7.929695 15.928024 17.126670 - A13C -8.430723 14.275473 16.862677 - A14C -7.540425 13.188236 16.855644 - A15N -6.795558 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 9.434478 13.873750 - A02C -6.888136 10.877571 13.658991 - A03C -6.377852 12.202721 13.621035 - A04S -4.651474 12.592574 13.815180 - A05C -4.210921 11.348261 15.003572 - A06C -4.724957 10.080629 15.034130 - A07C -4.327194 9.154998 16.031409 - A08N -4.000293 8.369073 16.835151 - A09C -3.234243 11.748861 15.946282 - A10N -2.384867 12.071936 16.682600 - A11N -7.238271 13.179923 13.411611 - A12S -8.761773 12.548574 13.189455 - A13C -8.260745 10.896023 13.453448 - A14C -9.151043 9.808786 13.460481 - A15N -9.895910 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 14.221672 7.810525 - A02C 1.251118 12.778579 7.595766 - A03C 1.761402 11.453429 7.557810 - A04S 3.487780 11.063577 7.751955 - A05C 3.928333 12.307890 8.940347 - A06C 3.414296 13.575522 8.970905 - A07C 3.812058 14.501153 9.968184 - A08N 4.138959 15.287078 10.771926 - A09C 4.905010 11.907291 9.883058 - A10N 5.754386 11.584216 10.619376 - A11N 0.900984 10.476227 7.348386 - A12S -0.622518 11.107575 7.126230 - A13C -0.121491 12.760126 7.390223 - A14C -1.011790 13.847363 7.397255 - A15N -1.756657 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 17.601122 10.379150 - A02C -1.664079 16.158029 10.593909 - A03C -2.174363 14.832879 10.631865 - A04S -3.900741 14.443027 10.437720 - A05C -4.341294 15.687340 9.249328 - A06C -3.827257 16.954972 9.218770 - A07C -4.225019 17.880603 8.221491 - A08N -4.551920 18.666528 7.417749 - A09C -5.317971 15.286741 8.306617 - A10N -6.167347 14.963666 7.570299 - A11N -1.313945 13.855677 10.841289 - A12S 0.209557 14.487025 11.063445 - A13C -0.291470 16.139576 10.799452 - A14C 0.598829 17.226813 10.792420 - A15N 1.343696 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 19.572828 4.315925 - A02C -5.527225 21.015921 4.530684 - A03C -6.037509 22.341071 4.568640 - A04S -7.763887 22.730924 4.374495 - A05C -8.204440 21.486611 3.186103 - A06C -7.690404 20.218979 3.155545 - A07C -8.088167 19.293348 2.158266 - A08N -8.415068 18.507423 1.354524 - A09C -9.181118 21.887211 2.243393 - A10N -10.030494 22.210286 1.507075 - A11N -5.177090 23.318273 4.778064 - A12S -3.653588 22.686924 5.000220 - A13C -4.154616 21.034373 4.736227 - A14C -3.264318 19.947136 4.729194 - A15N -2.519451 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 16.193378 1.747300 - A02C -2.612029 17.636471 1.532541 - A03C -2.101745 18.961621 1.494585 - A04S -0.375367 19.351474 1.688730 - A05C 0.065186 18.107161 2.877122 - A06C -0.448850 16.839529 2.907680 - A07C -0.051087 15.913898 3.904959 - A08N 0.275814 15.127973 4.708701 - A09C 1.041864 18.507761 3.819832 - A10N 1.891240 18.830836 4.556150 - A11N -2.962164 19.938823 1.285161 - A12S -4.485666 19.307474 1.063005 - A13C -3.984638 17.654923 1.326998 - A14C -4.874936 16.567686 1.334031 - A15N -5.619803 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 20.980572 -4.315925 - A02C 5.527225 19.537479 -4.530684 - A03C 6.037509 18.212329 -4.568640 - A04S 7.763887 17.822476 -4.374495 - A05C 8.204440 19.066789 -3.186103 - A06C 7.690404 20.334421 -3.155545 - A07C 8.088167 21.260052 -2.158266 - A08N 8.415068 22.045977 -1.354524 - A09C 9.181118 18.666189 -2.243393 - A10N 10.030494 18.343114 -1.507075 - A11N 5.177090 17.235127 -4.778064 - A12S 3.653588 17.866476 -5.000220 - A13C 4.154616 19.519027 -4.736227 - A14C 3.264318 20.606264 -4.729194 - A15N 2.519451 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 - PAIRWISE POLARIZATION ENERGY -0.0000052238 - PAIRWISE DISPERSION ENERGY -0.0000119700 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000730222 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 24.360022 -1.747300 - A02C 2.612029 22.916929 -1.532541 - A03C 2.101745 21.591779 -1.494585 - A04S 0.375367 21.201926 -1.688730 - A05C -0.065186 22.446239 -2.877122 - A06C 0.448850 23.713871 -2.907680 - A07C 0.051087 24.639502 -3.904959 - A08N -0.275814 25.425427 -4.708701 - A09C -1.041864 22.045639 -3.819832 - A10N -1.891240 21.722564 -4.556150 - A11N 2.962164 20.614577 -1.285161 - A12S 4.485666 21.245926 -1.063005 - A13C 3.984638 22.898477 -1.326998 - A14C 4.874936 23.985714 -1.334031 - A15N 5.619803 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 19.572828 16.442375 - A02C -9.803332 21.015921 16.657134 - A03C -10.313616 22.341071 16.695090 - A04S -12.039994 22.730924 16.500945 - A05C -12.480547 21.486611 15.312553 - A06C -11.966511 20.218979 15.281995 - A07C -12.364274 19.293348 14.284716 - A08N -12.691175 18.507423 13.480974 - A09C -13.457225 21.887211 14.369843 - A10N -14.306601 22.210286 13.633525 - A11N -9.453197 23.318273 16.904514 - A12S -7.929695 22.686924 17.126670 - A13C -8.430723 21.034373 16.862677 - A14C -7.540425 19.947136 16.855644 - A15N -6.795558 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 16.193378 13.873750 - A02C -6.888136 17.636471 13.658991 - A03C -6.377852 18.961621 13.621035 - A04S -4.651474 19.351474 13.815180 - A05C -4.210921 18.107161 15.003572 - A06C -4.724957 16.839529 15.034130 - A07C -4.327194 15.913898 16.031409 - A08N -4.000293 15.127973 16.835151 - A09C -3.234243 18.507761 15.946282 - A10N -2.384867 18.830836 16.682600 - A11N -7.238271 19.938823 13.411611 - A12S -8.761773 19.307474 13.189455 - A13C -8.260745 17.654923 13.453448 - A14C -9.151043 16.567686 13.460481 - A15N -9.895910 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 20.980572 7.810525 - A02C 1.251118 19.537479 7.595766 - A03C 1.761402 18.212329 7.557810 - A04S 3.487780 17.822477 7.751955 - A05C 3.928333 19.066790 8.940347 - A06C 3.414296 20.334422 8.970905 - A07C 3.812058 21.260053 9.968184 - A08N 4.138959 22.045978 10.771926 - A09C 4.905010 18.666191 9.883058 - A10N 5.754386 18.343116 10.619376 - A11N 0.900984 17.235127 7.348386 - A12S -0.622518 17.866475 7.126230 - A13C -0.121491 19.519026 7.390223 - A14C -1.011790 20.606263 7.397255 - A15N -1.756657 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 24.360022 10.379150 - A02C -1.664079 22.916929 10.593909 - A03C -2.174363 21.591779 10.631865 - A04S -3.900741 21.201927 10.437720 - A05C -4.341294 22.446240 9.249328 - A06C -3.827257 23.713872 9.218770 - A07C -4.225019 24.639503 8.221491 - A08N -4.551920 25.425428 7.417749 - A09C -5.317971 22.045641 8.306617 - A10N -6.167347 21.722566 7.570299 - A11N -1.313945 20.614577 10.841289 - A12S 0.209557 21.245925 11.063445 - A13C -0.291470 22.898476 10.799452 - A14C 0.598829 23.985713 10.792420 - A15N 1.343696 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 - PAIRWISE POLARIZATION ENERGY -0.0010313923 - PAIRWISE DISPERSION ENERGY -0.0036105593 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487114 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 -0.703872 4.315925 - A02C 6.475175 0.739221 4.530684 - A03C 5.964891 2.064371 4.568640 - A04S 4.238513 2.454224 4.374495 - A05C 3.797960 1.209911 3.186103 - A06C 4.311996 -0.057721 3.155545 - A07C 3.914233 -0.983352 2.158266 - A08N 3.587332 -1.769277 1.354524 - A09C 2.821282 1.610511 2.243393 - A10N 1.971906 1.933586 1.507075 - A11N 6.825310 3.041573 4.778064 - A12S 8.348812 2.410224 5.000220 - A13C 7.847784 0.757673 4.736227 - A14C 8.738082 -0.329564 4.729194 - A15N 9.482949 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 -4.083322 1.747300 - A02C 9.390371 -2.640229 1.532541 - A03C 9.900655 -1.315079 1.494585 - A04S 11.627033 -0.925226 1.688730 - A05C 12.067586 -2.169539 2.877122 - A06C 11.553550 -3.437171 2.907680 - A07C 11.951313 -4.362802 3.904959 - A08N 12.278214 -5.148727 4.708701 - A09C 13.044264 -1.768939 3.819832 - A10N 13.893640 -1.445864 4.556150 - A11N 9.040236 -0.337877 1.285161 - A12S 7.516734 -0.969226 1.063005 - A13C 8.017762 -2.621777 1.326998 - A14C 7.127464 -3.709014 1.334031 - A15N 6.382597 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 0.703872 -4.315925 - A02C 17.529625 -0.739221 -4.530684 - A03C 18.039909 -2.064371 -4.568640 - A04S 19.766287 -2.454224 -4.374495 - A05C 20.206840 -1.209911 -3.186103 - A06C 19.692804 0.057721 -3.155545 - A07C 20.090567 0.983352 -2.158266 - A08N 20.417468 1.769277 -1.354524 - A09C 21.183518 -1.610511 -2.243393 - A10N 22.032894 -1.933586 -1.507075 - A11N 17.179490 -3.041573 -4.778064 - A12S 15.655988 -2.410224 -5.000220 - A13C 16.157016 -0.757673 -4.736227 - A14C 15.266718 0.329564 -4.729194 - A15N 14.521851 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 4.083322 -1.747300 - A02C 14.614429 2.640229 -1.532541 - A03C 14.104145 1.315079 -1.494585 - A04S 12.377767 0.925226 -1.688730 - A05C 11.937214 2.169539 -2.877122 - A06C 12.451250 3.437171 -2.907680 - A07C 12.053487 4.362802 -3.904959 - A08N 11.726586 5.148727 -4.708701 - A09C 10.960536 1.768939 -3.819832 - A10N 10.111160 1.445864 -4.556150 - A11N 14.964564 0.337877 -1.285161 - A12S 16.488066 0.969226 -1.063005 - A13C 15.987038 2.621777 -1.326998 - A14C 16.877336 3.709014 -1.334031 - A15N 17.622203 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 - PAIRWISE POLARIZATION ENERGY -0.0006619356 - PAIRWISE DISPERSION ENERGY -0.0102862817 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382180 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 -0.703872 16.442375 - A02C 2.199068 0.739221 16.657134 - A03C 1.688784 2.064371 16.695090 - A04S -0.037594 2.454224 16.500945 - A05C -0.478147 1.209911 15.312553 - A06C 0.035889 -0.057721 15.281995 - A07C -0.361874 -0.983352 14.284716 - A08N -0.688775 -1.769277 13.480974 - A09C -1.454825 1.610511 14.369843 - A10N -2.304201 1.933586 13.633525 - A11N 2.549203 3.041573 16.904514 - A12S 4.072705 2.410224 17.126670 - A13C 3.571677 0.757673 16.862677 - A14C 4.461975 -0.329564 16.855644 - A15N 5.206842 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 -4.083322 13.873750 - A02C 5.114264 -2.640229 13.658991 - A03C 5.624548 -1.315079 13.621035 - A04S 7.350926 -0.925226 13.815180 - A05C 7.791479 -2.169539 15.003572 - A06C 7.277443 -3.437171 15.034130 - A07C 7.675206 -4.362802 16.031409 - A08N 8.002107 -5.148727 16.835151 - A09C 8.768157 -1.768939 15.946282 - A10N 9.617533 -1.445864 16.682600 - A11N 4.764129 -0.337877 13.411611 - A12S 3.240627 -0.969226 13.189455 - A13C 3.741655 -2.621777 13.453448 - A14C 2.851357 -3.709014 13.460481 - A15N 2.106490 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 0.703872 7.810525 - A02C 13.253518 -0.739221 7.595766 - A03C 13.763802 -2.064371 7.557810 - A04S 15.490180 -2.454223 7.751955 - A05C 15.930733 -1.209910 8.940347 - A06C 15.416696 0.057722 8.970905 - A07C 15.814458 0.983353 9.968184 - A08N 16.141359 1.769278 10.771926 - A09C 16.907410 -1.610509 9.883058 - A10N 17.756786 -1.933584 10.619376 - A11N 12.903384 -3.041573 7.348386 - A12S 11.379882 -2.410225 7.126230 - A13C 11.880909 -0.757674 7.390223 - A14C 10.990610 0.329563 7.397255 - A15N 10.245743 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 4.083322 10.379150 - A02C 10.338321 2.640229 10.593909 - A03C 9.828037 1.315079 10.631865 - A04S 8.101659 0.925227 10.437720 - A05C 7.661106 2.169540 9.249328 - A06C 8.175143 3.437172 9.218770 - A07C 7.777381 4.362803 8.221491 - A08N 7.450480 5.148728 7.417749 - A09C 6.684429 1.768941 8.306617 - A10N 5.835053 1.445866 7.570299 - A11N 10.688455 0.337877 10.841289 - A12S 12.211957 0.969225 11.063445 - A13C 11.710930 2.621776 10.799452 - A14C 12.601229 3.709013 10.792420 - A15N 13.346096 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064008 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068512 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 6.055028 4.315925 - A02C 6.475175 7.498121 4.530684 - A03C 5.964891 8.823271 4.568640 - A04S 4.238513 9.213124 4.374495 - A05C 3.797960 7.968811 3.186103 - A06C 4.311996 6.701179 3.155545 - A07C 3.914233 5.775548 2.158266 - A08N 3.587332 4.989623 1.354524 - A09C 2.821282 8.369411 2.243393 - A10N 1.971906 8.692486 1.507075 - A11N 6.825310 9.800473 4.778064 - A12S 8.348812 9.169124 5.000220 - A13C 7.847784 7.516573 4.736227 - A14C 8.738082 6.429336 4.729194 - A15N 9.482949 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 2.675578 1.747300 - A02C 9.390371 4.118671 1.532541 - A03C 9.900655 5.443821 1.494585 - A04S 11.627033 5.833674 1.688730 - A05C 12.067586 4.589361 2.877122 - A06C 11.553550 3.321729 2.907680 - A07C 11.951313 2.396098 3.904959 - A08N 12.278214 1.610173 4.708701 - A09C 13.044264 4.989961 3.819832 - A10N 13.893640 5.313036 4.556150 - A11N 9.040236 6.421023 1.285161 - A12S 7.516734 5.789674 1.063005 - A13C 8.017762 4.137123 1.326998 - A14C 7.127464 3.049886 1.334031 - A15N 6.382597 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 7.462772 -4.315925 - A02C 17.529625 6.019679 -4.530684 - A03C 18.039909 4.694529 -4.568640 - A04S 19.766287 4.304676 -4.374495 - A05C 20.206840 5.548989 -3.186103 - A06C 19.692804 6.816621 -3.155545 - A07C 20.090567 7.742252 -2.158266 - A08N 20.417468 8.528177 -1.354524 - A09C 21.183518 5.148389 -2.243393 - A10N 22.032894 4.825314 -1.507075 - A11N 17.179490 3.717327 -4.778064 - A12S 15.655988 4.348676 -5.000220 - A13C 16.157016 6.001227 -4.736227 - A14C 15.266718 7.088464 -4.729194 - A15N 14.521851 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 10.842222 -1.747300 - A02C 14.614429 9.399129 -1.532541 - A03C 14.104145 8.073979 -1.494585 - A04S 12.377767 7.684126 -1.688730 - A05C 11.937214 8.928439 -2.877122 - A06C 12.451250 10.196071 -2.907680 - A07C 12.053487 11.121702 -3.904959 - A08N 11.726586 11.907627 -4.708701 - A09C 10.960536 8.527839 -3.819832 - A10N 10.111160 8.204764 -4.556150 - A11N 14.964564 7.096777 -1.285161 - A12S 16.488066 7.728126 -1.063005 - A13C 15.987038 9.380677 -1.326998 - A14C 16.877336 10.467914 -1.334031 - A15N 17.622203 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 6.055028 16.442375 - A02C 2.199068 7.498121 16.657134 - A03C 1.688784 8.823271 16.695090 - A04S -0.037594 9.213124 16.500945 - A05C -0.478147 7.968811 15.312553 - A06C 0.035889 6.701179 15.281995 - A07C -0.361874 5.775548 14.284716 - A08N -0.688775 4.989623 13.480974 - A09C -1.454825 8.369411 14.369843 - A10N -2.304201 8.692486 13.633525 - A11N 2.549203 9.800473 16.904514 - A12S 4.072705 9.169124 17.126670 - A13C 3.571677 7.516573 16.862677 - A14C 4.461975 6.429336 16.855644 - A15N 5.206842 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 2.675578 13.873750 - A02C 5.114264 4.118671 13.658991 - A03C 5.624548 5.443821 13.621035 - A04S 7.350926 5.833674 13.815180 - A05C 7.791479 4.589361 15.003572 - A06C 7.277443 3.321729 15.034130 - A07C 7.675206 2.396098 16.031409 - A08N 8.002107 1.610173 16.835151 - A09C 8.768157 4.989961 15.946282 - A10N 9.617533 5.313036 16.682600 - A11N 4.764129 6.421023 13.411611 - A12S 3.240627 5.789674 13.189455 - A13C 3.741655 4.137123 13.453448 - A14C 2.851357 3.049886 13.460481 - A15N 2.106490 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 7.462772 7.810525 - A02C 13.253518 6.019679 7.595766 - A03C 13.763802 4.694529 7.557810 - A04S 15.490180 4.304677 7.751955 - A05C 15.930733 5.548990 8.940347 - A06C 15.416696 6.816622 8.970905 - A07C 15.814458 7.742253 9.968184 - A08N 16.141359 8.528178 10.771926 - A09C 16.907410 5.148391 9.883058 - A10N 17.756786 4.825316 10.619376 - A11N 12.903384 3.717327 7.348386 - A12S 11.379882 4.348675 7.126230 - A13C 11.880909 6.001226 7.390223 - A14C 10.990610 7.088463 7.397255 - A15N 10.245743 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 10.842222 10.379150 - A02C 10.338321 9.399129 10.593909 - A03C 9.828037 8.073979 10.631865 - A04S 8.101659 7.684127 10.437720 - A05C 7.661106 8.928440 9.249328 - A06C 8.175143 10.196072 9.218770 - A07C 7.777381 11.121703 8.221491 - A08N 7.450480 11.907628 7.417749 - A09C 6.684429 8.527841 8.306617 - A10N 5.835053 8.204766 7.570299 - A11N 10.688455 7.096777 10.841289 - A12S 12.211957 7.728125 11.063445 - A13C 11.710930 9.380676 10.799452 - A14C 12.601229 10.467913 10.792420 - A15N 13.346096 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 12.813928 4.315925 - A02C 6.475175 14.257021 4.530684 - A03C 5.964891 15.582171 4.568640 - A04S 4.238513 15.972024 4.374495 - A05C 3.797960 14.727711 3.186103 - A06C 4.311996 13.460079 3.155545 - A07C 3.914233 12.534448 2.158266 - A08N 3.587332 11.748523 1.354524 - A09C 2.821282 15.128311 2.243393 - A10N 1.971906 15.451386 1.507075 - A11N 6.825310 16.559373 4.778064 - A12S 8.348812 15.928024 5.000220 - A13C 7.847784 14.275473 4.736227 - A14C 8.738082 13.188236 4.729194 - A15N 9.482949 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 9.434478 1.747300 - A02C 9.390371 10.877571 1.532541 - A03C 9.900655 12.202721 1.494585 - A04S 11.627033 12.592574 1.688730 - A05C 12.067586 11.348261 2.877122 - A06C 11.553550 10.080629 2.907680 - A07C 11.951313 9.154998 3.904959 - A08N 12.278214 8.369073 4.708701 - A09C 13.044264 11.748861 3.819832 - A10N 13.893640 12.071936 4.556150 - A11N 9.040236 13.179923 1.285161 - A12S 7.516734 12.548574 1.063005 - A13C 8.017762 10.896023 1.326998 - A14C 7.127464 9.808786 1.334031 - A15N 6.382597 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 14.221672 -4.315925 - A02C 17.529625 12.778579 -4.530684 - A03C 18.039909 11.453429 -4.568640 - A04S 19.766287 11.063576 -4.374495 - A05C 20.206840 12.307889 -3.186103 - A06C 19.692804 13.575521 -3.155545 - A07C 20.090567 14.501152 -2.158266 - A08N 20.417468 15.287077 -1.354524 - A09C 21.183518 11.907289 -2.243393 - A10N 22.032894 11.584214 -1.507075 - A11N 17.179490 10.476227 -4.778064 - A12S 15.655988 11.107576 -5.000220 - A13C 16.157016 12.760127 -4.736227 - A14C 15.266718 13.847364 -4.729194 - A15N 14.521851 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 17.601122 -1.747300 - A02C 14.614429 16.158029 -1.532541 - A03C 14.104145 14.832879 -1.494585 - A04S 12.377767 14.443026 -1.688730 - A05C 11.937214 15.687339 -2.877122 - A06C 12.451250 16.954971 -2.907680 - A07C 12.053487 17.880602 -3.904959 - A08N 11.726586 18.666527 -4.708701 - A09C 10.960536 15.286739 -3.819832 - A10N 10.111160 14.963664 -4.556150 - A11N 14.964564 13.855677 -1.285161 - A12S 16.488066 14.487026 -1.063005 - A13C 15.987038 16.139577 -1.326998 - A14C 16.877336 17.226814 -1.334031 - A15N 17.622203 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 12.813928 16.442375 - A02C 2.199068 14.257021 16.657134 - A03C 1.688784 15.582171 16.695090 - A04S -0.037594 15.972024 16.500945 - A05C -0.478147 14.727711 15.312553 - A06C 0.035889 13.460079 15.281995 - A07C -0.361874 12.534448 14.284716 - A08N -0.688775 11.748523 13.480974 - A09C -1.454825 15.128311 14.369843 - A10N -2.304201 15.451386 13.633525 - A11N 2.549203 16.559373 16.904514 - A12S 4.072705 15.928024 17.126670 - A13C 3.571677 14.275473 16.862677 - A14C 4.461975 13.188236 16.855644 - A15N 5.206842 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 9.434478 13.873750 - A02C 5.114264 10.877571 13.658991 - A03C 5.624548 12.202721 13.621035 - A04S 7.350926 12.592574 13.815180 - A05C 7.791479 11.348261 15.003572 - A06C 7.277443 10.080629 15.034130 - A07C 7.675206 9.154998 16.031409 - A08N 8.002107 8.369073 16.835151 - A09C 8.768157 11.748861 15.946282 - A10N 9.617533 12.071936 16.682600 - A11N 4.764129 13.179923 13.411611 - A12S 3.240627 12.548574 13.189455 - A13C 3.741655 10.896023 13.453448 - A14C 2.851357 9.808786 13.460481 - A15N 2.106490 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 14.221672 7.810525 - A02C 13.253518 12.778579 7.595766 - A03C 13.763802 11.453429 7.557810 - A04S 15.490180 11.063577 7.751955 - A05C 15.930733 12.307890 8.940347 - A06C 15.416696 13.575522 8.970905 - A07C 15.814458 14.501153 9.968184 - A08N 16.141359 15.287078 10.771926 - A09C 16.907410 11.907291 9.883058 - A10N 17.756786 11.584216 10.619376 - A11N 12.903384 10.476227 7.348386 - A12S 11.379882 11.107575 7.126230 - A13C 11.880909 12.760126 7.390223 - A14C 10.990610 13.847363 7.397255 - A15N 10.245743 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 17.601122 10.379150 - A02C 10.338321 16.158029 10.593909 - A03C 9.828037 14.832879 10.631865 - A04S 8.101659 14.443027 10.437720 - A05C 7.661106 15.687340 9.249328 - A06C 8.175143 16.954972 9.218770 - A07C 7.777381 17.880603 8.221491 - A08N 7.450480 18.666528 7.417749 - A09C 6.684429 15.286741 8.306617 - A10N 5.835053 14.963666 7.570299 - A11N 10.688455 13.855677 10.841289 - A12S 12.211957 14.487025 11.063445 - A13C 11.710930 16.139576 10.799452 - A14C 12.601229 17.226813 10.792420 - A15N 13.346096 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 19.572828 4.315925 - A02C 6.475175 21.015921 4.530684 - A03C 5.964891 22.341071 4.568640 - A04S 4.238513 22.730924 4.374495 - A05C 3.797960 21.486611 3.186103 - A06C 4.311996 20.218979 3.155545 - A07C 3.914233 19.293348 2.158266 - A08N 3.587332 18.507423 1.354524 - A09C 2.821282 21.887211 2.243393 - A10N 1.971906 22.210286 1.507075 - A11N 6.825310 23.318273 4.778064 - A12S 8.348812 22.686924 5.000220 - A13C 7.847784 21.034373 4.736227 - A14C 8.738082 19.947136 4.729194 - A15N 9.482949 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 16.193378 1.747300 - A02C 9.390371 17.636471 1.532541 - A03C 9.900655 18.961621 1.494585 - A04S 11.627033 19.351474 1.688730 - A05C 12.067586 18.107161 2.877122 - A06C 11.553550 16.839529 2.907680 - A07C 11.951313 15.913898 3.904959 - A08N 12.278214 15.127973 4.708701 - A09C 13.044264 18.507761 3.819832 - A10N 13.893640 18.830836 4.556150 - A11N 9.040236 19.938823 1.285161 - A12S 7.516734 19.307474 1.063005 - A13C 8.017762 17.654923 1.326998 - A14C 7.127464 16.567686 1.334031 - A15N 6.382597 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 20.980572 -4.315925 - A02C 17.529625 19.537479 -4.530684 - A03C 18.039909 18.212329 -4.568640 - A04S 19.766287 17.822476 -4.374495 - A05C 20.206840 19.066789 -3.186103 - A06C 19.692804 20.334421 -3.155545 - A07C 20.090567 21.260052 -2.158266 - A08N 20.417468 22.045977 -1.354524 - A09C 21.183518 18.666189 -2.243393 - A10N 22.032894 18.343114 -1.507075 - A11N 17.179490 17.235127 -4.778064 - A12S 15.655988 17.866476 -5.000220 - A13C 16.157016 19.519027 -4.736227 - A14C 15.266718 20.606264 -4.729194 - A15N 14.521851 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 24.360022 -1.747300 - A02C 14.614429 22.916929 -1.532541 - A03C 14.104145 21.591779 -1.494585 - A04S 12.377767 21.201926 -1.688730 - A05C 11.937214 22.446239 -2.877122 - A06C 12.451250 23.713871 -2.907680 - A07C 12.053487 24.639502 -3.904959 - A08N 11.726586 25.425427 -4.708701 - A09C 10.960536 22.045639 -3.819832 - A10N 10.111160 21.722564 -4.556150 - A11N 14.964564 20.614577 -1.285161 - A12S 16.488066 21.245926 -1.063005 - A13C 15.987038 22.898477 -1.326998 - A14C 16.877336 23.985714 -1.334031 - A15N 17.622203 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 - PAIRWISE POLARIZATION ENERGY -0.0010314033 - PAIRWISE DISPERSION ENERGY -0.0036105715 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487565 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 19.572828 16.442375 - A02C 2.199068 21.015921 16.657134 - A03C 1.688784 22.341071 16.695090 - A04S -0.037594 22.730924 16.500945 - A05C -0.478147 21.486611 15.312553 - A06C 0.035889 20.218979 15.281995 - A07C -0.361874 19.293348 14.284716 - A08N -0.688775 18.507423 13.480974 - A09C -1.454825 21.887211 14.369843 - A10N -2.304201 22.210286 13.633525 - A11N 2.549203 23.318273 16.904514 - A12S 4.072705 22.686924 17.126670 - A13C 3.571677 21.034373 16.862677 - A14C 4.461975 19.947136 16.855644 - A15N 5.206842 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 16.193378 13.873750 - A02C 5.114264 17.636471 13.658991 - A03C 5.624548 18.961621 13.621035 - A04S 7.350926 19.351474 13.815180 - A05C 7.791479 18.107161 15.003572 - A06C 7.277443 16.839529 15.034130 - A07C 7.675206 15.913898 16.031409 - A08N 8.002107 15.127973 16.835151 - A09C 8.768157 18.507761 15.946282 - A10N 9.617533 18.830836 16.682600 - A11N 4.764129 19.938823 13.411611 - A12S 3.240627 19.307474 13.189455 - A13C 3.741655 17.654923 13.453448 - A14C 2.851357 16.567686 13.460481 - A15N 2.106490 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 20.980572 7.810525 - A02C 13.253518 19.537479 7.595766 - A03C 13.763802 18.212329 7.557810 - A04S 15.490180 17.822477 7.751955 - A05C 15.930733 19.066790 8.940347 - A06C 15.416696 20.334422 8.970905 - A07C 15.814458 21.260053 9.968184 - A08N 16.141359 22.045978 10.771926 - A09C 16.907410 18.666191 9.883058 - A10N 17.756786 18.343116 10.619376 - A11N 12.903384 17.235127 7.348386 - A12S 11.379882 17.866475 7.126230 - A13C 11.880909 19.519026 7.390223 - A14C 10.990610 20.606263 7.397255 - A15N 10.245743 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 24.360022 10.379150 - A02C 10.338321 22.916929 10.593909 - A03C 9.828037 21.591779 10.631865 - A04S 8.101659 21.201927 10.437720 - A05C 7.661106 22.446240 9.249328 - A06C 8.175143 23.713872 9.218770 - A07C 7.777381 24.639503 8.221491 - A08N 7.450480 25.425428 7.417749 - A09C 6.684429 22.045641 8.306617 - A10N 5.835053 21.722566 7.570299 - A11N 10.688455 20.614577 10.841289 - A12S 12.211957 21.245925 11.063445 - A13C 11.710930 22.898476 10.799452 - A14C 12.601229 23.985713 10.792420 - A15N 13.346096 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0314930783 - LATTICE POLARIZATION ENERGY -0.0042380789 - LATTICE DISPERSION ENERGY -0.0468152806 - LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0771695994 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:37 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2pw_printout.out.x b/tests/symm_2pw_printout.out.x deleted file mode 100644 index e79c27f0..00000000 --- a/tests/symm_2pw_printout.out.x +++ /dev/null @@ -1,3892 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type sp -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 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-4.374495 -A05C 20.206840 19.066789 -3.186103 -A06C 19.692804 20.334421 -3.155545 -A07C 20.090567 21.260052 -2.158266 -A08N 20.417468 22.045977 -1.354524 -A09C 21.183518 18.666189 -2.243393 -A10N 22.032894 18.343114 -1.507075 -A11N 17.179490 17.235127 -4.778064 -A12S 15.655988 17.866476 -5.000220 -A13C 16.157016 19.519027 -4.736227 -A14C 15.266718 20.606264 -4.729194 -A15N 14.521851 21.507293 -4.697544 -A01S 13.632627 24.360022 -1.747300 -A02C 14.614429 22.916929 -1.532541 -A03C 14.104145 21.591779 -1.494585 -A04S 12.377767 21.201926 -1.688730 -A05C 11.937214 22.446239 -2.877122 -A06C 12.451250 23.713871 -2.907680 -A07C 12.053487 24.639502 -3.904959 -A08N 11.726586 25.425427 -4.708701 -A09C 10.960536 22.045639 -3.819832 -A10N 10.111160 21.722564 -4.556150 -A11N 14.964564 20.614577 -1.285161 -A12S 16.488066 21.245926 -1.063005 -A13C 15.987038 22.898477 -1.326998 -A14C 16.877336 23.985714 -1.334031 -A15N 17.622203 24.886743 -1.365681 -A01S 1.217266 19.572828 16.442375 -A02C 2.199068 21.015921 16.657134 -A03C 1.688784 22.341071 16.695090 -A04S -0.037594 22.730924 16.500945 -A05C -0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 -4.083322 1.747300 - A02C -2.612029 -2.640229 1.532541 - A03C -2.101745 -1.315079 1.494585 - A04S -0.375367 -0.925226 1.688730 - A05C 0.065186 -2.169539 2.877122 - A06C -0.448850 -3.437171 2.907680 - A07C -0.051087 -4.362802 3.904959 - A08N 0.275814 -5.148727 4.708701 - A09C 1.041864 -1.768939 3.819832 - A10N 1.891240 -1.445864 4.556150 - A11N -2.962164 -0.337877 1.285161 - A12S -4.485666 -0.969226 1.063005 - A13C -3.984638 -2.621777 1.326998 - A14C -4.874936 -3.709014 1.334031 - A15N -5.619803 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 0.703872 -4.315925 - A02C 5.527225 -0.739221 -4.530684 - A03C 6.037509 -2.064371 -4.568640 - A04S 7.763887 -2.454224 -4.374495 - A05C 8.204440 -1.209911 -3.186103 - A06C 7.690404 0.057721 -3.155545 - A07C 8.088167 0.983352 -2.158266 - A08N 8.415068 1.769277 -1.354524 - A09C 9.181118 -1.610511 -2.243393 - A10N 10.030494 -1.933586 -1.507075 - A11N 5.177090 -3.041573 -4.778064 - A12S 3.653588 -2.410224 -5.000220 - A13C 4.154616 -0.757673 -4.736227 - A14C 3.264318 0.329564 -4.729194 - A15N 2.519451 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 - PAIRWISE POLARIZATION ENERGY -0.0000179945 - PAIRWISE DISPERSION ENERGY -0.0000258013 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0001957633 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 4.083322 -1.747300 - A02C 2.612029 2.640229 -1.532541 - A03C 2.101745 1.315079 -1.494585 - A04S 0.375367 0.925226 -1.688730 - A05C -0.065186 2.169539 -2.877122 - A06C 0.448850 3.437171 -2.907680 - A07C 0.051087 4.362802 -3.904959 - A08N -0.275814 5.148727 -4.708701 - A09C -1.041864 1.768939 -3.819832 - A10N -1.891240 1.445864 -4.556150 - A11N 2.962164 0.337877 -1.285161 - A12S 4.485666 0.969226 -1.063005 - A13C 3.984638 2.621777 -1.326998 - A14C 4.874936 3.709014 -1.334031 - A15N 5.619803 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064007 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068511 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 -0.703872 16.442375 - A02C -9.803332 0.739221 16.657134 - A03C -10.313616 2.064371 16.695090 - A04S -12.039994 2.454224 16.500945 - A05C -12.480547 1.209911 15.312553 - A06C -11.966511 -0.057721 15.281995 - A07C -12.364274 -0.983352 14.284716 - A08N -12.691175 -1.769277 13.480974 - A09C -13.457225 1.610511 14.369843 - A10N -14.306601 1.933586 13.633525 - A11N -9.453197 3.041573 16.904514 - A12S -7.929695 2.410224 17.126670 - A13C -8.430723 0.757673 16.862677 - A14C -7.540425 -0.329564 16.855644 - A15N -6.795558 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 -4.083322 13.873750 - A02C -6.888136 -2.640229 13.658991 - A03C -6.377852 -1.315079 13.621035 - A04S -4.651474 -0.925226 13.815180 - A05C -4.210921 -2.169539 15.003572 - A06C -4.724957 -3.437171 15.034130 - A07C -4.327194 -4.362802 16.031409 - A08N -4.000293 -5.148727 16.835151 - A09C -3.234243 -1.768939 15.946282 - A10N -2.384867 -1.445864 16.682600 - A11N -7.238271 -0.337877 13.411611 - A12S -8.761773 -0.969226 13.189455 - A13C -8.260745 -2.621777 13.453448 - A14C -9.151043 -3.709014 13.460481 - A15N -9.895910 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 0.703872 7.810525 - A02C 1.251118 -0.739221 7.595766 - A03C 1.761402 -2.064371 7.557810 - A04S 3.487780 -2.454223 7.751955 - A05C 3.928333 -1.209910 8.940347 - A06C 3.414296 0.057722 8.970905 - A07C 3.812058 0.983353 9.968184 - A08N 4.138959 1.769278 10.771926 - A09C 4.905010 -1.610509 9.883058 - A10N 5.754386 -1.933584 10.619376 - A11N 0.900984 -3.041573 7.348386 - A12S -0.622518 -2.410225 7.126230 - A13C -0.121491 -0.757674 7.390223 - A14C -1.011790 0.329563 7.397255 - A15N -1.756657 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 4.083322 10.379150 - A02C -1.664079 2.640229 10.593909 - A03C -2.174363 1.315079 10.631865 - A04S -3.900741 0.925227 10.437720 - A05C -4.341294 2.169540 9.249328 - A06C -3.827257 3.437172 9.218770 - A07C -4.225019 4.362803 8.221491 - A08N -4.551920 5.148728 7.417749 - A09C -5.317971 1.768941 8.306617 - A10N -6.167347 1.445866 7.570299 - A11N -1.313945 0.337877 10.841289 - A12S 0.209557 0.969225 11.063445 - A13C -0.291470 2.621776 10.799452 - A14C 0.598829 3.709013 10.792420 - A15N 1.343696 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 - PAIRWISE POLARIZATION ENERGY -0.0006619368 - PAIRWISE DISPERSION ENERGY -0.0102862849 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382206 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 6.055028 4.315925 - A02C -5.527225 7.498121 4.530684 - A03C -6.037509 8.823271 4.568640 - A04S -7.763887 9.213124 4.374495 - A05C -8.204440 7.968811 3.186103 - A06C -7.690404 6.701179 3.155545 - A07C -8.088167 5.775548 2.158266 - A08N -8.415068 4.989623 1.354524 - A09C -9.181118 8.369411 2.243393 - A10N -10.030494 8.692486 1.507075 - A11N -5.177090 9.800473 4.778064 - A12S -3.653588 9.169124 5.000220 - A13C -4.154616 7.516573 4.736227 - A14C -3.264318 6.429336 4.729194 - A15N -2.519451 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 2.675578 1.747300 - A02C -2.612029 4.118671 1.532541 - A03C -2.101745 5.443821 1.494585 - A04S -0.375367 5.833674 1.688730 - A05C 0.065186 4.589361 2.877122 - A06C -0.448850 3.321729 2.907680 - A07C -0.051087 2.396098 3.904959 - A08N 0.275814 1.610173 4.708701 - A09C 1.041864 4.989961 3.819832 - A10N 1.891240 5.313036 4.556150 - A11N -2.962164 6.421023 1.285161 - A12S -4.485666 5.789674 1.063005 - A13C -3.984638 4.137123 1.326998 - A14C -4.874936 3.049886 1.334031 - A15N -5.619803 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 7.462772 -4.315925 - A02C 5.527225 6.019679 -4.530684 - A03C 6.037509 4.694529 -4.568640 - A04S 7.763887 4.304676 -4.374495 - A05C 8.204440 5.548989 -3.186103 - A06C 7.690404 6.816621 -3.155545 - A07C 8.088167 7.742252 -2.158266 - A08N 8.415068 8.528177 -1.354524 - A09C 9.181118 5.148389 -2.243393 - A10N 10.030494 4.825314 -1.507075 - A11N 5.177090 3.717327 -4.778064 - A12S 3.653588 4.348676 -5.000220 - A13C 4.154616 6.001227 -4.736227 - A14C 3.264318 7.088464 -4.729194 - A15N 2.519451 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 - PAIRWISE POLARIZATION ENERGY -0.0000012778 - PAIRWISE DISPERSION ENERGY -0.0000182021 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000439388 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 10.842222 -1.747300 - A02C 2.612029 9.399129 -1.532541 - A03C 2.101745 8.073979 -1.494585 - A04S 0.375367 7.684126 -1.688730 - A05C -0.065186 8.928439 -2.877122 - A06C 0.448850 10.196071 -2.907680 - A07C 0.051087 11.121702 -3.904959 - A08N -0.275814 11.907627 -4.708701 - A09C -1.041864 8.527839 -3.819832 - A10N -1.891240 8.204764 -4.556150 - A11N 2.962164 7.096777 -1.285161 - A12S 4.485666 7.728126 -1.063005 - A13C 3.984638 9.380677 -1.326998 - A14C 4.874936 10.467914 -1.334031 - A15N 5.619803 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 6.055028 16.442375 - A02C -9.803332 7.498121 16.657134 - A03C -10.313616 8.823271 16.695090 - A04S -12.039994 9.213124 16.500945 - A05C -12.480547 7.968811 15.312553 - A06C -11.966511 6.701179 15.281995 - A07C -12.364274 5.775548 14.284716 - A08N -12.691175 4.989623 13.480974 - A09C -13.457225 8.369411 14.369843 - A10N -14.306601 8.692486 13.633525 - A11N -9.453197 9.800473 16.904514 - A12S -7.929695 9.169124 17.126670 - A13C -8.430723 7.516573 16.862677 - A14C -7.540425 6.429336 16.855644 - A15N -6.795558 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 2.675578 13.873750 - A02C -6.888136 4.118671 13.658991 - A03C -6.377852 5.443821 13.621035 - A04S -4.651474 5.833674 13.815180 - A05C -4.210921 4.589361 15.003572 - A06C -4.724957 3.321729 15.034130 - A07C -4.327194 2.396098 16.031409 - A08N -4.000293 1.610173 16.835151 - A09C -3.234243 4.989961 15.946282 - A10N -2.384867 5.313036 16.682600 - A11N -7.238271 6.421023 13.411611 - A12S -8.761773 5.789674 13.189455 - A13C -8.260745 4.137123 13.453448 - A14C -9.151043 3.049886 13.460481 - A15N -9.895910 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 7.462772 7.810525 - A02C 1.251118 6.019679 7.595766 - A03C 1.761402 4.694529 7.557810 - A04S 3.487780 4.304677 7.751955 - A05C 3.928333 5.548990 8.940347 - A06C 3.414296 6.816622 8.970905 - A07C 3.812058 7.742253 9.968184 - A08N 4.138959 8.528178 10.771926 - A09C 4.905010 5.148391 9.883058 - A10N 5.754386 4.825316 10.619376 - A11N 0.900984 3.717327 7.348386 - A12S -0.622518 4.348675 7.126230 - A13C -0.121491 6.001226 7.390223 - A14C -1.011790 7.088463 7.397255 - A15N -1.756657 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 10.842222 10.379150 - A02C -1.664079 9.399129 10.593909 - A03C -2.174363 8.073979 10.631865 - A04S -3.900741 7.684127 10.437720 - A05C -4.341294 8.928440 9.249328 - A06C -3.827257 10.196072 9.218770 - A07C -4.225019 11.121703 8.221491 - A08N -4.551920 11.907628 7.417749 - A09C -5.317971 8.527841 8.306617 - A10N -6.167347 8.204766 7.570299 - A11N -1.313945 7.096777 10.841289 - A12S 0.209557 7.728125 11.063445 - A13C -0.291470 9.380676 10.799452 - A14C 0.598829 10.467913 10.792420 - A15N 1.343696 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 12.813928 4.315925 - A02C -5.527225 14.257021 4.530684 - A03C -6.037509 15.582171 4.568640 - A04S -7.763887 15.972024 4.374495 - A05C -8.204440 14.727711 3.186103 - A06C -7.690404 13.460079 3.155545 - A07C -8.088167 12.534448 2.158266 - A08N -8.415068 11.748523 1.354524 - A09C -9.181118 15.128311 2.243393 - A10N -10.030494 15.451386 1.507075 - A11N -5.177090 16.559373 4.778064 - A12S -3.653588 15.928024 5.000220 - A13C -4.154616 14.275473 4.736227 - A14C -3.264318 13.188236 4.729194 - A15N -2.519451 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 9.434478 1.747300 - A02C -2.612029 10.877571 1.532541 - A03C -2.101745 12.202721 1.494585 - A04S -0.375367 12.592574 1.688730 - A05C 0.065186 11.348261 2.877122 - A06C -0.448850 10.080629 2.907680 - A07C -0.051087 9.154998 3.904959 - A08N 0.275814 8.369073 4.708701 - A09C 1.041864 11.748861 3.819832 - A10N 1.891240 12.071936 4.556150 - A11N -2.962164 13.179923 1.285161 - A12S -4.485666 12.548574 1.063005 - A13C -3.984638 10.896023 1.326998 - A14C -4.874936 9.808786 1.334031 - A15N -5.619803 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 14.221672 -4.315925 - A02C 5.527225 12.778579 -4.530684 - A03C 6.037509 11.453429 -4.568640 - A04S 7.763887 11.063576 -4.374495 - A05C 8.204440 12.307889 -3.186103 - A06C 7.690404 13.575521 -3.155545 - A07C 8.088167 14.501152 -2.158266 - A08N 8.415068 15.287077 -1.354524 - A09C 9.181118 11.907289 -2.243393 - A10N 10.030494 11.584214 -1.507075 - A11N 5.177090 10.476227 -4.778064 - A12S 3.653588 11.107576 -5.000220 - A13C 4.154616 12.760127 -4.736227 - A14C 3.264318 13.847364 -4.729194 - A15N 2.519451 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 17.601122 -1.747300 - A02C 2.612029 16.158029 -1.532541 - A03C 2.101745 14.832879 -1.494585 - A04S 0.375367 14.443026 -1.688730 - A05C -0.065186 15.687339 -2.877122 - A06C 0.448850 16.954971 -2.907680 - A07C 0.051087 17.880602 -3.904959 - A08N -0.275814 18.666527 -4.708701 - A09C -1.041864 15.286739 -3.819832 - A10N -1.891240 14.963664 -4.556150 - A11N 2.962164 13.855677 -1.285161 - A12S 4.485666 14.487026 -1.063005 - A13C 3.984638 16.139577 -1.326998 - A14C 4.874936 17.226814 -1.334031 - A15N 5.619803 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 12.813928 16.442375 - A02C -9.803332 14.257021 16.657134 - A03C -10.313616 15.582171 16.695090 - A04S -12.039994 15.972024 16.500945 - A05C -12.480547 14.727711 15.312553 - A06C -11.966511 13.460079 15.281995 - A07C -12.364274 12.534448 14.284716 - A08N -12.691175 11.748523 13.480974 - A09C -13.457225 15.128311 14.369843 - A10N -14.306601 15.451386 13.633525 - A11N -9.453197 16.559373 16.904514 - A12S -7.929695 15.928024 17.126670 - A13C -8.430723 14.275473 16.862677 - A14C -7.540425 13.188236 16.855644 - A15N -6.795558 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 9.434478 13.873750 - A02C -6.888136 10.877571 13.658991 - A03C -6.377852 12.202721 13.621035 - A04S -4.651474 12.592574 13.815180 - A05C -4.210921 11.348261 15.003572 - A06C -4.724957 10.080629 15.034130 - A07C -4.327194 9.154998 16.031409 - A08N -4.000293 8.369073 16.835151 - A09C -3.234243 11.748861 15.946282 - A10N -2.384867 12.071936 16.682600 - A11N -7.238271 13.179923 13.411611 - A12S -8.761773 12.548574 13.189455 - A13C -8.260745 10.896023 13.453448 - A14C -9.151043 9.808786 13.460481 - A15N -9.895910 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 14.221672 7.810525 - A02C 1.251118 12.778579 7.595766 - A03C 1.761402 11.453429 7.557810 - A04S 3.487780 11.063577 7.751955 - A05C 3.928333 12.307890 8.940347 - A06C 3.414296 13.575522 8.970905 - A07C 3.812058 14.501153 9.968184 - A08N 4.138959 15.287078 10.771926 - A09C 4.905010 11.907291 9.883058 - A10N 5.754386 11.584216 10.619376 - A11N 0.900984 10.476227 7.348386 - A12S -0.622518 11.107575 7.126230 - A13C -0.121491 12.760126 7.390223 - A14C -1.011790 13.847363 7.397255 - A15N -1.756657 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 17.601122 10.379150 - A02C -1.664079 16.158029 10.593909 - A03C -2.174363 14.832879 10.631865 - A04S -3.900741 14.443027 10.437720 - A05C -4.341294 15.687340 9.249328 - A06C -3.827257 16.954972 9.218770 - A07C -4.225019 17.880603 8.221491 - A08N -4.551920 18.666528 7.417749 - A09C -5.317971 15.286741 8.306617 - A10N -6.167347 14.963666 7.570299 - A11N -1.313945 13.855677 10.841289 - A12S 0.209557 14.487025 11.063445 - A13C -0.291470 16.139576 10.799452 - A14C 0.598829 17.226813 10.792420 - A15N 1.343696 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 19.572828 4.315925 - A02C -5.527225 21.015921 4.530684 - A03C -6.037509 22.341071 4.568640 - A04S -7.763887 22.730924 4.374495 - A05C -8.204440 21.486611 3.186103 - A06C -7.690404 20.218979 3.155545 - A07C -8.088167 19.293348 2.158266 - A08N -8.415068 18.507423 1.354524 - A09C -9.181118 21.887211 2.243393 - A10N -10.030494 22.210286 1.507075 - A11N -5.177090 23.318273 4.778064 - A12S -3.653588 22.686924 5.000220 - A13C -4.154616 21.034373 4.736227 - A14C -3.264318 19.947136 4.729194 - A15N -2.519451 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 16.193378 1.747300 - A02C -2.612029 17.636471 1.532541 - A03C -2.101745 18.961621 1.494585 - A04S -0.375367 19.351474 1.688730 - A05C 0.065186 18.107161 2.877122 - A06C -0.448850 16.839529 2.907680 - A07C -0.051087 15.913898 3.904959 - A08N 0.275814 15.127973 4.708701 - A09C 1.041864 18.507761 3.819832 - A10N 1.891240 18.830836 4.556150 - A11N -2.962164 19.938823 1.285161 - A12S -4.485666 19.307474 1.063005 - A13C -3.984638 17.654923 1.326998 - A14C -4.874936 16.567686 1.334031 - A15N -5.619803 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 20.980572 -4.315925 - A02C 5.527225 19.537479 -4.530684 - A03C 6.037509 18.212329 -4.568640 - A04S 7.763887 17.822476 -4.374495 - A05C 8.204440 19.066789 -3.186103 - A06C 7.690404 20.334421 -3.155545 - A07C 8.088167 21.260052 -2.158266 - A08N 8.415068 22.045977 -1.354524 - A09C 9.181118 18.666189 -2.243393 - A10N 10.030494 18.343114 -1.507075 - A11N 5.177090 17.235127 -4.778064 - A12S 3.653588 17.866476 -5.000220 - A13C 4.154616 19.519027 -4.736227 - A14C 3.264318 20.606264 -4.729194 - A15N 2.519451 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 - PAIRWISE POLARIZATION ENERGY -0.0000052238 - PAIRWISE DISPERSION ENERGY -0.0000119700 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000730222 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 24.360022 -1.747300 - A02C 2.612029 22.916929 -1.532541 - A03C 2.101745 21.591779 -1.494585 - A04S 0.375367 21.201926 -1.688730 - A05C -0.065186 22.446239 -2.877122 - A06C 0.448850 23.713871 -2.907680 - A07C 0.051087 24.639502 -3.904959 - A08N -0.275814 25.425427 -4.708701 - A09C -1.041864 22.045639 -3.819832 - A10N -1.891240 21.722564 -4.556150 - A11N 2.962164 20.614577 -1.285161 - A12S 4.485666 21.245926 -1.063005 - A13C 3.984638 22.898477 -1.326998 - A14C 4.874936 23.985714 -1.334031 - A15N 5.619803 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 19.572828 16.442375 - A02C -9.803332 21.015921 16.657134 - A03C -10.313616 22.341071 16.695090 - A04S -12.039994 22.730924 16.500945 - A05C -12.480547 21.486611 15.312553 - A06C -11.966511 20.218979 15.281995 - A07C -12.364274 19.293348 14.284716 - A08N -12.691175 18.507423 13.480974 - A09C -13.457225 21.887211 14.369843 - A10N -14.306601 22.210286 13.633525 - A11N -9.453197 23.318273 16.904514 - A12S -7.929695 22.686924 17.126670 - A13C -8.430723 21.034373 16.862677 - A14C -7.540425 19.947136 16.855644 - A15N -6.795558 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 16.193378 13.873750 - A02C -6.888136 17.636471 13.658991 - A03C -6.377852 18.961621 13.621035 - A04S -4.651474 19.351474 13.815180 - A05C -4.210921 18.107161 15.003572 - A06C -4.724957 16.839529 15.034130 - A07C -4.327194 15.913898 16.031409 - A08N -4.000293 15.127973 16.835151 - A09C -3.234243 18.507761 15.946282 - A10N -2.384867 18.830836 16.682600 - A11N -7.238271 19.938823 13.411611 - A12S -8.761773 19.307474 13.189455 - A13C -8.260745 17.654923 13.453448 - A14C -9.151043 16.567686 13.460481 - A15N -9.895910 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 20.980572 7.810525 - A02C 1.251118 19.537479 7.595766 - A03C 1.761402 18.212329 7.557810 - A04S 3.487780 17.822477 7.751955 - A05C 3.928333 19.066790 8.940347 - A06C 3.414296 20.334422 8.970905 - A07C 3.812058 21.260053 9.968184 - A08N 4.138959 22.045978 10.771926 - A09C 4.905010 18.666191 9.883058 - A10N 5.754386 18.343116 10.619376 - A11N 0.900984 17.235127 7.348386 - A12S -0.622518 17.866475 7.126230 - A13C -0.121491 19.519026 7.390223 - A14C -1.011790 20.606263 7.397255 - A15N -1.756657 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 24.360022 10.379150 - A02C -1.664079 22.916929 10.593909 - A03C -2.174363 21.591779 10.631865 - A04S -3.900741 21.201927 10.437720 - A05C -4.341294 22.446240 9.249328 - A06C -3.827257 23.713872 9.218770 - A07C -4.225019 24.639503 8.221491 - A08N -4.551920 25.425428 7.417749 - A09C -5.317971 22.045641 8.306617 - A10N -6.167347 21.722566 7.570299 - A11N -1.313945 20.614577 10.841289 - A12S 0.209557 21.245925 11.063445 - A13C -0.291470 22.898476 10.799452 - A14C 0.598829 23.985713 10.792420 - A15N 1.343696 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 - PAIRWISE POLARIZATION ENERGY -0.0010313923 - PAIRWISE DISPERSION ENERGY -0.0036105593 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487114 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 -0.703872 4.315925 - A02C 6.475175 0.739221 4.530684 - A03C 5.964891 2.064371 4.568640 - A04S 4.238513 2.454224 4.374495 - A05C 3.797960 1.209911 3.186103 - A06C 4.311996 -0.057721 3.155545 - A07C 3.914233 -0.983352 2.158266 - A08N 3.587332 -1.769277 1.354524 - A09C 2.821282 1.610511 2.243393 - A10N 1.971906 1.933586 1.507075 - A11N 6.825310 3.041573 4.778064 - A12S 8.348812 2.410224 5.000220 - A13C 7.847784 0.757673 4.736227 - A14C 8.738082 -0.329564 4.729194 - A15N 9.482949 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 -4.083322 1.747300 - A02C 9.390371 -2.640229 1.532541 - A03C 9.900655 -1.315079 1.494585 - A04S 11.627033 -0.925226 1.688730 - A05C 12.067586 -2.169539 2.877122 - A06C 11.553550 -3.437171 2.907680 - A07C 11.951313 -4.362802 3.904959 - A08N 12.278214 -5.148727 4.708701 - A09C 13.044264 -1.768939 3.819832 - A10N 13.893640 -1.445864 4.556150 - A11N 9.040236 -0.337877 1.285161 - A12S 7.516734 -0.969226 1.063005 - A13C 8.017762 -2.621777 1.326998 - A14C 7.127464 -3.709014 1.334031 - A15N 6.382597 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 0.703872 -4.315925 - A02C 17.529625 -0.739221 -4.530684 - A03C 18.039909 -2.064371 -4.568640 - A04S 19.766287 -2.454224 -4.374495 - A05C 20.206840 -1.209911 -3.186103 - A06C 19.692804 0.057721 -3.155545 - A07C 20.090567 0.983352 -2.158266 - A08N 20.417468 1.769277 -1.354524 - A09C 21.183518 -1.610511 -2.243393 - A10N 22.032894 -1.933586 -1.507075 - A11N 17.179490 -3.041573 -4.778064 - A12S 15.655988 -2.410224 -5.000220 - A13C 16.157016 -0.757673 -4.736227 - A14C 15.266718 0.329564 -4.729194 - A15N 14.521851 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 4.083322 -1.747300 - A02C 14.614429 2.640229 -1.532541 - A03C 14.104145 1.315079 -1.494585 - A04S 12.377767 0.925226 -1.688730 - A05C 11.937214 2.169539 -2.877122 - A06C 12.451250 3.437171 -2.907680 - A07C 12.053487 4.362802 -3.904959 - A08N 11.726586 5.148727 -4.708701 - A09C 10.960536 1.768939 -3.819832 - A10N 10.111160 1.445864 -4.556150 - A11N 14.964564 0.337877 -1.285161 - A12S 16.488066 0.969226 -1.063005 - A13C 15.987038 2.621777 -1.326998 - A14C 16.877336 3.709014 -1.334031 - A15N 17.622203 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 - PAIRWISE POLARIZATION ENERGY -0.0006619356 - PAIRWISE DISPERSION ENERGY -0.0102862817 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382180 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 -0.703872 16.442375 - A02C 2.199068 0.739221 16.657134 - A03C 1.688784 2.064371 16.695090 - A04S -0.037594 2.454224 16.500945 - A05C -0.478147 1.209911 15.312553 - A06C 0.035889 -0.057721 15.281995 - A07C -0.361874 -0.983352 14.284716 - A08N -0.688775 -1.769277 13.480974 - A09C -1.454825 1.610511 14.369843 - A10N -2.304201 1.933586 13.633525 - A11N 2.549203 3.041573 16.904514 - A12S 4.072705 2.410224 17.126670 - A13C 3.571677 0.757673 16.862677 - A14C 4.461975 -0.329564 16.855644 - A15N 5.206842 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 -4.083322 13.873750 - A02C 5.114264 -2.640229 13.658991 - A03C 5.624548 -1.315079 13.621035 - A04S 7.350926 -0.925226 13.815180 - A05C 7.791479 -2.169539 15.003572 - A06C 7.277443 -3.437171 15.034130 - A07C 7.675206 -4.362802 16.031409 - A08N 8.002107 -5.148727 16.835151 - A09C 8.768157 -1.768939 15.946282 - A10N 9.617533 -1.445864 16.682600 - A11N 4.764129 -0.337877 13.411611 - A12S 3.240627 -0.969226 13.189455 - A13C 3.741655 -2.621777 13.453448 - A14C 2.851357 -3.709014 13.460481 - A15N 2.106490 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 0.703872 7.810525 - A02C 13.253518 -0.739221 7.595766 - A03C 13.763802 -2.064371 7.557810 - A04S 15.490180 -2.454223 7.751955 - A05C 15.930733 -1.209910 8.940347 - A06C 15.416696 0.057722 8.970905 - A07C 15.814458 0.983353 9.968184 - A08N 16.141359 1.769278 10.771926 - A09C 16.907410 -1.610509 9.883058 - A10N 17.756786 -1.933584 10.619376 - A11N 12.903384 -3.041573 7.348386 - A12S 11.379882 -2.410225 7.126230 - A13C 11.880909 -0.757674 7.390223 - A14C 10.990610 0.329563 7.397255 - A15N 10.245743 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 4.083322 10.379150 - A02C 10.338321 2.640229 10.593909 - A03C 9.828037 1.315079 10.631865 - A04S 8.101659 0.925227 10.437720 - A05C 7.661106 2.169540 9.249328 - A06C 8.175143 3.437172 9.218770 - A07C 7.777381 4.362803 8.221491 - A08N 7.450480 5.148728 7.417749 - A09C 6.684429 1.768941 8.306617 - A10N 5.835053 1.445866 7.570299 - A11N 10.688455 0.337877 10.841289 - A12S 12.211957 0.969225 11.063445 - A13C 11.710930 2.621776 10.799452 - A14C 12.601229 3.709013 10.792420 - A15N 13.346096 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064008 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068512 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 6.055028 4.315925 - A02C 6.475175 7.498121 4.530684 - A03C 5.964891 8.823271 4.568640 - A04S 4.238513 9.213124 4.374495 - A05C 3.797960 7.968811 3.186103 - A06C 4.311996 6.701179 3.155545 - A07C 3.914233 5.775548 2.158266 - A08N 3.587332 4.989623 1.354524 - A09C 2.821282 8.369411 2.243393 - A10N 1.971906 8.692486 1.507075 - A11N 6.825310 9.800473 4.778064 - A12S 8.348812 9.169124 5.000220 - A13C 7.847784 7.516573 4.736227 - A14C 8.738082 6.429336 4.729194 - A15N 9.482949 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 2.675578 1.747300 - A02C 9.390371 4.118671 1.532541 - A03C 9.900655 5.443821 1.494585 - A04S 11.627033 5.833674 1.688730 - A05C 12.067586 4.589361 2.877122 - A06C 11.553550 3.321729 2.907680 - A07C 11.951313 2.396098 3.904959 - A08N 12.278214 1.610173 4.708701 - A09C 13.044264 4.989961 3.819832 - A10N 13.893640 5.313036 4.556150 - A11N 9.040236 6.421023 1.285161 - A12S 7.516734 5.789674 1.063005 - A13C 8.017762 4.137123 1.326998 - A14C 7.127464 3.049886 1.334031 - A15N 6.382597 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 7.462772 -4.315925 - A02C 17.529625 6.019679 -4.530684 - A03C 18.039909 4.694529 -4.568640 - A04S 19.766287 4.304676 -4.374495 - A05C 20.206840 5.548989 -3.186103 - A06C 19.692804 6.816621 -3.155545 - A07C 20.090567 7.742252 -2.158266 - A08N 20.417468 8.528177 -1.354524 - A09C 21.183518 5.148389 -2.243393 - A10N 22.032894 4.825314 -1.507075 - A11N 17.179490 3.717327 -4.778064 - A12S 15.655988 4.348676 -5.000220 - A13C 16.157016 6.001227 -4.736227 - A14C 15.266718 7.088464 -4.729194 - A15N 14.521851 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 10.842222 -1.747300 - A02C 14.614429 9.399129 -1.532541 - A03C 14.104145 8.073979 -1.494585 - A04S 12.377767 7.684126 -1.688730 - A05C 11.937214 8.928439 -2.877122 - A06C 12.451250 10.196071 -2.907680 - A07C 12.053487 11.121702 -3.904959 - A08N 11.726586 11.907627 -4.708701 - A09C 10.960536 8.527839 -3.819832 - A10N 10.111160 8.204764 -4.556150 - A11N 14.964564 7.096777 -1.285161 - A12S 16.488066 7.728126 -1.063005 - A13C 15.987038 9.380677 -1.326998 - A14C 16.877336 10.467914 -1.334031 - A15N 17.622203 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 6.055028 16.442375 - A02C 2.199068 7.498121 16.657134 - A03C 1.688784 8.823271 16.695090 - A04S -0.037594 9.213124 16.500945 - A05C -0.478147 7.968811 15.312553 - A06C 0.035889 6.701179 15.281995 - A07C -0.361874 5.775548 14.284716 - A08N -0.688775 4.989623 13.480974 - A09C -1.454825 8.369411 14.369843 - A10N -2.304201 8.692486 13.633525 - A11N 2.549203 9.800473 16.904514 - A12S 4.072705 9.169124 17.126670 - A13C 3.571677 7.516573 16.862677 - A14C 4.461975 6.429336 16.855644 - A15N 5.206842 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 2.675578 13.873750 - A02C 5.114264 4.118671 13.658991 - A03C 5.624548 5.443821 13.621035 - A04S 7.350926 5.833674 13.815180 - A05C 7.791479 4.589361 15.003572 - A06C 7.277443 3.321729 15.034130 - A07C 7.675206 2.396098 16.031409 - A08N 8.002107 1.610173 16.835151 - A09C 8.768157 4.989961 15.946282 - A10N 9.617533 5.313036 16.682600 - A11N 4.764129 6.421023 13.411611 - A12S 3.240627 5.789674 13.189455 - A13C 3.741655 4.137123 13.453448 - A14C 2.851357 3.049886 13.460481 - A15N 2.106490 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 7.462772 7.810525 - A02C 13.253518 6.019679 7.595766 - A03C 13.763802 4.694529 7.557810 - A04S 15.490180 4.304677 7.751955 - A05C 15.930733 5.548990 8.940347 - A06C 15.416696 6.816622 8.970905 - A07C 15.814458 7.742253 9.968184 - A08N 16.141359 8.528178 10.771926 - A09C 16.907410 5.148391 9.883058 - A10N 17.756786 4.825316 10.619376 - A11N 12.903384 3.717327 7.348386 - A12S 11.379882 4.348675 7.126230 - A13C 11.880909 6.001226 7.390223 - A14C 10.990610 7.088463 7.397255 - A15N 10.245743 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 10.842222 10.379150 - A02C 10.338321 9.399129 10.593909 - A03C 9.828037 8.073979 10.631865 - A04S 8.101659 7.684127 10.437720 - A05C 7.661106 8.928440 9.249328 - A06C 8.175143 10.196072 9.218770 - A07C 7.777381 11.121703 8.221491 - A08N 7.450480 11.907628 7.417749 - A09C 6.684429 8.527841 8.306617 - A10N 5.835053 8.204766 7.570299 - A11N 10.688455 7.096777 10.841289 - A12S 12.211957 7.728125 11.063445 - A13C 11.710930 9.380676 10.799452 - A14C 12.601229 10.467913 10.792420 - A15N 13.346096 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 12.813928 4.315925 - A02C 6.475175 14.257021 4.530684 - A03C 5.964891 15.582171 4.568640 - A04S 4.238513 15.972024 4.374495 - A05C 3.797960 14.727711 3.186103 - A06C 4.311996 13.460079 3.155545 - A07C 3.914233 12.534448 2.158266 - A08N 3.587332 11.748523 1.354524 - A09C 2.821282 15.128311 2.243393 - A10N 1.971906 15.451386 1.507075 - A11N 6.825310 16.559373 4.778064 - A12S 8.348812 15.928024 5.000220 - A13C 7.847784 14.275473 4.736227 - A14C 8.738082 13.188236 4.729194 - A15N 9.482949 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 9.434478 1.747300 - A02C 9.390371 10.877571 1.532541 - A03C 9.900655 12.202721 1.494585 - A04S 11.627033 12.592574 1.688730 - A05C 12.067586 11.348261 2.877122 - A06C 11.553550 10.080629 2.907680 - A07C 11.951313 9.154998 3.904959 - A08N 12.278214 8.369073 4.708701 - A09C 13.044264 11.748861 3.819832 - A10N 13.893640 12.071936 4.556150 - A11N 9.040236 13.179923 1.285161 - A12S 7.516734 12.548574 1.063005 - A13C 8.017762 10.896023 1.326998 - A14C 7.127464 9.808786 1.334031 - A15N 6.382597 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 14.221672 -4.315925 - A02C 17.529625 12.778579 -4.530684 - A03C 18.039909 11.453429 -4.568640 - A04S 19.766287 11.063576 -4.374495 - A05C 20.206840 12.307889 -3.186103 - A06C 19.692804 13.575521 -3.155545 - A07C 20.090567 14.501152 -2.158266 - A08N 20.417468 15.287077 -1.354524 - A09C 21.183518 11.907289 -2.243393 - A10N 22.032894 11.584214 -1.507075 - A11N 17.179490 10.476227 -4.778064 - A12S 15.655988 11.107576 -5.000220 - A13C 16.157016 12.760127 -4.736227 - A14C 15.266718 13.847364 -4.729194 - A15N 14.521851 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 17.601122 -1.747300 - A02C 14.614429 16.158029 -1.532541 - A03C 14.104145 14.832879 -1.494585 - A04S 12.377767 14.443026 -1.688730 - A05C 11.937214 15.687339 -2.877122 - A06C 12.451250 16.954971 -2.907680 - A07C 12.053487 17.880602 -3.904959 - A08N 11.726586 18.666527 -4.708701 - A09C 10.960536 15.286739 -3.819832 - A10N 10.111160 14.963664 -4.556150 - A11N 14.964564 13.855677 -1.285161 - A12S 16.488066 14.487026 -1.063005 - A13C 15.987038 16.139577 -1.326998 - A14C 16.877336 17.226814 -1.334031 - A15N 17.622203 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 12.813928 16.442375 - A02C 2.199068 14.257021 16.657134 - A03C 1.688784 15.582171 16.695090 - A04S -0.037594 15.972024 16.500945 - A05C -0.478147 14.727711 15.312553 - A06C 0.035889 13.460079 15.281995 - A07C -0.361874 12.534448 14.284716 - A08N -0.688775 11.748523 13.480974 - A09C -1.454825 15.128311 14.369843 - A10N -2.304201 15.451386 13.633525 - A11N 2.549203 16.559373 16.904514 - A12S 4.072705 15.928024 17.126670 - A13C 3.571677 14.275473 16.862677 - A14C 4.461975 13.188236 16.855644 - A15N 5.206842 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 9.434478 13.873750 - A02C 5.114264 10.877571 13.658991 - A03C 5.624548 12.202721 13.621035 - A04S 7.350926 12.592574 13.815180 - A05C 7.791479 11.348261 15.003572 - A06C 7.277443 10.080629 15.034130 - A07C 7.675206 9.154998 16.031409 - A08N 8.002107 8.369073 16.835151 - A09C 8.768157 11.748861 15.946282 - A10N 9.617533 12.071936 16.682600 - A11N 4.764129 13.179923 13.411611 - A12S 3.240627 12.548574 13.189455 - A13C 3.741655 10.896023 13.453448 - A14C 2.851357 9.808786 13.460481 - A15N 2.106490 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 14.221672 7.810525 - A02C 13.253518 12.778579 7.595766 - A03C 13.763802 11.453429 7.557810 - A04S 15.490180 11.063577 7.751955 - A05C 15.930733 12.307890 8.940347 - A06C 15.416696 13.575522 8.970905 - A07C 15.814458 14.501153 9.968184 - A08N 16.141359 15.287078 10.771926 - A09C 16.907410 11.907291 9.883058 - A10N 17.756786 11.584216 10.619376 - A11N 12.903384 10.476227 7.348386 - A12S 11.379882 11.107575 7.126230 - A13C 11.880909 12.760126 7.390223 - A14C 10.990610 13.847363 7.397255 - A15N 10.245743 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 17.601122 10.379150 - A02C 10.338321 16.158029 10.593909 - A03C 9.828037 14.832879 10.631865 - A04S 8.101659 14.443027 10.437720 - A05C 7.661106 15.687340 9.249328 - A06C 8.175143 16.954972 9.218770 - A07C 7.777381 17.880603 8.221491 - A08N 7.450480 18.666528 7.417749 - A09C 6.684429 15.286741 8.306617 - A10N 5.835053 14.963666 7.570299 - A11N 10.688455 13.855677 10.841289 - A12S 12.211957 14.487025 11.063445 - A13C 11.710930 16.139576 10.799452 - A14C 12.601229 17.226813 10.792420 - A15N 13.346096 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 19.572828 4.315925 - A02C 6.475175 21.015921 4.530684 - A03C 5.964891 22.341071 4.568640 - A04S 4.238513 22.730924 4.374495 - A05C 3.797960 21.486611 3.186103 - A06C 4.311996 20.218979 3.155545 - A07C 3.914233 19.293348 2.158266 - A08N 3.587332 18.507423 1.354524 - A09C 2.821282 21.887211 2.243393 - A10N 1.971906 22.210286 1.507075 - A11N 6.825310 23.318273 4.778064 - A12S 8.348812 22.686924 5.000220 - A13C 7.847784 21.034373 4.736227 - A14C 8.738082 19.947136 4.729194 - A15N 9.482949 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 16.193378 1.747300 - A02C 9.390371 17.636471 1.532541 - A03C 9.900655 18.961621 1.494585 - A04S 11.627033 19.351474 1.688730 - A05C 12.067586 18.107161 2.877122 - A06C 11.553550 16.839529 2.907680 - A07C 11.951313 15.913898 3.904959 - A08N 12.278214 15.127973 4.708701 - A09C 13.044264 18.507761 3.819832 - A10N 13.893640 18.830836 4.556150 - A11N 9.040236 19.938823 1.285161 - A12S 7.516734 19.307474 1.063005 - A13C 8.017762 17.654923 1.326998 - A14C 7.127464 16.567686 1.334031 - A15N 6.382597 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 20.980572 -4.315925 - A02C 17.529625 19.537479 -4.530684 - A03C 18.039909 18.212329 -4.568640 - A04S 19.766287 17.822476 -4.374495 - A05C 20.206840 19.066789 -3.186103 - A06C 19.692804 20.334421 -3.155545 - A07C 20.090567 21.260052 -2.158266 - A08N 20.417468 22.045977 -1.354524 - A09C 21.183518 18.666189 -2.243393 - A10N 22.032894 18.343114 -1.507075 - A11N 17.179490 17.235127 -4.778064 - A12S 15.655988 17.866476 -5.000220 - A13C 16.157016 19.519027 -4.736227 - A14C 15.266718 20.606264 -4.729194 - A15N 14.521851 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 24.360022 -1.747300 - A02C 14.614429 22.916929 -1.532541 - A03C 14.104145 21.591779 -1.494585 - A04S 12.377767 21.201926 -1.688730 - A05C 11.937214 22.446239 -2.877122 - A06C 12.451250 23.713871 -2.907680 - A07C 12.053487 24.639502 -3.904959 - A08N 11.726586 25.425427 -4.708701 - A09C 10.960536 22.045639 -3.819832 - A10N 10.111160 21.722564 -4.556150 - A11N 14.964564 20.614577 -1.285161 - A12S 16.488066 21.245926 -1.063005 - A13C 15.987038 22.898477 -1.326998 - A14C 16.877336 23.985714 -1.334031 - A15N 17.622203 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 - PAIRWISE POLARIZATION ENERGY -0.0010314033 - PAIRWISE DISPERSION ENERGY -0.0036105715 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487565 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 19.572828 16.442375 - A02C 2.199068 21.015921 16.657134 - A03C 1.688784 22.341071 16.695090 - A04S -0.037594 22.730924 16.500945 - A05C -0.478147 21.486611 15.312553 - A06C 0.035889 20.218979 15.281995 - A07C -0.361874 19.293348 14.284716 - A08N -0.688775 18.507423 13.480974 - A09C -1.454825 21.887211 14.369843 - A10N -2.304201 22.210286 13.633525 - A11N 2.549203 23.318273 16.904514 - A12S 4.072705 22.686924 17.126670 - A13C 3.571677 21.034373 16.862677 - A14C 4.461975 19.947136 16.855644 - A15N 5.206842 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 16.193378 13.873750 - A02C 5.114264 17.636471 13.658991 - A03C 5.624548 18.961621 13.621035 - A04S 7.350926 19.351474 13.815180 - A05C 7.791479 18.107161 15.003572 - A06C 7.277443 16.839529 15.034130 - A07C 7.675206 15.913898 16.031409 - A08N 8.002107 15.127973 16.835151 - A09C 8.768157 18.507761 15.946282 - A10N 9.617533 18.830836 16.682600 - A11N 4.764129 19.938823 13.411611 - A12S 3.240627 19.307474 13.189455 - A13C 3.741655 17.654923 13.453448 - A14C 2.851357 16.567686 13.460481 - A15N 2.106490 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 20.980572 7.810525 - A02C 13.253518 19.537479 7.595766 - A03C 13.763802 18.212329 7.557810 - A04S 15.490180 17.822477 7.751955 - A05C 15.930733 19.066790 8.940347 - A06C 15.416696 20.334422 8.970905 - A07C 15.814458 21.260053 9.968184 - A08N 16.141359 22.045978 10.771926 - A09C 16.907410 18.666191 9.883058 - A10N 17.756786 18.343116 10.619376 - A11N 12.903384 17.235127 7.348386 - A12S 11.379882 17.866475 7.126230 - A13C 11.880909 19.519026 7.390223 - A14C 10.990610 20.606263 7.397255 - A15N 10.245743 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 24.360022 10.379150 - A02C 10.338321 22.916929 10.593909 - A03C 9.828037 21.591779 10.631865 - A04S 8.101659 21.201927 10.437720 - A05C 7.661106 22.446240 9.249328 - A06C 8.175143 23.713872 9.218770 - A07C 7.777381 24.639503 8.221491 - A08N 7.450480 25.425428 7.417749 - A09C 6.684429 22.045641 8.306617 - A10N 5.835053 21.722566 7.570299 - A11N 10.688455 20.614577 10.841289 - A12S 12.211957 21.245925 11.063445 - A13C 11.710930 22.898476 10.799452 - A14C 12.601229 23.985713 10.792420 - A15N 13.346096 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0314930783 - LATTICE POLARIZATION ENERGY -0.0042380789 - LATTICE DISPERSION ENERGY -0.0468152806 - LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0771695994 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/symm_2pw_printout.out.y b/tests/symm_2pw_printout.out.y deleted file mode 100644 index f173956c..00000000 --- a/tests/symm_2pw_printout.out.y +++ /dev/null @@ -1,3892 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:37 2025 - -SIMULATION SETTINGS - -run_type sp -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 11 -xr_cutoff 11 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path ./ -enable_pbc true -periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy -2.46943 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand 0 -enable_pairwise true -print_pbc false -symmetry true -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -SINGLE POINT ENERGY JOB - - - GEOMETRY (ANGSTROMS) - -A01S -6.509027 -0.703872 4.315925 -A02C -5.527225 0.739221 4.530684 -A03C -6.037509 2.064371 4.568640 -A04S -7.763887 2.454224 4.374495 -A05C -8.204440 1.209911 3.186103 -A06C -7.690404 -0.057721 3.155545 -A07C -8.088167 -0.983352 2.158266 -A08N -8.415068 -1.769277 1.354524 -A09C -9.181118 1.610511 2.243393 -A10N -10.030494 1.933586 1.507075 -A11N -5.177090 3.041573 4.778064 -A12S -3.653588 2.410224 5.000220 -A13C -4.154616 0.757673 4.736227 -A14C -3.264318 -0.329564 4.729194 -A15N -2.519451 -1.230593 4.697544 -A01S -1.630227 -4.083322 1.747300 -A02C -2.612029 -2.640229 1.532541 -A03C -2.101745 -1.315079 1.494585 -A04S -0.375367 -0.925226 1.688730 -A05C 0.065186 -2.169539 2.877122 -A06C -0.448850 -3.437171 2.907680 -A07C -0.051087 -4.362802 3.904959 -A08N 0.275814 -5.148727 4.708701 -A09C 1.041864 -1.768939 3.819832 -A10N 1.891240 -1.445864 4.556150 -A11N -2.962164 -0.337877 1.285161 -A12S -4.485666 -0.969226 1.063005 -A13C -3.984638 -2.621777 1.326998 -A14C -4.874936 -3.709014 1.334031 -A15N -5.619803 -4.610043 1.365681 -A01S 6.509027 0.703872 -4.315925 -A02C 5.527225 -0.739221 -4.530684 -A03C 6.037509 -2.064371 -4.568640 -A04S 7.763887 -2.454224 -4.374495 -A05C 8.204440 -1.209911 -3.186103 -A06C 7.690404 0.057721 -3.155545 -A07C 8.088167 0.983352 -2.158266 -A08N 8.415068 1.769277 -1.354524 -A09C 9.181118 -1.610511 -2.243393 -A10N 10.030494 -1.933586 -1.507075 -A11N 5.177090 -3.041573 -4.778064 -A12S 3.653588 -2.410224 -5.000220 -A13C 4.154616 -0.757673 -4.736227 -A14C 3.264318 0.329564 -4.729194 -A15N 2.519451 1.230593 -4.697544 -A01S 1.630227 4.083322 -1.747300 -A02C 2.612029 2.640229 -1.532541 -A03C 2.101745 1.315079 -1.494585 -A04S 0.375367 0.925226 -1.688730 -A05C -0.065186 2.169539 -2.877122 -A06C 0.448850 3.437171 -2.907680 -A07C 0.051087 4.362802 -3.904959 -A08N -0.275814 5.148727 -4.708701 -A09C -1.041864 1.768939 -3.819832 -A10N -1.891240 1.445864 -4.556150 -A11N 2.962164 0.337877 -1.285161 -A12S 4.485666 0.969226 -1.063005 -A13C 3.984638 2.621777 -1.326998 -A14C 4.874936 3.709014 -1.334031 -A15N 5.619803 4.610043 -1.365681 -A01S -10.785134 -0.703872 16.442375 -A02C -9.803332 0.739221 16.657134 -A03C -10.313616 2.064371 16.695090 -A04S -12.039994 2.454224 16.500945 -A05C -12.480547 1.209911 15.312553 -A06C -11.966511 -0.057721 15.281995 -A07C -12.364274 -0.983352 14.284716 -A08N -12.691175 -1.769277 13.480974 -A09C -13.457225 1.610511 14.369843 -A10N -14.306601 1.933586 13.633525 -A11N -9.453197 3.041573 16.904514 -A12S -7.929695 2.410224 17.126670 -A13C -8.430723 0.757673 16.862677 -A14C -7.540425 -0.329564 16.855644 -A15N -6.795558 -1.230593 16.823994 -A01S -5.906334 -4.083322 13.873750 -A02C -6.888136 -2.640229 13.658991 -A03C -6.377852 -1.315079 13.621035 -A04S -4.651474 -0.925226 13.815180 -A05C -4.210921 -2.169539 15.003572 -A06C -4.724957 -3.437171 15.034130 -A07C -4.327194 -4.362802 16.031409 -A08N -4.000293 -5.148727 16.835151 -A09C -3.234243 -1.768939 15.946282 -A10N -2.384867 -1.445864 16.682600 -A11N -7.238271 -0.337877 13.411611 -A12S -8.761773 -0.969226 13.189455 -A13C -8.260745 -2.621777 13.453448 -A14C -9.151043 -3.709014 13.460481 -A15N -9.895910 -4.610043 13.492131 -A01S 2.232919 0.703872 7.810525 -A02C 1.251118 -0.739221 7.595766 -A03C 1.761402 -2.064371 7.557810 -A04S 3.487780 -2.454223 7.751955 -A05C 3.928333 -1.209910 8.940347 -A06C 3.414296 0.057722 8.970905 -A07C 3.812058 0.983353 9.968184 -A08N 4.138959 1.769278 10.771926 -A09C 4.905010 -1.610509 9.883058 -A10N 5.754386 -1.933584 10.619376 -A11N 0.900984 -3.041573 7.348386 -A12S -0.622518 -2.410225 7.126230 -A13C -0.121491 -0.757674 7.390223 -A14C -1.011790 0.329563 7.397255 -A15N -1.756657 1.230591 7.428905 -A01S -2.645880 4.083322 10.379150 -A02C -1.664079 2.640229 10.593909 -A03C -2.174363 1.315079 10.631865 -A04S -3.900741 0.925227 10.437720 -A05C -4.341294 2.169540 9.249328 -A06C -3.827257 3.437172 9.218770 -A07C -4.225019 4.362803 8.221491 -A08N -4.551920 5.148728 7.417749 -A09C -5.317971 1.768941 8.306617 -A10N -6.167347 1.445866 7.570299 -A11N -1.313945 0.337877 10.841289 -A12S 0.209557 0.969225 11.063445 -A13C -0.291470 2.621776 10.799452 -A14C 0.598829 3.709013 10.792420 -A15N 1.343696 4.610041 10.760770 -A01S -6.509027 6.055028 4.315925 -A02C -5.527225 7.498121 4.530684 -A03C -6.037509 8.823271 4.568640 -A04S -7.763887 9.213124 4.374495 -A05C -8.204440 7.968811 3.186103 -A06C -7.690404 6.701179 3.155545 -A07C -8.088167 5.775548 2.158266 -A08N -8.415068 4.989623 1.354524 -A09C -9.181118 8.369411 2.243393 -A10N -10.030494 8.692486 1.507075 -A11N -5.177090 9.800473 4.778064 -A12S -3.653588 9.169124 5.000220 -A13C -4.154616 7.516573 4.736227 -A14C -3.264318 6.429336 4.729194 -A15N -2.519451 5.528307 4.697544 -A01S -1.630227 2.675578 1.747300 -A02C -2.612029 4.118671 1.532541 -A03C -2.101745 5.443821 1.494585 -A04S -0.375367 5.833674 1.688730 -A05C 0.065186 4.589361 2.877122 -A06C -0.448850 3.321729 2.907680 -A07C -0.051087 2.396098 3.904959 -A08N 0.275814 1.610173 4.708701 -A09C 1.041864 4.989961 3.819832 -A10N 1.891240 5.313036 4.556150 -A11N -2.962164 6.421023 1.285161 -A12S -4.485666 5.789674 1.063005 -A13C -3.984638 4.137123 1.326998 -A14C -4.874936 3.049886 1.334031 -A15N -5.619803 2.148857 1.365681 -A01S 6.509027 7.462772 -4.315925 -A02C 5.527225 6.019679 -4.530684 -A03C 6.037509 4.694529 -4.568640 -A04S 7.763887 4.304676 -4.374495 -A05C 8.204440 5.548989 -3.186103 -A06C 7.690404 6.816621 -3.155545 -A07C 8.088167 7.742252 -2.158266 -A08N 8.415068 8.528177 -1.354524 -A09C 9.181118 5.148389 -2.243393 -A10N 10.030494 4.825314 -1.507075 -A11N 5.177090 3.717327 -4.778064 -A12S 3.653588 4.348676 -5.000220 -A13C 4.154616 6.001227 -4.736227 -A14C 3.264318 7.088464 -4.729194 -A15N 2.519451 7.989493 -4.697544 -A01S 1.630227 10.842222 -1.747300 -A02C 2.612029 9.399129 -1.532541 -A03C 2.101745 8.073979 -1.494585 -A04S 0.375367 7.684126 -1.688730 -A05C -0.065186 8.928439 -2.877122 -A06C 0.448850 10.196071 -2.907680 -A07C 0.051087 11.121702 -3.904959 -A08N -0.275814 11.907627 -4.708701 -A09C -1.041864 8.527839 -3.819832 -A10N -1.891240 8.204764 -4.556150 -A11N 2.962164 7.096777 -1.285161 -A12S 4.485666 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-A05C 3.797960 7.968811 3.186103 -A06C 4.311996 6.701179 3.155545 -A07C 3.914233 5.775548 2.158266 -A08N 3.587332 4.989623 1.354524 -A09C 2.821282 8.369411 2.243393 -A10N 1.971906 8.692486 1.507075 -A11N 6.825310 9.800473 4.778064 -A12S 8.348812 9.169124 5.000220 -A13C 7.847784 7.516573 4.736227 -A14C 8.738082 6.429336 4.729194 -A15N 9.482949 5.528307 4.697544 -A01S 10.372173 2.675578 1.747300 -A02C 9.390371 4.118671 1.532541 -A03C 9.900655 5.443821 1.494585 -A04S 11.627033 5.833674 1.688730 -A05C 12.067586 4.589361 2.877122 -A06C 11.553550 3.321729 2.907680 -A07C 11.951313 2.396098 3.904959 -A08N 12.278214 1.610173 4.708701 -A09C 13.044264 4.989961 3.819832 -A10N 13.893640 5.313036 4.556150 -A11N 9.040236 6.421023 1.285161 -A12S 7.516734 5.789674 1.063005 -A13C 8.017762 4.137123 1.326998 -A14C 7.127464 3.049886 1.334031 -A15N 6.382597 2.148857 1.365681 -A01S 18.511427 7.462772 -4.315925 -A02C 17.529625 6.019679 -4.530684 -A03C 18.039909 4.694529 -4.568640 -A04S 19.766287 4.304676 -4.374495 -A05C 20.206840 5.548989 -3.186103 -A06C 19.692804 6.816621 -3.155545 -A07C 20.090567 7.742252 -2.158266 -A08N 20.417468 8.528177 -1.354524 -A09C 21.183518 5.148389 -2.243393 -A10N 22.032894 4.825314 -1.507075 -A11N 17.179490 3.717327 -4.778064 -A12S 15.655988 4.348676 -5.000220 -A13C 16.157016 6.001227 -4.736227 -A14C 15.266718 7.088464 -4.729194 -A15N 14.521851 7.989493 -4.697544 -A01S 13.632627 10.842222 -1.747300 -A02C 14.614429 9.399129 -1.532541 -A03C 14.104145 8.073979 -1.494585 -A04S 12.377767 7.684126 -1.688730 -A05C 11.937214 8.928439 -2.877122 -A06C 12.451250 10.196071 -2.907680 -A07C 12.053487 11.121702 -3.904959 -A08N 11.726586 11.907627 -4.708701 -A09C 10.960536 8.527839 -3.819832 -A10N 10.111160 8.204764 -4.556150 -A11N 14.964564 7.096777 -1.285161 -A12S 16.488066 7.728126 -1.063005 -A13C 15.987038 9.380677 -1.326998 -A14C 16.877336 10.467914 -1.334031 -A15N 17.622203 11.368943 -1.365681 -A01S 1.217266 6.055028 16.442375 -A02C 2.199068 7.498121 16.657134 -A03C 1.688784 8.823271 16.695090 -A04S -0.037594 9.213124 16.500945 -A05C -0.478147 7.968811 15.312553 -A06C 0.035889 6.701179 15.281995 -A07C -0.361874 5.775548 14.284716 -A08N -0.688775 4.989623 13.480974 -A09C -1.454825 8.369411 14.369843 -A10N -2.304201 8.692486 13.633525 -A11N 2.549203 9.800473 16.904514 -A12S 4.072705 9.169124 17.126670 -A13C 3.571677 7.516573 16.862677 -A14C 4.461975 6.429336 16.855644 -A15N 5.206842 5.528307 16.823994 -A01S 6.096066 2.675578 13.873750 -A02C 5.114264 4.118671 13.658991 -A03C 5.624548 5.443821 13.621035 -A04S 7.350926 5.833674 13.815180 -A05C 7.791479 4.589361 15.003572 -A06C 7.277443 3.321729 15.034130 -A07C 7.675206 2.396098 16.031409 -A08N 8.002107 1.610173 16.835151 -A09C 8.768157 4.989961 15.946282 -A10N 9.617533 5.313036 16.682600 -A11N 4.764129 6.421023 13.411611 -A12S 3.240627 5.789674 13.189455 -A13C 3.741655 4.137123 13.453448 -A14C 2.851357 3.049886 13.460481 -A15N 2.106490 2.148857 13.492131 -A01S 14.235319 7.462772 7.810525 -A02C 13.253518 6.019679 7.595766 -A03C 13.763802 4.694529 7.557810 -A04S 15.490180 4.304677 7.751955 -A05C 15.930733 5.548990 8.940347 -A06C 15.416696 6.816622 8.970905 -A07C 15.814458 7.742253 9.968184 -A08N 16.141359 8.528178 10.771926 -A09C 16.907410 5.148391 9.883058 -A10N 17.756786 4.825316 10.619376 -A11N 12.903384 3.717327 7.348386 -A12S 11.379882 4.348675 7.126230 -A13C 11.880909 6.001226 7.390223 -A14C 10.990610 7.088463 7.397255 -A15N 10.245743 7.989491 7.428905 -A01S 9.356520 10.842222 10.379150 -A02C 10.338321 9.399129 10.593909 -A03C 9.828037 8.073979 10.631865 -A04S 8.101659 7.684127 10.437720 -A05C 7.661106 8.928440 9.249328 -A06C 8.175143 10.196072 9.218770 -A07C 7.777381 11.121703 8.221491 -A08N 7.450480 11.907628 7.417749 -A09C 6.684429 8.527841 8.306617 -A10N 5.835053 8.204766 7.570299 -A11N 10.688455 7.096777 10.841289 -A12S 12.211957 7.728125 11.063445 -A13C 11.710930 9.380676 10.799452 -A14C 12.601229 10.467913 10.792420 -A15N 13.346096 11.368941 10.760770 -A01S 5.493373 12.813928 4.315925 -A02C 6.475175 14.257021 4.530684 -A03C 5.964891 15.582171 4.568640 -A04S 4.238513 15.972024 4.374495 -A05C 3.797960 14.727711 3.186103 -A06C 4.311996 13.460079 3.155545 -A07C 3.914233 12.534448 2.158266 -A08N 3.587332 11.748523 1.354524 -A09C 2.821282 15.128311 2.243393 -A10N 1.971906 15.451386 1.507075 -A11N 6.825310 16.559373 4.778064 -A12S 8.348812 15.928024 5.000220 -A13C 7.847784 14.275473 4.736227 -A14C 8.738082 13.188236 4.729194 -A15N 9.482949 12.287207 4.697544 -A01S 10.372173 9.434478 1.747300 -A02C 9.390371 10.877571 1.532541 -A03C 9.900655 12.202721 1.494585 -A04S 11.627033 12.592574 1.688730 -A05C 12.067586 11.348261 2.877122 -A06C 11.553550 10.080629 2.907680 -A07C 11.951313 9.154998 3.904959 -A08N 12.278214 8.369073 4.708701 -A09C 13.044264 11.748861 3.819832 -A10N 13.893640 12.071936 4.556150 -A11N 9.040236 13.179923 1.285161 -A12S 7.516734 12.548574 1.063005 -A13C 8.017762 10.896023 1.326998 -A14C 7.127464 9.808786 1.334031 -A15N 6.382597 8.907757 1.365681 -A01S 18.511427 14.221672 -4.315925 -A02C 17.529625 12.778579 -4.530684 -A03C 18.039909 11.453429 -4.568640 -A04S 19.766287 11.063576 -4.374495 -A05C 20.206840 12.307889 -3.186103 -A06C 19.692804 13.575521 -3.155545 -A07C 20.090567 14.501152 -2.158266 -A08N 20.417468 15.287077 -1.354524 -A09C 21.183518 11.907289 -2.243393 -A10N 22.032894 11.584214 -1.507075 -A11N 17.179490 10.476227 -4.778064 -A12S 15.655988 11.107576 -5.000220 -A13C 16.157016 12.760127 -4.736227 -A14C 15.266718 13.847364 -4.729194 -A15N 14.521851 14.748393 -4.697544 -A01S 13.632627 17.601122 -1.747300 -A02C 14.614429 16.158029 -1.532541 -A03C 14.104145 14.832879 -1.494585 -A04S 12.377767 14.443026 -1.688730 -A05C 11.937214 15.687339 -2.877122 -A06C 12.451250 16.954971 -2.907680 -A07C 12.053487 17.880602 -3.904959 -A08N 11.726586 18.666527 -4.708701 -A09C 10.960536 15.286739 -3.819832 -A10N 10.111160 14.963664 -4.556150 -A11N 14.964564 13.855677 -1.285161 -A12S 16.488066 14.487026 -1.063005 -A13C 15.987038 16.139577 -1.326998 -A14C 16.877336 17.226814 -1.334031 -A15N 17.622203 18.127843 -1.365681 -A01S 1.217266 12.813928 16.442375 -A02C 2.199068 14.257021 16.657134 -A03C 1.688784 15.582171 16.695090 -A04S -0.037594 15.972024 16.500945 -A05C -0.478147 14.727711 15.312553 -A06C 0.035889 13.460079 15.281995 -A07C -0.361874 12.534448 14.284716 -A08N -0.688775 11.748523 13.480974 -A09C -1.454825 15.128311 14.369843 -A10N -2.304201 15.451386 13.633525 -A11N 2.549203 16.559373 16.904514 -A12S 4.072705 15.928024 17.126670 -A13C 3.571677 14.275473 16.862677 -A14C 4.461975 13.188236 16.855644 -A15N 5.206842 12.287207 16.823994 -A01S 6.096066 9.434478 13.873750 -A02C 5.114264 10.877571 13.658991 -A03C 5.624548 12.202721 13.621035 -A04S 7.350926 12.592574 13.815180 -A05C 7.791479 11.348261 15.003572 -A06C 7.277443 10.080629 15.034130 -A07C 7.675206 9.154998 16.031409 -A08N 8.002107 8.369073 16.835151 -A09C 8.768157 11.748861 15.946282 -A10N 9.617533 12.071936 16.682600 -A11N 4.764129 13.179923 13.411611 -A12S 3.240627 12.548574 13.189455 -A13C 3.741655 10.896023 13.453448 -A14C 2.851357 9.808786 13.460481 -A15N 2.106490 8.907757 13.492131 -A01S 14.235319 14.221672 7.810525 -A02C 13.253518 12.778579 7.595766 -A03C 13.763802 11.453429 7.557810 -A04S 15.490180 11.063577 7.751955 -A05C 15.930733 12.307890 8.940347 -A06C 15.416696 13.575522 8.970905 -A07C 15.814458 14.501153 9.968184 -A08N 16.141359 15.287078 10.771926 -A09C 16.907410 11.907291 9.883058 -A10N 17.756786 11.584216 10.619376 -A11N 12.903384 10.476227 7.348386 -A12S 11.379882 11.107575 7.126230 -A13C 11.880909 12.760126 7.390223 -A14C 10.990610 13.847363 7.397255 -A15N 10.245743 14.748391 7.428905 -A01S 9.356520 17.601122 10.379150 -A02C 10.338321 16.158029 10.593909 -A03C 9.828037 14.832879 10.631865 -A04S 8.101659 14.443027 10.437720 -A05C 7.661106 15.687340 9.249328 -A06C 8.175143 16.954972 9.218770 -A07C 7.777381 17.880603 8.221491 -A08N 7.450480 18.666528 7.417749 -A09C 6.684429 15.286741 8.306617 -A10N 5.835053 14.963666 7.570299 -A11N 10.688455 13.855677 10.841289 -A12S 12.211957 14.487025 11.063445 -A13C 11.710930 16.139576 10.799452 -A14C 12.601229 17.226813 10.792420 -A15N 13.346096 18.127841 10.760770 -A01S 5.493373 19.572828 4.315925 -A02C 6.475175 21.015921 4.530684 -A03C 5.964891 22.341071 4.568640 -A04S 4.238513 22.730924 4.374495 -A05C 3.797960 21.486611 3.186103 -A06C 4.311996 20.218979 3.155545 -A07C 3.914233 19.293348 2.158266 -A08N 3.587332 18.507423 1.354524 -A09C 2.821282 21.887211 2.243393 -A10N 1.971906 22.210286 1.507075 -A11N 6.825310 23.318273 4.778064 -A12S 8.348812 22.686924 5.000220 -A13C 7.847784 21.034373 4.736227 -A14C 8.738082 19.947136 4.729194 -A15N 9.482949 19.046107 4.697544 -A01S 10.372173 16.193378 1.747300 -A02C 9.390371 17.636471 1.532541 -A03C 9.900655 18.961621 1.494585 -A04S 11.627033 19.351474 1.688730 -A05C 12.067586 18.107161 2.877122 -A06C 11.553550 16.839529 2.907680 -A07C 11.951313 15.913898 3.904959 -A08N 12.278214 15.127973 4.708701 -A09C 13.044264 18.507761 3.819832 -A10N 13.893640 18.830836 4.556150 -A11N 9.040236 19.938823 1.285161 -A12S 7.516734 19.307474 1.063005 -A13C 8.017762 17.654923 1.326998 -A14C 7.127464 16.567686 1.334031 -A15N 6.382597 15.666657 1.365681 -A01S 18.511427 20.980572 -4.315925 -A02C 17.529625 19.537479 -4.530684 -A03C 18.039909 18.212329 -4.568640 -A04S 19.766287 17.822476 -4.374495 -A05C 20.206840 19.066789 -3.186103 -A06C 19.692804 20.334421 -3.155545 -A07C 20.090567 21.260052 -2.158266 -A08N 20.417468 22.045977 -1.354524 -A09C 21.183518 18.666189 -2.243393 -A10N 22.032894 18.343114 -1.507075 -A11N 17.179490 17.235127 -4.778064 -A12S 15.655988 17.866476 -5.000220 -A13C 16.157016 19.519027 -4.736227 -A14C 15.266718 20.606264 -4.729194 -A15N 14.521851 21.507293 -4.697544 -A01S 13.632627 24.360022 -1.747300 -A02C 14.614429 22.916929 -1.532541 -A03C 14.104145 21.591779 -1.494585 -A04S 12.377767 21.201926 -1.688730 -A05C 11.937214 22.446239 -2.877122 -A06C 12.451250 23.713871 -2.907680 -A07C 12.053487 24.639502 -3.904959 -A08N 11.726586 25.425427 -4.708701 -A09C 10.960536 22.045639 -3.819832 -A10N 10.111160 21.722564 -4.556150 -A11N 14.964564 20.614577 -1.285161 -A12S 16.488066 21.245926 -1.063005 -A13C 15.987038 22.898477 -1.326998 -A14C 16.877336 23.985714 -1.334031 -A15N 17.622203 24.886743 -1.365681 -A01S 1.217266 19.572828 16.442375 -A02C 2.199068 21.015921 16.657134 -A03C 1.688784 22.341071 16.695090 -A04S -0.037594 22.730924 16.500945 -A05C -0.478147 21.486611 15.312553 -A06C 0.035889 20.218979 15.281995 -A07C -0.361874 19.293348 14.284716 -A08N -0.688775 18.507423 13.480974 -A09C -1.454825 21.887211 14.369843 -A10N -2.304201 22.210286 13.633525 -A11N 2.549203 23.318273 16.904514 -A12S 4.072705 22.686924 17.126670 -A13C 3.571677 21.034373 16.862677 -A14C 4.461975 19.947136 16.855644 -A15N 5.206842 19.046107 16.823994 -A01S 6.096066 16.193378 13.873750 -A02C 5.114264 17.636471 13.658991 -A03C 5.624548 18.961621 13.621035 -A04S 7.350926 19.351474 13.815180 -A05C 7.791479 18.107161 15.003572 -A06C 7.277443 16.839529 15.034130 -A07C 7.675206 15.913898 16.031409 -A08N 8.002107 15.127973 16.835151 -A09C 8.768157 18.507761 15.946282 -A10N 9.617533 18.830836 16.682600 -A11N 4.764129 19.938823 13.411611 -A12S 3.240627 19.307474 13.189455 -A13C 3.741655 17.654923 13.453448 -A14C 2.851357 16.567686 13.460481 -A15N 2.106490 15.666657 13.492131 -A01S 14.235319 20.980572 7.810525 -A02C 13.253518 19.537479 7.595766 -A03C 13.763802 18.212329 7.557810 -A04S 15.490180 17.822477 7.751955 -A05C 15.930733 19.066790 8.940347 -A06C 15.416696 20.334422 8.970905 -A07C 15.814458 21.260053 9.968184 -A08N 16.141359 22.045978 10.771926 -A09C 16.907410 18.666191 9.883058 -A10N 17.756786 18.343116 10.619376 -A11N 12.903384 17.235127 7.348386 -A12S 11.379882 17.866475 7.126230 -A13C 11.880909 19.519026 7.390223 -A14C 10.990610 20.606263 7.397255 -A15N 10.245743 21.507291 7.428905 -A01S 9.356520 24.360022 10.379150 -A02C 10.338321 22.916929 10.593909 -A03C 9.828037 21.591779 10.631865 -A04S 8.101659 21.201927 10.437720 -A05C 7.661106 22.446240 9.249328 -A06C 8.175143 23.713872 9.218770 -A07C 7.777381 24.639503 8.221491 -A08N 7.450480 25.425428 7.417749 -A09C 6.684429 22.045641 8.306617 -A10N 5.835053 21.722566 7.570299 -A11N 10.688455 20.614577 10.841289 -A12S 12.211957 21.245925 11.063445 -A13C 11.710930 22.898476 10.799452 -A14C 12.601229 23.985713 10.792420 -A15N 13.346096 24.886741 10.760770 - - - ------ PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------ - - PAIRWISE ENERGY BETWEEN FRAGMENT 0 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 1 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 -4.083322 1.747300 - A02C -2.612029 -2.640229 1.532541 - A03C -2.101745 -1.315079 1.494585 - A04S -0.375367 -0.925226 1.688730 - A05C 0.065186 -2.169539 2.877122 - A06C -0.448850 -3.437171 2.907680 - A07C -0.051087 -4.362802 3.904959 - A08N 0.275814 -5.148727 4.708701 - A09C 1.041864 -1.768939 3.819832 - A10N 1.891240 -1.445864 4.556150 - A11N -2.962164 -0.337877 1.285161 - A12S -4.485666 -0.969226 1.063005 - A13C -3.984638 -2.621777 1.326998 - A14C -4.874936 -3.709014 1.334031 - A15N -5.619803 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 2 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 0.703872 -4.315925 - A02C 5.527225 -0.739221 -4.530684 - A03C 6.037509 -2.064371 -4.568640 - A04S 7.763887 -2.454224 -4.374495 - A05C 8.204440 -1.209911 -3.186103 - A06C 7.690404 0.057721 -3.155545 - A07C 8.088167 0.983352 -2.158266 - A08N 8.415068 1.769277 -1.354524 - A09C 9.181118 -1.610511 -2.243393 - A10N 10.030494 -1.933586 -1.507075 - A11N 5.177090 -3.041573 -4.778064 - A12S 3.653588 -2.410224 -5.000220 - A13C 4.154616 -0.757673 -4.736227 - A14C 3.264318 0.329564 -4.729194 - A15N 2.519451 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001519675 - PAIRWISE POLARIZATION ENERGY -0.0000179945 - PAIRWISE DISPERSION ENERGY -0.0000258013 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0001957633 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 3 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 4.083322 -1.747300 - A02C 2.612029 2.640229 -1.532541 - A03C 2.101745 1.315079 -1.494585 - A04S 0.375367 0.925226 -1.688730 - A05C -0.065186 2.169539 -2.877122 - A06C 0.448850 3.437171 -2.907680 - A07C 0.051087 4.362802 -3.904959 - A08N -0.275814 5.148727 -4.708701 - A09C -1.041864 1.768939 -3.819832 - A10N -1.891240 1.445864 -4.556150 - A11N 2.962164 0.337877 -1.285161 - A12S 4.485666 0.969226 -1.063005 - A13C 3.984638 2.621777 -1.326998 - A14C 4.874936 3.709014 -1.334031 - A15N 5.619803 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107808 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064007 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068511 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 4 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 -0.703872 16.442375 - A02C -9.803332 0.739221 16.657134 - A03C -10.313616 2.064371 16.695090 - A04S -12.039994 2.454224 16.500945 - A05C -12.480547 1.209911 15.312553 - A06C -11.966511 -0.057721 15.281995 - A07C -12.364274 -0.983352 14.284716 - A08N -12.691175 -1.769277 13.480974 - A09C -13.457225 1.610511 14.369843 - A10N -14.306601 1.933586 13.633525 - A11N -9.453197 3.041573 16.904514 - A12S -7.929695 2.410224 17.126670 - A13C -8.430723 0.757673 16.862677 - A14C -7.540425 -0.329564 16.855644 - A15N -6.795558 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 5 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 -4.083322 13.873750 - A02C -6.888136 -2.640229 13.658991 - A03C -6.377852 -1.315079 13.621035 - A04S -4.651474 -0.925226 13.815180 - A05C -4.210921 -2.169539 15.003572 - A06C -4.724957 -3.437171 15.034130 - A07C -4.327194 -4.362802 16.031409 - A08N -4.000293 -5.148727 16.835151 - A09C -3.234243 -1.768939 15.946282 - A10N -2.384867 -1.445864 16.682600 - A11N -7.238271 -0.337877 13.411611 - A12S -8.761773 -0.969226 13.189455 - A13C -8.260745 -2.621777 13.453448 - A14C -9.151043 -3.709014 13.460481 - A15N -9.895910 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 6 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 0.703872 7.810525 - A02C 1.251118 -0.739221 7.595766 - A03C 1.761402 -2.064371 7.557810 - A04S 3.487780 -2.454223 7.751955 - A05C 3.928333 -1.209910 8.940347 - A06C 3.414296 0.057722 8.970905 - A07C 3.812058 0.983353 9.968184 - A08N 4.138959 1.769278 10.771926 - A09C 4.905010 -1.610509 9.883058 - A10N 5.754386 -1.933584 10.619376 - A11N 0.900984 -3.041573 7.348386 - A12S -0.622518 -2.410225 7.126230 - A13C -0.121491 -0.757674 7.390223 - A14C -1.011790 0.329563 7.397255 - A15N -1.756657 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 7 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 4.083322 10.379150 - A02C -1.664079 2.640229 10.593909 - A03C -2.174363 1.315079 10.631865 - A04S -3.900741 0.925227 10.437720 - A05C -4.341294 2.169540 9.249328 - A06C -3.827257 3.437172 9.218770 - A07C -4.225019 4.362803 8.221491 - A08N -4.551920 5.148728 7.417749 - A09C -5.317971 1.768941 8.306617 - A10N -6.167347 1.445866 7.570299 - A11N -1.313945 0.337877 10.841289 - A12S 0.209557 0.969225 11.063445 - A13C -0.291470 2.621776 10.799452 - A14C 0.598829 3.709013 10.792420 - A15N 1.343696 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861477 - PAIRWISE POLARIZATION ENERGY -0.0006619368 - PAIRWISE DISPERSION ENERGY -0.0102862849 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961487 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382206 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 8 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 6.055028 4.315925 - A02C -5.527225 7.498121 4.530684 - A03C -6.037509 8.823271 4.568640 - A04S -7.763887 9.213124 4.374495 - A05C -8.204440 7.968811 3.186103 - A06C -7.690404 6.701179 3.155545 - A07C -8.088167 5.775548 2.158266 - A08N -8.415068 4.989623 1.354524 - A09C -9.181118 8.369411 2.243393 - A10N -10.030494 8.692486 1.507075 - A11N -5.177090 9.800473 4.778064 - A12S -3.653588 9.169124 5.000220 - A13C -4.154616 7.516573 4.736227 - A14C -3.264318 6.429336 4.729194 - A15N -2.519451 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 9 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 2.675578 1.747300 - A02C -2.612029 4.118671 1.532541 - A03C -2.101745 5.443821 1.494585 - A04S -0.375367 5.833674 1.688730 - A05C 0.065186 4.589361 2.877122 - A06C -0.448850 3.321729 2.907680 - A07C -0.051087 2.396098 3.904959 - A08N 0.275814 1.610173 4.708701 - A09C 1.041864 4.989961 3.819832 - A10N 1.891240 5.313036 4.556150 - A11N -2.962164 6.421023 1.285161 - A12S -4.485666 5.789674 1.063005 - A13C -3.984638 4.137123 1.326998 - A14C -4.874936 3.049886 1.334031 - A15N -5.619803 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0001876888 - PAIRWISE POLARIZATION ENERGY -0.0000071418 - PAIRWISE DISPERSION ENERGY -0.0003825748 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000707698 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0005066355 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 10 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 7.462772 -4.315925 - A02C 5.527225 6.019679 -4.530684 - A03C 6.037509 4.694529 -4.568640 - A04S 7.763887 4.304676 -4.374495 - A05C 8.204440 5.548989 -3.186103 - A06C 7.690404 6.816621 -3.155545 - A07C 8.088167 7.742252 -2.158266 - A08N 8.415068 8.528177 -1.354524 - A09C 9.181118 5.148389 -2.243393 - A10N 10.030494 4.825314 -1.507075 - A11N 5.177090 3.717327 -4.778064 - A12S 3.653588 4.348676 -5.000220 - A13C 4.154616 6.001227 -4.736227 - A14C 3.264318 7.088464 -4.729194 - A15N 2.519451 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000244590 - PAIRWISE POLARIZATION ENERGY -0.0000012778 - PAIRWISE DISPERSION ENERGY -0.0000182021 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000439388 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 11 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 10.842222 -1.747300 - A02C 2.612029 9.399129 -1.532541 - A03C 2.101745 8.073979 -1.494585 - A04S 0.375367 7.684126 -1.688730 - A05C -0.065186 8.928439 -2.877122 - A06C 0.448850 10.196071 -2.907680 - A07C 0.051087 11.121702 -3.904959 - A08N -0.275814 11.907627 -4.708701 - A09C -1.041864 8.527839 -3.819832 - A10N -1.891240 8.204764 -4.556150 - A11N 2.962164 7.096777 -1.285161 - A12S 4.485666 7.728126 -1.063005 - A13C 3.984638 9.380677 -1.326998 - A14C 4.874936 10.467914 -1.334031 - A15N 5.619803 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 12 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 6.055028 16.442375 - A02C -9.803332 7.498121 16.657134 - A03C -10.313616 8.823271 16.695090 - A04S -12.039994 9.213124 16.500945 - A05C -12.480547 7.968811 15.312553 - A06C -11.966511 6.701179 15.281995 - A07C -12.364274 5.775548 14.284716 - A08N -12.691175 4.989623 13.480974 - A09C -13.457225 8.369411 14.369843 - A10N -14.306601 8.692486 13.633525 - A11N -9.453197 9.800473 16.904514 - A12S -7.929695 9.169124 17.126670 - A13C -8.430723 7.516573 16.862677 - A14C -7.540425 6.429336 16.855644 - A15N -6.795558 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 13 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 2.675578 13.873750 - A02C -6.888136 4.118671 13.658991 - A03C -6.377852 5.443821 13.621035 - A04S -4.651474 5.833674 13.815180 - A05C -4.210921 4.589361 15.003572 - A06C -4.724957 3.321729 15.034130 - A07C -4.327194 2.396098 16.031409 - A08N -4.000293 1.610173 16.835151 - A09C -3.234243 4.989961 15.946282 - A10N -2.384867 5.313036 16.682600 - A11N -7.238271 6.421023 13.411611 - A12S -8.761773 5.789674 13.189455 - A13C -8.260745 4.137123 13.453448 - A14C -9.151043 3.049886 13.460481 - A15N -9.895910 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000059620 - PAIRWISE POLARIZATION ENERGY -0.0000019679 - PAIRWISE DISPERSION ENERGY -0.0000102120 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000181419 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 14 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 7.462772 7.810525 - A02C 1.251118 6.019679 7.595766 - A03C 1.761402 4.694529 7.557810 - A04S 3.487780 4.304677 7.751955 - A05C 3.928333 5.548990 8.940347 - A06C 3.414296 6.816622 8.970905 - A07C 3.812058 7.742253 9.968184 - A08N 4.138959 8.528178 10.771926 - A09C 4.905010 5.148391 9.883058 - A10N 5.754386 4.825316 10.619376 - A11N 0.900984 3.717327 7.348386 - A12S -0.622518 4.348675 7.126230 - A13C -0.121491 6.001226 7.390223 - A14C -1.011790 7.088463 7.397255 - A15N -1.756657 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 15 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 10.842222 10.379150 - A02C -1.664079 9.399129 10.593909 - A03C -2.174363 8.073979 10.631865 - A04S -3.900741 7.684127 10.437720 - A05C -4.341294 8.928440 9.249328 - A06C -3.827257 10.196072 9.218770 - A07C -4.225019 11.121703 8.221491 - A08N -4.551920 11.907628 7.417749 - A09C -5.317971 8.527841 8.306617 - A10N -6.167347 8.204766 7.570299 - A11N -1.313945 7.096777 10.841289 - A12S 0.209557 7.728125 11.063445 - A13C -0.291470 9.380676 10.799452 - A14C 0.598829 10.467913 10.792420 - A15N 1.343696 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 16 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 12.813928 4.315925 - A02C -5.527225 14.257021 4.530684 - A03C -6.037509 15.582171 4.568640 - A04S -7.763887 15.972024 4.374495 - A05C -8.204440 14.727711 3.186103 - A06C -7.690404 13.460079 3.155545 - A07C -8.088167 12.534448 2.158266 - A08N -8.415068 11.748523 1.354524 - A09C -9.181118 15.128311 2.243393 - A10N -10.030494 15.451386 1.507075 - A11N -5.177090 16.559373 4.778064 - A12S -3.653588 15.928024 5.000220 - A13C -4.154616 14.275473 4.736227 - A14C -3.264318 13.188236 4.729194 - A15N -2.519451 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 17 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 9.434478 1.747300 - A02C -2.612029 10.877571 1.532541 - A03C -2.101745 12.202721 1.494585 - A04S -0.375367 12.592574 1.688730 - A05C 0.065186 11.348261 2.877122 - A06C -0.448850 10.080629 2.907680 - A07C -0.051087 9.154998 3.904959 - A08N 0.275814 8.369073 4.708701 - A09C 1.041864 11.748861 3.819832 - A10N 1.891240 12.071936 4.556150 - A11N -2.962164 13.179923 1.285161 - A12S -4.485666 12.548574 1.063005 - A13C -3.984638 10.896023 1.326998 - A14C -4.874936 9.808786 1.334031 - A15N -5.619803 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 18 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 14.221672 -4.315925 - A02C 5.527225 12.778579 -4.530684 - A03C 6.037509 11.453429 -4.568640 - A04S 7.763887 11.063576 -4.374495 - A05C 8.204440 12.307889 -3.186103 - A06C 7.690404 13.575521 -3.155545 - A07C 8.088167 14.501152 -2.158266 - A08N 8.415068 15.287077 -1.354524 - A09C 9.181118 11.907289 -2.243393 - A10N 10.030494 11.584214 -1.507075 - A11N 5.177090 10.476227 -4.778064 - A12S 3.653588 11.107576 -5.000220 - A13C 4.154616 12.760127 -4.736227 - A14C 3.264318 13.847364 -4.729194 - A15N 2.519451 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 19 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 17.601122 -1.747300 - A02C 2.612029 16.158029 -1.532541 - A03C 2.101745 14.832879 -1.494585 - A04S 0.375367 14.443026 -1.688730 - A05C -0.065186 15.687339 -2.877122 - A06C 0.448850 16.954971 -2.907680 - A07C 0.051087 17.880602 -3.904959 - A08N -0.275814 18.666527 -4.708701 - A09C -1.041864 15.286739 -3.819832 - A10N -1.891240 14.963664 -4.556150 - A11N 2.962164 13.855677 -1.285161 - A12S 4.485666 14.487026 -1.063005 - A13C 3.984638 16.139577 -1.326998 - A14C 4.874936 17.226814 -1.334031 - A15N 5.619803 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 20 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 12.813928 16.442375 - A02C -9.803332 14.257021 16.657134 - A03C -10.313616 15.582171 16.695090 - A04S -12.039994 15.972024 16.500945 - A05C -12.480547 14.727711 15.312553 - A06C -11.966511 13.460079 15.281995 - A07C -12.364274 12.534448 14.284716 - A08N -12.691175 11.748523 13.480974 - A09C -13.457225 15.128311 14.369843 - A10N -14.306601 15.451386 13.633525 - A11N -9.453197 16.559373 16.904514 - A12S -7.929695 15.928024 17.126670 - A13C -8.430723 14.275473 16.862677 - A14C -7.540425 13.188236 16.855644 - A15N -6.795558 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 21 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 9.434478 13.873750 - A02C -6.888136 10.877571 13.658991 - A03C -6.377852 12.202721 13.621035 - A04S -4.651474 12.592574 13.815180 - A05C -4.210921 11.348261 15.003572 - A06C -4.724957 10.080629 15.034130 - A07C -4.327194 9.154998 16.031409 - A08N -4.000293 8.369073 16.835151 - A09C -3.234243 11.748861 15.946282 - A10N -2.384867 12.071936 16.682600 - A11N -7.238271 13.179923 13.411611 - A12S -8.761773 12.548574 13.189455 - A13C -8.260745 10.896023 13.453448 - A14C -9.151043 9.808786 13.460481 - A15N -9.895910 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 22 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 14.221672 7.810525 - A02C 1.251118 12.778579 7.595766 - A03C 1.761402 11.453429 7.557810 - A04S 3.487780 11.063577 7.751955 - A05C 3.928333 12.307890 8.940347 - A06C 3.414296 13.575522 8.970905 - A07C 3.812058 14.501153 9.968184 - A08N 4.138959 15.287078 10.771926 - A09C 4.905010 11.907291 9.883058 - A10N 5.754386 11.584216 10.619376 - A11N 0.900984 10.476227 7.348386 - A12S -0.622518 11.107575 7.126230 - A13C -0.121491 12.760126 7.390223 - A14C -1.011790 13.847363 7.397255 - A15N -1.756657 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 23 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 17.601122 10.379150 - A02C -1.664079 16.158029 10.593909 - A03C -2.174363 14.832879 10.631865 - A04S -3.900741 14.443027 10.437720 - A05C -4.341294 15.687340 9.249328 - A06C -3.827257 16.954972 9.218770 - A07C -4.225019 17.880603 8.221491 - A08N -4.551920 18.666528 7.417749 - A09C -5.317971 15.286741 8.306617 - A10N -6.167347 14.963666 7.570299 - A11N -1.313945 13.855677 10.841289 - A12S 0.209557 14.487025 11.063445 - A13C -0.291470 16.139576 10.799452 - A14C 0.598829 17.226813 10.792420 - A15N 1.343696 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 24 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -6.509027 19.572828 4.315925 - A02C -5.527225 21.015921 4.530684 - A03C -6.037509 22.341071 4.568640 - A04S -7.763887 22.730924 4.374495 - A05C -8.204440 21.486611 3.186103 - A06C -7.690404 20.218979 3.155545 - A07C -8.088167 19.293348 2.158266 - A08N -8.415068 18.507423 1.354524 - A09C -9.181118 21.887211 2.243393 - A10N -10.030494 22.210286 1.507075 - A11N -5.177090 23.318273 4.778064 - A12S -3.653588 22.686924 5.000220 - A13C -4.154616 21.034373 4.736227 - A14C -3.264318 19.947136 4.729194 - A15N -2.519451 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0052997977 - PAIRWISE POLARIZATION ENERGY -0.0004115679 - PAIRWISE DISPERSION ENERGY -0.0090620393 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0018995793 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0128738257 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 25 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -1.630227 16.193378 1.747300 - A02C -2.612029 17.636471 1.532541 - A03C -2.101745 18.961621 1.494585 - A04S -0.375367 19.351474 1.688730 - A05C 0.065186 18.107161 2.877122 - A06C -0.448850 16.839529 2.907680 - A07C -0.051087 15.913898 3.904959 - A08N 0.275814 15.127973 4.708701 - A09C 1.041864 18.507761 3.819832 - A10N 1.891240 18.830836 4.556150 - A11N -2.962164 19.938823 1.285161 - A12S -4.485666 19.307474 1.063005 - A13C -3.984638 17.654923 1.326998 - A14C -4.874936 16.567686 1.334031 - A15N -5.619803 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 26 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 6.509027 20.980572 -4.315925 - A02C 5.527225 19.537479 -4.530684 - A03C 6.037509 18.212329 -4.568640 - A04S 7.763887 17.822476 -4.374495 - A05C 8.204440 19.066789 -3.186103 - A06C 7.690404 20.334421 -3.155545 - A07C 8.088167 21.260052 -2.158266 - A08N 8.415068 22.045977 -1.354524 - A09C 9.181118 18.666189 -2.243393 - A10N 10.030494 18.343114 -1.507075 - A11N 5.177090 17.235127 -4.778064 - A12S 3.653588 17.866476 -5.000220 - A13C 4.154616 19.519027 -4.736227 - A14C 3.264318 20.606264 -4.729194 - A15N 2.519451 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000558284 - PAIRWISE POLARIZATION ENERGY -0.0000052238 - PAIRWISE DISPERSION ENERGY -0.0000119700 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000730222 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 27 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 1.630227 24.360022 -1.747300 - A02C 2.612029 22.916929 -1.532541 - A03C 2.101745 21.591779 -1.494585 - A04S 0.375367 21.201926 -1.688730 - A05C -0.065186 22.446239 -2.877122 - A06C 0.448850 23.713871 -2.907680 - A07C 0.051087 24.639502 -3.904959 - A08N -0.275814 25.425427 -4.708701 - A09C -1.041864 22.045639 -3.819832 - A10N -1.891240 21.722564 -4.556150 - A11N 2.962164 20.614577 -1.285161 - A12S 4.485666 21.245926 -1.063005 - A13C 3.984638 22.898477 -1.326998 - A14C 4.874936 23.985714 -1.334031 - A15N 5.619803 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 28 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -10.785134 19.572828 16.442375 - A02C -9.803332 21.015921 16.657134 - A03C -10.313616 22.341071 16.695090 - A04S -12.039994 22.730924 16.500945 - A05C -12.480547 21.486611 15.312553 - A06C -11.966511 20.218979 15.281995 - A07C -12.364274 19.293348 14.284716 - A08N -12.691175 18.507423 13.480974 - A09C -13.457225 21.887211 14.369843 - A10N -14.306601 22.210286 13.633525 - A11N -9.453197 23.318273 16.904514 - A12S -7.929695 22.686924 17.126670 - A13C -8.430723 21.034373 16.862677 - A14C -7.540425 19.947136 16.855644 - A15N -6.795558 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 29 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S -5.906334 16.193378 13.873750 - A02C -6.888136 17.636471 13.658991 - A03C -6.377852 18.961621 13.621035 - A04S -4.651474 19.351474 13.815180 - A05C -4.210921 18.107161 15.003572 - A06C -4.724957 16.839529 15.034130 - A07C -4.327194 15.913898 16.031409 - A08N -4.000293 15.127973 16.835151 - A09C -3.234243 18.507761 15.946282 - A10N -2.384867 18.830836 16.682600 - A11N -7.238271 19.938823 13.411611 - A12S -8.761773 19.307474 13.189455 - A13C -8.260745 17.654923 13.453448 - A14C -9.151043 16.567686 13.460481 - A15N -9.895910 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 30 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 2.232919 20.980572 7.810525 - A02C 1.251118 19.537479 7.595766 - A03C 1.761402 18.212329 7.557810 - A04S 3.487780 17.822477 7.751955 - A05C 3.928333 19.066790 8.940347 - A06C 3.414296 20.334422 8.970905 - A07C 3.812058 21.260053 9.968184 - A08N 4.138959 22.045978 10.771926 - A09C 4.905010 18.666191 9.883058 - A10N 5.754386 18.343116 10.619376 - A11N 0.900984 17.235127 7.348386 - A12S -0.622518 17.866475 7.126230 - A13C -0.121491 19.519026 7.390223 - A14C -1.011790 20.606263 7.397255 - A15N -1.756657 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 31 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S -2.645880 24.360022 10.379150 - A02C -1.664079 22.916929 10.593909 - A03C -2.174363 21.591779 10.631865 - A04S -3.900741 21.201927 10.437720 - A05C -4.341294 22.446240 9.249328 - A06C -3.827257 23.713872 9.218770 - A07C -4.225019 24.639503 8.221491 - A08N -4.551920 25.425428 7.417749 - A09C -5.317971 22.045641 8.306617 - A10N -6.167347 21.722566 7.570299 - A11N -1.313945 20.614577 10.841289 - A12S 0.209557 21.245925 11.063445 - A13C -0.291470 22.898476 10.799452 - A14C 0.598829 23.985713 10.792420 - A15N 1.343696 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048287014 - PAIRWISE POLARIZATION ENERGY -0.0010313923 - PAIRWISE DISPERSION ENERGY -0.0036105593 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780584 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487114 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 32 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 -0.703872 4.315925 - A02C 6.475175 0.739221 4.530684 - A03C 5.964891 2.064371 4.568640 - A04S 4.238513 2.454224 4.374495 - A05C 3.797960 1.209911 3.186103 - A06C 4.311996 -0.057721 3.155545 - A07C 3.914233 -0.983352 2.158266 - A08N 3.587332 -1.769277 1.354524 - A09C 2.821282 1.610511 2.243393 - A10N 1.971906 1.933586 1.507075 - A11N 6.825310 3.041573 4.778064 - A12S 8.348812 2.410224 5.000220 - A13C 7.847784 0.757673 4.736227 - A14C 8.738082 -0.329564 4.729194 - A15N 9.482949 -1.230593 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 33 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 -4.083322 1.747300 - A02C 9.390371 -2.640229 1.532541 - A03C 9.900655 -1.315079 1.494585 - A04S 11.627033 -0.925226 1.688730 - A05C 12.067586 -2.169539 2.877122 - A06C 11.553550 -3.437171 2.907680 - A07C 11.951313 -4.362802 3.904959 - A08N 12.278214 -5.148727 4.708701 - A09C 13.044264 -1.768939 3.819832 - A10N 13.893640 -1.445864 4.556150 - A11N 9.040236 -0.337877 1.285161 - A12S 7.516734 -0.969226 1.063005 - A13C 8.017762 -2.621777 1.326998 - A14C 7.127464 -3.709014 1.334031 - A15N 6.382597 -4.610043 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 34 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 0.703872 -4.315925 - A02C 17.529625 -0.739221 -4.530684 - A03C 18.039909 -2.064371 -4.568640 - A04S 19.766287 -2.454224 -4.374495 - A05C 20.206840 -1.209911 -3.186103 - A06C 19.692804 0.057721 -3.155545 - A07C 20.090567 0.983352 -2.158266 - A08N 20.417468 1.769277 -1.354524 - A09C 21.183518 -1.610511 -2.243393 - A10N 22.032894 -1.933586 -1.507075 - A11N 17.179490 -3.041573 -4.778064 - A12S 15.655988 -2.410224 -5.000220 - A13C 16.157016 -0.757673 -4.736227 - A14C 15.266718 0.329564 -4.729194 - A15N 14.521851 1.230593 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 35 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 4.083322 -1.747300 - A02C 14.614429 2.640229 -1.532541 - A03C 14.104145 1.315079 -1.494585 - A04S 12.377767 0.925226 -1.688730 - A05C 11.937214 2.169539 -2.877122 - A06C 12.451250 3.437171 -2.907680 - A07C 12.053487 4.362802 -3.904959 - A08N 11.726586 5.148727 -4.708701 - A09C 10.960536 1.768939 -3.819832 - A10N 10.111160 1.445864 -4.556150 - A11N 14.964564 0.337877 -1.285161 - A12S 16.488066 0.969226 -1.063005 - A13C 15.987038 2.621777 -1.326998 - A14C 16.877336 3.709014 -1.334031 - A15N 17.622203 4.610043 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0053861361 - PAIRWISE POLARIZATION ENERGY -0.0006619356 - PAIRWISE DISPERSION ENERGY -0.0102862817 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0012961354 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0150382180 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 36 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 -0.703872 16.442375 - A02C 2.199068 0.739221 16.657134 - A03C 1.688784 2.064371 16.695090 - A04S -0.037594 2.454224 16.500945 - A05C -0.478147 1.209911 15.312553 - A06C 0.035889 -0.057721 15.281995 - A07C -0.361874 -0.983352 14.284716 - A08N -0.688775 -1.769277 13.480974 - A09C -1.454825 1.610511 14.369843 - A10N -2.304201 1.933586 13.633525 - A11N 2.549203 3.041573 16.904514 - A12S 4.072705 2.410224 17.126670 - A13C 3.571677 0.757673 16.862677 - A14C 4.461975 -0.329564 16.855644 - A15N 5.206842 -1.230593 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 37 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 -4.083322 13.873750 - A02C 5.114264 -2.640229 13.658991 - A03C 5.624548 -1.315079 13.621035 - A04S 7.350926 -0.925226 13.815180 - A05C 7.791479 -2.169539 15.003572 - A06C 7.277443 -3.437171 15.034130 - A07C 7.675206 -4.362802 16.031409 - A08N 8.002107 -5.148727 16.835151 - A09C 8.768157 -1.768939 15.946282 - A10N 9.617533 -1.445864 16.682600 - A11N 4.764129 -0.337877 13.411611 - A12S 3.240627 -0.969226 13.189455 - A13C 3.741655 -2.621777 13.453448 - A14C 2.851357 -3.709014 13.460481 - A15N 2.106490 -4.610043 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 38 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 0.703872 7.810525 - A02C 13.253518 -0.739221 7.595766 - A03C 13.763802 -2.064371 7.557810 - A04S 15.490180 -2.454223 7.751955 - A05C 15.930733 -1.209910 8.940347 - A06C 15.416696 0.057722 8.970905 - A07C 15.814458 0.983353 9.968184 - A08N 16.141359 1.769278 10.771926 - A09C 16.907410 -1.610509 9.883058 - A10N 17.756786 -1.933584 10.619376 - A11N 12.903384 -3.041573 7.348386 - A12S 11.379882 -2.410225 7.126230 - A13C 11.880909 -0.757674 7.390223 - A14C 10.990610 0.329563 7.397255 - A15N 10.245743 1.230591 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 39 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 4.083322 10.379150 - A02C 10.338321 2.640229 10.593909 - A03C 9.828037 1.315079 10.631865 - A04S 8.101659 0.925227 10.437720 - A05C 7.661106 2.169540 9.249328 - A06C 8.175143 3.437172 9.218770 - A07C 7.777381 4.362803 8.221491 - A08N 7.450480 5.148728 7.417749 - A09C 6.684429 1.768941 8.306617 - A10N 5.835053 1.445866 7.570299 - A11N 10.688455 0.337877 10.841289 - A12S 12.211957 0.969225 11.063445 - A13C 11.710930 2.621776 10.799452 - A14C 12.601229 3.709013 10.792420 - A15N 13.346096 4.610041 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000107809 - PAIRWISE POLARIZATION ENERGY 0.0000024710 - PAIRWISE DISPERSION ENERGY -0.0000064008 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000068512 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 40 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 6.055028 4.315925 - A02C 6.475175 7.498121 4.530684 - A03C 5.964891 8.823271 4.568640 - A04S 4.238513 9.213124 4.374495 - A05C 3.797960 7.968811 3.186103 - A06C 4.311996 6.701179 3.155545 - A07C 3.914233 5.775548 2.158266 - A08N 3.587332 4.989623 1.354524 - A09C 2.821282 8.369411 2.243393 - A10N 1.971906 8.692486 1.507075 - A11N 6.825310 9.800473 4.778064 - A12S 8.348812 9.169124 5.000220 - A13C 7.847784 7.516573 4.736227 - A14C 8.738082 6.429336 4.729194 - A15N 9.482949 5.528307 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 41 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 2.675578 1.747300 - A02C 9.390371 4.118671 1.532541 - A03C 9.900655 5.443821 1.494585 - A04S 11.627033 5.833674 1.688730 - A05C 12.067586 4.589361 2.877122 - A06C 11.553550 3.321729 2.907680 - A07C 11.951313 2.396098 3.904959 - A08N 12.278214 1.610173 4.708701 - A09C 13.044264 4.989961 3.819832 - A10N 13.893640 5.313036 4.556150 - A11N 9.040236 6.421023 1.285161 - A12S 7.516734 5.789674 1.063005 - A13C 8.017762 4.137123 1.326998 - A14C 7.127464 3.049886 1.334031 - A15N 6.382597 2.148857 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000682193 - PAIRWISE POLARIZATION ENERGY 0.0000049121 - PAIRWISE DISPERSION ENERGY -0.0000178991 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000552323 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 42 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 7.462772 -4.315925 - A02C 17.529625 6.019679 -4.530684 - A03C 18.039909 4.694529 -4.568640 - A04S 19.766287 4.304676 -4.374495 - A05C 20.206840 5.548989 -3.186103 - A06C 19.692804 6.816621 -3.155545 - A07C 20.090567 7.742252 -2.158266 - A08N 20.417468 8.528177 -1.354524 - A09C 21.183518 5.148389 -2.243393 - A10N 22.032894 4.825314 -1.507075 - A11N 17.179490 3.717327 -4.778064 - A12S 15.655988 4.348676 -5.000220 - A13C 16.157016 6.001227 -4.736227 - A14C 15.266718 7.088464 -4.729194 - A15N 14.521851 7.989493 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 43 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 10.842222 -1.747300 - A02C 14.614429 9.399129 -1.532541 - A03C 14.104145 8.073979 -1.494585 - A04S 12.377767 7.684126 -1.688730 - A05C 11.937214 8.928439 -2.877122 - A06C 12.451250 10.196071 -2.907680 - A07C 12.053487 11.121702 -3.904959 - A08N 11.726586 11.907627 -4.708701 - A09C 10.960536 8.527839 -3.819832 - A10N 10.111160 8.204764 -4.556150 - A11N 14.964564 7.096777 -1.285161 - A12S 16.488066 7.728126 -1.063005 - A13C 15.987038 9.380677 -1.326998 - A14C 16.877336 10.467914 -1.334031 - A15N 17.622203 11.368943 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 44 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 6.055028 16.442375 - A02C 2.199068 7.498121 16.657134 - A03C 1.688784 8.823271 16.695090 - A04S -0.037594 9.213124 16.500945 - A05C -0.478147 7.968811 15.312553 - A06C 0.035889 6.701179 15.281995 - A07C -0.361874 5.775548 14.284716 - A08N -0.688775 4.989623 13.480974 - A09C -1.454825 8.369411 14.369843 - A10N -2.304201 8.692486 13.633525 - A11N 2.549203 9.800473 16.904514 - A12S 4.072705 9.169124 17.126670 - A13C 3.571677 7.516573 16.862677 - A14C 4.461975 6.429336 16.855644 - A15N 5.206842 5.528307 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 45 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 2.675578 13.873750 - A02C 5.114264 4.118671 13.658991 - A03C 5.624548 5.443821 13.621035 - A04S 7.350926 5.833674 13.815180 - A05C 7.791479 4.589361 15.003572 - A06C 7.277443 3.321729 15.034130 - A07C 7.675206 2.396098 16.031409 - A08N 8.002107 1.610173 16.835151 - A09C 8.768157 4.989961 15.946282 - A10N 9.617533 5.313036 16.682600 - A11N 4.764129 6.421023 13.411611 - A12S 3.240627 5.789674 13.189455 - A13C 3.741655 4.137123 13.453448 - A14C 2.851357 3.049886 13.460481 - A15N 2.106490 2.148857 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000066 - PAIRWISE POLARIZATION ENERGY -0.0000000235 - PAIRWISE DISPERSION ENERGY -0.0000000269 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000000438 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 46 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 7.462772 7.810525 - A02C 13.253518 6.019679 7.595766 - A03C 13.763802 4.694529 7.557810 - A04S 15.490180 4.304677 7.751955 - A05C 15.930733 5.548990 8.940347 - A06C 15.416696 6.816622 8.970905 - A07C 15.814458 7.742253 9.968184 - A08N 16.141359 8.528178 10.771926 - A09C 16.907410 5.148391 9.883058 - A10N 17.756786 4.825316 10.619376 - A11N 12.903384 3.717327 7.348386 - A12S 11.379882 4.348675 7.126230 - A13C 11.880909 6.001226 7.390223 - A14C 10.990610 7.088463 7.397255 - A15N 10.245743 7.989491 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 47 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 10.842222 10.379150 - A02C 10.338321 9.399129 10.593909 - A03C 9.828037 8.073979 10.631865 - A04S 8.101659 7.684127 10.437720 - A05C 7.661106 8.928440 9.249328 - A06C 8.175143 10.196072 9.218770 - A07C 7.777381 11.121703 8.221491 - A08N 7.450480 11.907628 7.417749 - A09C 6.684429 8.527841 8.306617 - A10N 5.835053 8.204766 7.570299 - A11N 10.688455 7.096777 10.841289 - A12S 12.211957 7.728125 11.063445 - A13C 11.710930 9.380676 10.799452 - A14C 12.601229 10.467913 10.792420 - A15N 13.346096 11.368941 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 48 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 12.813928 4.315925 - A02C 6.475175 14.257021 4.530684 - A03C 5.964891 15.582171 4.568640 - A04S 4.238513 15.972024 4.374495 - A05C 3.797960 14.727711 3.186103 - A06C 4.311996 13.460079 3.155545 - A07C 3.914233 12.534448 2.158266 - A08N 3.587332 11.748523 1.354524 - A09C 2.821282 15.128311 2.243393 - A10N 1.971906 15.451386 1.507075 - A11N 6.825310 16.559373 4.778064 - A12S 8.348812 15.928024 5.000220 - A13C 7.847784 14.275473 4.736227 - A14C 8.738082 13.188236 4.729194 - A15N 9.482949 12.287207 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 49 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 9.434478 1.747300 - A02C 9.390371 10.877571 1.532541 - A03C 9.900655 12.202721 1.494585 - A04S 11.627033 12.592574 1.688730 - A05C 12.067586 11.348261 2.877122 - A06C 11.553550 10.080629 2.907680 - A07C 11.951313 9.154998 3.904959 - A08N 12.278214 8.369073 4.708701 - A09C 13.044264 11.748861 3.819832 - A10N 13.893640 12.071936 4.556150 - A11N 9.040236 13.179923 1.285161 - A12S 7.516734 12.548574 1.063005 - A13C 8.017762 10.896023 1.326998 - A14C 7.127464 9.808786 1.334031 - A15N 6.382597 8.907757 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 50 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 14.221672 -4.315925 - A02C 17.529625 12.778579 -4.530684 - A03C 18.039909 11.453429 -4.568640 - A04S 19.766287 11.063576 -4.374495 - A05C 20.206840 12.307889 -3.186103 - A06C 19.692804 13.575521 -3.155545 - A07C 20.090567 14.501152 -2.158266 - A08N 20.417468 15.287077 -1.354524 - A09C 21.183518 11.907289 -2.243393 - A10N 22.032894 11.584214 -1.507075 - A11N 17.179490 10.476227 -4.778064 - A12S 15.655988 11.107576 -5.000220 - A13C 16.157016 12.760127 -4.736227 - A14C 15.266718 13.847364 -4.729194 - A15N 14.521851 14.748393 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 51 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 17.601122 -1.747300 - A02C 14.614429 16.158029 -1.532541 - A03C 14.104145 14.832879 -1.494585 - A04S 12.377767 14.443026 -1.688730 - A05C 11.937214 15.687339 -2.877122 - A06C 12.451250 16.954971 -2.907680 - A07C 12.053487 17.880602 -3.904959 - A08N 11.726586 18.666527 -4.708701 - A09C 10.960536 15.286739 -3.819832 - A10N 10.111160 14.963664 -4.556150 - A11N 14.964564 13.855677 -1.285161 - A12S 16.488066 14.487026 -1.063005 - A13C 15.987038 16.139577 -1.326998 - A14C 16.877336 17.226814 -1.334031 - A15N 17.622203 18.127843 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 52 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 12.813928 16.442375 - A02C 2.199068 14.257021 16.657134 - A03C 1.688784 15.582171 16.695090 - A04S -0.037594 15.972024 16.500945 - A05C -0.478147 14.727711 15.312553 - A06C 0.035889 13.460079 15.281995 - A07C -0.361874 12.534448 14.284716 - A08N -0.688775 11.748523 13.480974 - A09C -1.454825 15.128311 14.369843 - A10N -2.304201 15.451386 13.633525 - A11N 2.549203 16.559373 16.904514 - A12S 4.072705 15.928024 17.126670 - A13C 3.571677 14.275473 16.862677 - A14C 4.461975 13.188236 16.855644 - A15N 5.206842 12.287207 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 53 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 9.434478 13.873750 - A02C 5.114264 10.877571 13.658991 - A03C 5.624548 12.202721 13.621035 - A04S 7.350926 12.592574 13.815180 - A05C 7.791479 11.348261 15.003572 - A06C 7.277443 10.080629 15.034130 - A07C 7.675206 9.154998 16.031409 - A08N 8.002107 8.369073 16.835151 - A09C 8.768157 11.748861 15.946282 - A10N 9.617533 12.071936 16.682600 - A11N 4.764129 13.179923 13.411611 - A12S 3.240627 12.548574 13.189455 - A13C 3.741655 10.896023 13.453448 - A14C 2.851357 9.808786 13.460481 - A15N 2.106490 8.907757 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 54 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 14.221672 7.810525 - A02C 13.253518 12.778579 7.595766 - A03C 13.763802 11.453429 7.557810 - A04S 15.490180 11.063577 7.751955 - A05C 15.930733 12.307890 8.940347 - A06C 15.416696 13.575522 8.970905 - A07C 15.814458 14.501153 9.968184 - A08N 16.141359 15.287078 10.771926 - A09C 16.907410 11.907291 9.883058 - A10N 17.756786 11.584216 10.619376 - A11N 12.903384 10.476227 7.348386 - A12S 11.379882 11.107575 7.126230 - A13C 11.880909 12.760126 7.390223 - A14C 10.990610 13.847363 7.397255 - A15N 10.245743 14.748391 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 55 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 17.601122 10.379150 - A02C 10.338321 16.158029 10.593909 - A03C 9.828037 14.832879 10.631865 - A04S 8.101659 14.443027 10.437720 - A05C 7.661106 15.687340 9.249328 - A06C 8.175143 16.954972 9.218770 - A07C 7.777381 17.880603 8.221491 - A08N 7.450480 18.666528 7.417749 - A09C 6.684429 15.286741 8.306617 - A10N 5.835053 14.963666 7.570299 - A11N 10.688455 13.855677 10.841289 - A12S 12.211957 14.487025 11.063445 - A13C 11.710930 16.139576 10.799452 - A14C 12.601229 17.226813 10.792420 - A15N 13.346096 18.127841 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 56 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 5.493373 19.572828 4.315925 - A02C 6.475175 21.015921 4.530684 - A03C 5.964891 22.341071 4.568640 - A04S 4.238513 22.730924 4.374495 - A05C 3.797960 21.486611 3.186103 - A06C 4.311996 20.218979 3.155545 - A07C 3.914233 19.293348 2.158266 - A08N 3.587332 18.507423 1.354524 - A09C 2.821282 21.887211 2.243393 - A10N 1.971906 22.210286 1.507075 - A11N 6.825310 23.318273 4.778064 - A12S 8.348812 22.686924 5.000220 - A13C 7.847784 21.034373 4.736227 - A14C 8.738082 19.947136 4.729194 - A15N 9.482949 19.046107 4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 57 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 10.372173 16.193378 1.747300 - A02C 9.390371 17.636471 1.532541 - A03C 9.900655 18.961621 1.494585 - A04S 11.627033 19.351474 1.688730 - A05C 12.067586 18.107161 2.877122 - A06C 11.553550 16.839529 2.907680 - A07C 11.951313 15.913898 3.904959 - A08N 12.278214 15.127973 4.708701 - A09C 13.044264 18.507761 3.819832 - A10N 13.893640 18.830836 4.556150 - A11N 9.040236 19.938823 1.285161 - A12S 7.516734 19.307474 1.063005 - A13C 8.017762 17.654923 1.326998 - A14C 7.127464 16.567686 1.334031 - A15N 6.382597 15.666657 1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 58 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 18.511427 20.980572 -4.315925 - A02C 17.529625 19.537479 -4.530684 - A03C 18.039909 18.212329 -4.568640 - A04S 19.766287 17.822476 -4.374495 - A05C 20.206840 19.066789 -3.186103 - A06C 19.692804 20.334421 -3.155545 - A07C 20.090567 21.260052 -2.158266 - A08N 20.417468 22.045977 -1.354524 - A09C 21.183518 18.666189 -2.243393 - A10N 22.032894 18.343114 -1.507075 - A11N 17.179490 17.235127 -4.778064 - A12S 15.655988 17.866476 -5.000220 - A13C 16.157016 19.519027 -4.736227 - A14C 15.266718 20.606264 -4.729194 - A15N 14.521851 21.507293 -4.697544 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 59 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 13.632627 24.360022 -1.747300 - A02C 14.614429 22.916929 -1.532541 - A03C 14.104145 21.591779 -1.494585 - A04S 12.377767 21.201926 -1.688730 - A05C 11.937214 22.446239 -2.877122 - A06C 12.451250 23.713871 -2.907680 - A07C 12.053487 24.639502 -3.904959 - A08N 11.726586 25.425427 -4.708701 - A09C 10.960536 22.045639 -3.819832 - A10N 10.111160 21.722564 -4.556150 - A11N 14.964564 20.614577 -1.285161 - A12S 16.488066 21.245926 -1.063005 - A13C 15.987038 22.898477 -1.326998 - A14C 16.877336 23.985714 -1.334031 - A15N 17.622203 24.886743 -1.365681 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0048286961 - PAIRWISE POLARIZATION ENERGY -0.0010314033 - PAIRWISE DISPERSION ENERGY -0.0036105715 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0005780855 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0100487565 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 60 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 1.217266 19.572828 16.442375 - A02C 2.199068 21.015921 16.657134 - A03C 1.688784 22.341071 16.695090 - A04S -0.037594 22.730924 16.500945 - A05C -0.478147 21.486611 15.312553 - A06C 0.035889 20.218979 15.281995 - A07C -0.361874 19.293348 14.284716 - A08N -0.688775 18.507423 13.480974 - A09C -1.454825 21.887211 14.369843 - A10N -2.304201 22.210286 13.633525 - A11N 2.549203 23.318273 16.904514 - A12S 4.072705 22.686924 17.126670 - A13C 3.571677 21.034373 16.862677 - A14C 4.461975 19.947136 16.855644 - A15N 5.206842 19.046107 16.823994 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 61 (XXII_exp_N2_1_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_1_L - A01S 6.096066 16.193378 13.873750 - A02C 5.114264 17.636471 13.658991 - A03C 5.624548 18.961621 13.621035 - A04S 7.350926 19.351474 13.815180 - A05C 7.791479 18.107161 15.003572 - A06C 7.277443 16.839529 15.034130 - A07C 7.675206 15.913898 16.031409 - A08N 8.002107 15.127973 16.835151 - A09C 8.768157 18.507761 15.946282 - A10N 9.617533 18.830836 16.682600 - A11N 4.764129 19.938823 13.411611 - A12S 3.240627 19.307474 13.189455 - A13C 3.741655 17.654923 13.453448 - A14C 2.851357 16.567686 13.460481 - A15N 2.106490 15.666657 13.492131 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 62 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 14.235319 20.980572 7.810525 - A02C 13.253518 19.537479 7.595766 - A03C 13.763802 18.212329 7.557810 - A04S 15.490180 17.822477 7.751955 - A05C 15.930733 19.066790 8.940347 - A06C 15.416696 20.334422 8.970905 - A07C 15.814458 21.260053 9.968184 - A08N 16.141359 22.045978 10.771926 - A09C 16.907410 18.666191 9.883058 - A10N 17.756786 18.343116 10.619376 - A11N 12.903384 17.235127 7.348386 - A12S 11.379882 17.866475 7.126230 - A13C 11.880909 19.519026 7.390223 - A14C 10.990610 20.606263 7.397255 - A15N 10.245743 21.507291 7.428905 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY 0.0000000000 - PAIRWISE POLARIZATION ENERGY 0.0000000000 - PAIRWISE DISPERSION ENERGY 0.0000000000 - PAIRWISE EXCHANGE REPULSION ENERGY 0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY 0.0000000000 - - --------------------------------------------------------- - PAIRWISE ENERGY BETWEEN FRAGMENT 63 (XXII_exp_N2_2_L) AND LIGAND 0 (XXII_exp_N2_1_L) -fragment XXII_exp_N2_2_L - A01S 9.356520 24.360022 10.379150 - A02C 10.338321 22.916929 10.593909 - A03C 9.828037 21.591779 10.631865 - A04S 8.101659 21.201927 10.437720 - A05C 7.661106 22.446240 9.249328 - A06C 8.175143 23.713872 9.218770 - A07C 7.777381 24.639503 8.221491 - A08N 7.450480 25.425428 7.417749 - A09C 6.684429 22.045641 8.306617 - A10N 5.835053 21.722566 7.570299 - A11N 10.688455 20.614577 10.841289 - A12S 12.211957 21.245925 11.063445 - A13C 11.710930 22.898476 10.799452 - A14C 12.601229 23.985713 10.792420 - A15N 13.346096 24.886741 10.760770 - -fragment XXII_exp_N2_1_L - A01S -6.509027 -0.703872 4.315925 - A02C -5.527225 0.739221 4.530684 - A03C -6.037509 2.064371 4.568640 - A04S -7.763887 2.454224 4.374495 - A05C -8.204440 1.209911 3.186103 - A06C -7.690404 -0.057721 3.155545 - A07C -8.088167 -0.983352 2.158266 - A08N -8.415068 -1.769277 1.354524 - A09C -9.181118 1.610511 2.243393 - A10N -10.030494 1.933586 1.507075 - A11N -5.177090 3.041573 4.778064 - A12S -3.653588 2.410224 5.000220 - A13C -4.154616 0.757673 4.736227 - A14C -3.264318 -0.329564 4.729194 - A15N -2.519451 -1.230593 4.697544 - - PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS) - PAIRWISE ELECTROSTATIC ENERGY -0.0000011294 - PAIRWISE POLARIZATION ENERGY -0.0000001393 - PAIRWISE DISPERSION ENERGY -0.0000036522 - PAIRWISE EXCHANGE REPULSION ENERGY -0.0000000000 - PAIRWISE CHARGE PENETRATION ENERGY 0.0000000000 - PAIRWISE TOTAL ENERGY -0.0000049209 - - --------------------------------------------------------- - LATTICE ENERGY COMPONENTS (ATOMIC UNITS) - LATTICE ELECTROSTATIC ENERGY -0.0314930783 - LATTICE POLARIZATION ENERGY -0.0042380789 - LATTICE DISPERSION ENERGY -0.0468152806 - LATTICE EXCHANGE REPULSION ENERGY 0.0053768383 - LATTICE CHARGE PENETRATION ENERGY 0.0000000000 - LATTICE TOTAL ENERGY -0.0771695994 - - - ------ PAIRWISE ENERGY ANALYSIS COMPLETED -------------- - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -1.0077783658 - POLARIZATION ENERGY -0.1356187024 - DISPERSION ENERGY -1.4980889525 - EXCHANGE REPULSION ENERGY 0.1720592008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -2.4694268199 - - -SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:37 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_1.out.x b/tests/torch_efp_1.out.x deleted file mode 100644 index 3d8235ca..00000000 --- a/tests/torch_efp_1.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_1.out.y b/tests/torch_efp_1.out.y deleted file mode 100644 index e994fbae..00000000 --- a/tests/torch_efp_1.out.y +++ /dev/null @@ -1,2030 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:38 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717119 0.013446 -0.000001 -A02O2 0.678635 -0.063043 -0.000001 -A03H3 -1.094134 0.520396 0.883227 -A04H4 -1.094993 -0.998593 -0.000048 -A05H5 -1.094156 0.520490 -0.883163 -A06H6 1.051482 0.798141 0.100000 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0058236599 - POLARIZATION ENERGY -0.0006268233 - DISPERSION ENERGY -0.0023411920 - EXCHANGE REPULSION ENERGY 0.0061976931 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006309743 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6797036886 - - TOTAL ENERGY -115.6712813253 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0079958818 - MAXIMUM GRADIENT 0.0210249823 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717627 0.017593 0.000806 -A02O2 0.681255 -0.080822 -0.000294 -A03H3 -1.099421 0.523555 0.889534 -A04H4 -1.096715 -1.005345 0.000005 -A05H5 -1.098759 0.523538 -0.889782 -A06H6 1.056544 0.814084 0.101190 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0059188550 - POLARIZATION ENERGY -0.0006332689 - DISPERSION ENERGY -0.0023519636 - EXCHANGE REPULSION ENERGY 0.0062394766 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006346618 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803671070 - - TOTAL ENERGY -115.6718286697 - - - ENERGY CHANGE -0.0005473445 - RMS GRADIENT 0.0050754256 - MAXIMUM GRADIENT 0.0119786059 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.719416 0.016707 0.000749 -A02O2 0.685661 -0.076472 0.001131 -A03H3 -1.101046 0.524570 0.891364 -A04H4 -1.097288 -1.005978 0.000068 -A05H5 -1.099998 0.524365 -0.891466 -A06H6 1.054905 0.810356 0.100407 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0059027467 - POLARIZATION ENERGY -0.0006361097 - DISPERSION ENERGY -0.0023518535 - EXCHANGE REPULSION ENERGY 0.0062419871 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006353209 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805906040 - - TOTAL ENERGY -115.6720691543 - - - ENERGY CHANGE -0.0002404845 - RMS GRADIENT 0.0018242521 - MAXIMUM GRADIENT 0.0036904083 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.720440 0.016764 0.000972 -A02O2 0.688096 -0.074461 0.003113 -A03H3 -1.103833 0.525824 0.893737 -A04H4 -1.098087 -1.007460 0.000181 -A05H5 -1.101981 0.525351 -0.893781 -A06H6 1.054230 0.809413 0.099599 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0058925365 - POLARIZATION ENERGY -0.0006374112 - DISPERSION ENERGY -0.0023512502 - EXCHANGE REPULSION ENERGY 0.0062402111 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006353459 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806390881 - - TOTAL ENERGY -115.6721303478 - - - ENERGY CHANGE -0.0000611936 - RMS GRADIENT 0.0009370962 - MAXIMUM GRADIENT 0.0021077706 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.721414 0.017266 0.001356 -A02O2 0.687861 -0.073509 0.005350 -A03H3 -1.106584 0.526518 0.895079 -A04H4 -1.098586 -1.008244 0.000337 -A05H5 -1.103606 0.525725 -0.895088 -A06H6 1.054187 0.810073 0.098786 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0058811716 - POLARIZATION ENERGY -0.0006363658 - DISPERSION ENERGY -0.0023485858 - EXCHANGE REPULSION ENERGY 0.0062272945 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006340244 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806470693 - - TOTAL ENERGY -115.6721575792 - - - ENERGY CHANGE -0.0000272313 - RMS GRADIENT 0.0009954050 - MAXIMUM GRADIENT 0.0024529467 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.728111 0.020180 0.003587 -A02O2 0.683758 -0.068538 0.016795 -A03H3 -1.119537 0.528407 0.898489 -A04H4 -1.100228 -1.009416 0.001239 -A05H5 -1.110056 0.525882 -0.898239 -A06H6 1.053638 0.814014 0.094545 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0058151833 - POLARIZATION ENERGY -0.0006284333 - DISPERSION ENERGY -0.0023310924 - EXCHANGE REPULSION ENERGY 0.0061428186 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006250932 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806354629 - - TOTAL ENERGY -115.6722620799 - - - ENERGY CHANGE -0.0001045007 - RMS GRADIENT 0.0015551088 - MAXIMUM GRADIENT 0.0041093896 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.740765 0.025385 0.009051 -A02O2 0.671119 -0.057575 0.041425 -A03H3 -1.147877 0.531583 0.902233 -A04H4 -1.103711 -1.008358 0.003667 -A05H5 -1.121767 0.524962 -0.900915 -A06H6 1.049372 0.823300 0.084981 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0056552928 - POLARIZATION ENERGY -0.0006081867 - DISPERSION ENERGY -0.0022914757 - EXCHANGE REPULSION ENERGY 0.0059577481 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006052971 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805657271 - - TOTAL ENERGY -115.6724576457 - - - ENERGY CHANGE -0.0001955658 - RMS GRADIENT 0.0021697782 - MAXIMUM GRADIENT 0.0041615207 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.777050 0.044158 0.023863 -A02O2 0.645671 -0.033813 0.099689 -A03H3 -1.214569 0.537389 0.903827 -A04H4 -1.114315 -1.006329 0.011202 -A05H5 -1.143736 0.521220 -0.899791 -A06H6 1.029799 0.848114 0.061399 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0052923397 - POLARIZATION ENERGY -0.0005679784 - DISPERSION ENERGY -0.0022015941 - EXCHANGE REPULSION ENERGY 0.0055677510 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005624373 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802273440 - - TOTAL ENERGY -115.6726992631 - - - ENERGY CHANGE -0.0002416174 - RMS GRADIENT 0.0040105692 - MAXIMUM GRADIENT 0.0093737057 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.790690 0.044729 0.032090 -A02O2 0.623431 -0.017190 0.132058 -A03H3 -1.252467 0.541741 0.903367 -A04H4 -1.120317 -0.998475 0.016554 -A05H5 -1.153679 0.519880 -0.896892 -A06H6 1.014388 0.861863 0.048025 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0050454367 - POLARIZATION ENERGY -0.0005400746 - DISPERSION ENERGY -0.0021495678 - EXCHANGE REPULSION ENERGY 0.0053636058 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005399162 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802526945 - - TOTAL ENERGY -115.6730732106 - - - ENERGY CHANGE -0.0003739475 - RMS GRADIENT 0.0025319654 - MAXIMUM GRADIENT 0.0062826324 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.800888 0.046405 0.040402 -A02O2 0.602656 0.000274 0.158175 -A03H3 -1.282439 0.544229 0.896318 -A04H4 -1.127984 -0.990933 0.023278 -A05H5 -1.155845 0.518200 -0.888038 -A06H6 0.990438 0.872513 0.037088 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0048167463 - POLARIZATION ENERGY -0.0005171625 - DISPERSION ENERGY -0.0021049828 - EXCHANGE REPULSION ENERGY 0.0051996112 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005214323 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803202759 - - TOTAL ENERGY -115.6734474960 - - - ENERGY CHANGE -0.0003742854 - RMS GRADIENT 0.0019459042 - MAXIMUM GRADIENT 0.0048630418 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.835855 0.056764 0.058909 -A02O2 0.564058 0.034332 0.225576 -A03H3 -1.357901 0.552878 0.889337 -A04H4 -1.146348 -0.982603 0.038221 -A05H5 -1.168330 0.516392 -0.878113 -A06H6 0.942443 0.904486 0.010097 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0043471621 - POLARIZATION ENERGY -0.0004747588 - DISPERSION ENERGY -0.0020077445 - EXCHANGE REPULSION ENERGY 0.0048720894 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004836972 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6800324902 - - TOTAL ENERGY -115.6737794393 - - - ENERGY CHANGE -0.0003319433 - RMS GRADIENT 0.0040495707 - MAXIMUM GRADIENT 0.0099104641 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.842781 0.057161 0.063909 -A02O2 0.556372 0.046284 0.235320 -A03H3 -1.368121 0.555203 0.883086 -A04H4 -1.154480 -0.983607 0.045130 -A05H5 -1.161934 0.517889 -0.873946 -A06H6 0.917768 0.910976 0.008836 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0042340917 - POLARIZATION ENERGY -0.0004693895 - DISPERSION ENERGY -0.0019884814 - EXCHANGE REPULSION ENERGY 0.0048130793 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004767215 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801910570 - - TOTAL ENERGY -115.6740784784 - - - ENERGY CHANGE -0.0002990391 - RMS GRADIENT 0.0020870481 - MAXIMUM GRADIENT 0.0042534165 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.864323 0.062116 0.074625 -A02O2 0.534078 0.072944 0.273496 -A03H3 -1.410432 0.562766 0.880191 -A04H4 -1.169343 -0.984446 0.057369 -A05H5 -1.164715 0.518816 -0.872080 -A06H6 0.879264 0.930020 -0.002241 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0039520388 - POLARIZATION ENERGY -0.0004492081 - DISPERSION ENERGY -0.0019332830 - EXCHANGE REPULSION ENERGY 0.0046512514 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004575608 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801026877 - - TOTAL ENERGY -115.6743394495 - - - ENERGY CHANGE -0.0002609711 - RMS GRADIENT 0.0016509083 - MAXIMUM GRADIENT 0.0038132139 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.885032 0.066063 0.082268 -A02O2 0.508452 0.101076 0.303688 -A03H3 -1.441051 0.571620 0.881248 -A04H4 -1.183322 -0.988359 0.071997 -A05H5 -1.166011 0.516696 -0.878594 -A06H6 0.842276 0.950457 -0.002599 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0037185708 - POLARIZATION ENERGY -0.0004324281 - DISPERSION ENERGY -0.0018818462 - EXCHANGE REPULSION ENERGY 0.0045123567 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004407802 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6800293926 - - TOTAL ENERGY -115.6745535195 - - - ENERGY CHANGE -0.0002140700 - RMS GRADIENT 0.0010888091 - MAXIMUM GRADIENT 0.0020427960 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.909996 0.069300 0.086939 -A02O2 0.487390 0.129655 0.336818 -A03H3 -1.477883 0.580358 0.882641 -A04H4 -1.193279 -0.984016 0.085127 -A05H5 -1.176062 0.509638 -0.882671 -A06H6 0.812445 0.969552 -0.002943 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0034914095 - POLARIZATION ENERGY -0.0004175721 - DISPERSION ENERGY -0.0018327010 - EXCHANGE REPULSION ENERGY 0.0043887313 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004257768 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6798352938 - - TOTAL ENERGY -115.6746312029 - - - ENERGY CHANGE -0.0000776834 - RMS GRADIENT 0.0023842090 - MAXIMUM GRADIENT 0.0051015186 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.907202 0.070711 0.087016 -A02O2 0.485126 0.129430 0.332409 -A03H3 -1.473137 0.580318 0.882285 -A04H4 -1.192624 -0.985003 0.086145 -A05H5 -1.176869 0.507390 -0.885288 -A06H6 0.813592 0.970374 0.002324 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0035168991 - POLARIZATION ENERGY -0.0004181502 - DISPERSION ENERGY -0.0018342257 - EXCHANGE REPULSION ENERGY 0.0043928458 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004261986 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6799266298 - - TOTAL ENERGY -115.6746954594 - - - ENERGY CHANGE -0.0000642564 - RMS GRADIENT 0.0013373877 - MAXIMUM GRADIENT 0.0024259255 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.916904 0.076729 0.092183 -A02O2 0.467564 0.144945 0.346992 -A03H3 -1.491341 0.584629 0.879142 -A04H4 -1.197157 -0.982316 0.095407 -A05H5 -1.186090 0.498981 -0.888533 -A06H6 0.798154 0.984258 0.008340 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0034259185 - POLARIZATION ENERGY -0.0004093700 - DISPERSION ENERGY -0.0018076764 - EXCHANGE REPULSION ENERGY 0.0043300425 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004183865 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6799073063 - - TOTAL ENERGY -115.6747867782 - - - ENERGY CHANGE -0.0000913188 - RMS GRADIENT 0.0013715299 - MAXIMUM GRADIENT 0.0024693245 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.932474 0.084840 0.095847 -A02O2 0.444467 0.170121 0.361544 -A03H3 -1.514116 0.592760 0.874164 -A04H4 -1.201671 -0.976583 0.111830 -A05H5 -1.203236 0.481082 -0.895575 -A06H6 0.776577 1.005738 0.028503 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033248077 - POLARIZATION ENERGY -0.0004011586 - DISPERSION ENERGY -0.0017724898 - EXCHANGE REPULSION ENERGY 0.0042511139 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004085236 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6798754934 - - TOTAL ENERGY -115.6748817439 - - - ENERGY CHANGE -0.0000949657 - RMS GRADIENT 0.0022783090 - MAXIMUM GRADIENT 0.0047800670 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.981704 0.103487 0.114376 -A02O2 0.384680 0.237128 0.426126 -A03H3 -1.601044 0.613744 0.860019 -A04H4 -1.221575 -0.965257 0.150948 -A05H5 -1.239006 0.451576 -0.902058 -A06H6 0.707383 1.061681 0.048401 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0029534798 - POLARIZATION ENERGY -0.0003746833 - DISPERSION ENERGY -0.0016764853 - EXCHANGE REPULSION ENERGY 0.0040548867 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003842627 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6796934327 - - TOTAL ENERGY -115.6751204975 - - - ENERGY CHANGE -0.0002387536 - RMS GRADIENT 0.0025081862 - MAXIMUM GRADIENT 0.0048113024 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.061995 0.127513 0.141514 -A02O2 0.277776 0.352527 0.521892 -A03H3 -1.751400 0.655017 0.824286 -A04H4 -1.254923 -0.943843 0.228701 -A05H5 -1.296146 0.398271 -0.902322 -A06H6 0.579724 1.167994 0.098416 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024777904 - POLARIZATION ENERGY -0.0003432834 - DISPERSION ENERGY -0.0015411743 - EXCHANGE REPULSION ENERGY 0.0038268239 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003566198 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6795427561 - - TOTAL ENERGY -115.6754792194 - - - ENERGY CHANGE -0.0003587218 - RMS GRADIENT 0.0032552373 - MAXIMUM GRADIENT 0.0068736599 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.129825 0.144929 0.161421 -A02O2 0.197672 0.436782 0.565246 -A03H3 -1.856124 0.689962 0.777984 -A04H4 -1.274835 -0.927529 0.305844 -A05H5 -1.340116 0.348095 -0.898821 -A06H6 0.478306 1.268188 0.171624 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0022995772 - POLARIZATION ENERGY -0.0003337910 - DISPERSION ENERGY -0.0014627568 - EXCHANGE REPULSION ENERGY 0.0037210092 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003442844 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6798912551 - - TOTAL ENERGY -115.6760115010 - - - ENERGY CHANGE -0.0005322816 - RMS GRADIENT 0.0019845572 - MAXIMUM GRADIENT 0.0039360416 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.156223 0.147507 0.165532 -A02O2 0.157048 0.466101 0.558141 -A03H3 -1.903644 0.711509 0.742118 -A04H4 -1.283342 -0.917785 0.363835 -A05H5 -1.350466 0.321453 -0.890212 -A06H6 0.413822 1.337500 0.232938 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0023097954 - POLARIZATION ENERGY -0.0003366066 - DISPERSION ENERGY -0.0014362294 - EXCHANGE REPULSION ENERGY 0.0036900098 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003408027 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801585890 - - TOTAL ENERGY -115.6762724225 - - - ENERGY CHANGE -0.0002609215 - RMS GRADIENT 0.0034284917 - MAXIMUM GRADIENT 0.0083297664 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.191920 0.157566 0.179358 -A02O2 0.112924 0.512661 0.586959 -A03H3 -1.967437 0.729722 0.720172 -A04H4 -1.297924 -0.908717 0.407975 -A05H5 -1.369119 0.298631 -0.891398 -A06H6 0.349018 1.391699 0.266214 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0022039421 - POLARIZATION ENERGY -0.0003311815 - DISPERSION ENERGY -0.0013997627 - EXCHANGE REPULSION ENERGY 0.0036493760 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003363179 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802245396 - - TOTAL ENERGY -115.6764384837 - - - ENERGY CHANGE -0.0001660612 - RMS GRADIENT 0.0026621860 - MAXIMUM GRADIENT 0.0052903614 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.197886 0.161092 0.188309 -A02O2 0.114745 0.515290 0.585929 -A03H3 -1.977213 0.726112 0.712826 -A04H4 -1.305016 -0.901018 0.422425 -A05H5 -1.358763 0.299852 -0.893609 -A06H6 0.319253 1.401561 0.271075 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0021837803 - POLARIZATION ENERGY -0.0003337065 - DISPERSION ENERGY -0.0013984426 - EXCHANGE REPULSION ENERGY 0.0036487665 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003362350 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804344907 - - TOTAL ENERGY -115.6766703281 - - - ENERGY CHANGE -0.0002318444 - RMS GRADIENT 0.0022651312 - MAXIMUM GRADIENT 0.0061661039 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.213489 0.169534 0.190340 -A02O2 0.090617 0.539635 0.598447 -A03H3 -2.007343 0.734683 0.702363 -A04H4 -1.314947 -0.891242 0.450053 -A05H5 -1.367543 0.281737 -0.895176 -A06H6 0.276759 1.434211 0.296066 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0021378328 - POLARIZATION ENERGY -0.0003322863 - DISPERSION ENERGY -0.0013809885 - EXCHANGE REPULSION ENERGY 0.0036307999 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003342859 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805249765 - - TOTAL ENERGY -115.6768039044 - - - ENERGY CHANGE -0.0001335764 - RMS GRADIENT 0.0016060773 - MAXIMUM GRADIENT 0.0033302875 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.227588 0.175695 0.190234 -A02O2 0.065050 0.564677 0.605412 -A03H3 -2.031406 0.743283 0.691417 -A04H4 -1.327525 -0.873232 0.482586 -A05H5 -1.374864 0.256062 -0.899070 -A06H6 0.224475 1.474969 0.332616 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0021012522 - POLARIZATION ENERGY -0.0003326799 - DISPERSION ENERGY -0.0013645969 - EXCHANGE REPULSION ENERGY 0.0036147064 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003325634 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806233848 - - TOTAL ENERGY -115.6769372664 - - - ENERGY CHANGE -0.0001333620 - RMS GRADIENT 0.0015126970 - MAXIMUM GRADIENT 0.0034459263 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.239251 0.181311 0.191569 -A02O2 0.049541 0.583830 0.611833 -A03H3 -2.044292 0.748129 0.684230 -A04H4 -1.337881 -0.864054 0.500324 -A05H5 -1.376669 0.239600 -0.897890 -A06H6 0.188728 1.499963 0.352684 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0020666044 - POLARIZATION ENERGY -0.0003326845 - DISPERSION ENERGY -0.0013536794 - EXCHANGE REPULSION ENERGY 0.0036044952 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003314783 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806678214 - - TOTAL ENERGY -115.6770145640 - - - ENERGY CHANGE -0.0000772976 - RMS GRADIENT 0.0012355734 - MAXIMUM GRADIENT 0.0032208142 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.265680 0.188769 0.203085 -A02O2 0.010732 0.625944 0.628507 -A03H3 -2.083506 0.762169 0.664255 -A04H4 -1.356776 -0.847920 0.537154 -A05H5 -1.384530 0.209996 -0.894087 -A06H6 0.118643 1.553680 0.390804 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0019989405 - POLARIZATION ENERGY -0.0003302245 - DISPERSION ENERGY -0.0013293879 - EXCHANGE REPULSION ENERGY 0.0035829593 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003292348 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806692036 - - TOTAL ENERGY -115.6770761511 - - - ENERGY CHANGE -0.0000615871 - RMS GRADIENT 0.0011157262 - MAXIMUM GRADIENT 0.0036288416 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.265320 0.188028 0.205202 -A02O2 0.008862 0.630752 0.628336 -A03H3 -2.083683 0.763089 0.662850 -A04H4 -1.359761 -0.846702 0.537005 -A05H5 -1.381428 0.208266 -0.890321 -A06H6 0.110541 1.555901 0.392102 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0019887570 - POLARIZATION ENERGY -0.0003302343 - DISPERSION ENERGY -0.0013281714 - EXCHANGE REPULSION ENERGY 0.0035817749 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003291141 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806862509 - - TOTAL ENERGY -115.6771032388 - - - ENERGY CHANGE -0.0000270877 - RMS GRADIENT 0.0011269640 - MAXIMUM GRADIENT 0.0022182676 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.271928 0.190342 0.209271 -A02O2 -0.000564 0.640647 0.630588 -A03H3 -2.093282 0.766944 0.654828 -A04H4 -1.364770 -0.844406 0.546797 -A05H5 -1.380381 0.201849 -0.884929 -A06H6 0.089542 1.571751 0.401787 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0019747978 - POLARIZATION ENERGY -0.0003299260 - DISPERSION ENERGY -0.0013227596 - EXCHANGE REPULSION ENERGY 0.0035773616 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003286608 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806934349 - - TOTAL ENERGY -115.6771226219 - - - ENERGY CHANGE -0.0000193831 - RMS GRADIENT 0.0004166408 - MAXIMUM GRADIENT 0.0007792538 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.278115 0.192124 0.212092 -A02O2 -0.009339 0.650372 0.636449 -A03H3 -2.104470 0.770035 0.650054 -A04H4 -1.367108 -0.842923 0.553650 -A05H5 -1.382795 0.198154 -0.882481 -A06H6 0.077213 1.580780 0.406506 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0019582099 - POLARIZATION ENERGY -0.0003287203 - DISPERSION ENERGY -0.0013174067 - EXCHANGE REPULSION ENERGY 0.0035729205 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003282057 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806871982 - - TOTAL ENERGY -115.6771304005 - - - ENERGY CHANGE -0.0000077786 - RMS GRADIENT 0.0005204335 - MAXIMUM GRADIENT 0.0010933977 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.281237 0.193765 0.214435 -A02O2 -0.016258 0.656417 0.642556 -A03H3 -2.111877 0.770553 0.647324 -A04H4 -1.367674 -0.841070 0.556793 -A05H5 -1.383851 0.197225 -0.880047 -A06H6 0.069963 1.584914 0.406236 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0019457234 - POLARIZATION ENERGY -0.0003272552 - DISPERSION ENERGY -0.0013136211 - EXCHANGE REPULSION ENERGY 0.0035697863 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003278851 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806914369 - - TOTAL ENERGY -115.6771446885 - - - ENERGY CHANGE -0.0000142880 - RMS GRADIENT 0.0004962229 - MAXIMUM GRADIENT 0.0009434396 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.300935 0.201902 0.225487 -A02O2 -0.052601 0.689588 0.673645 -A03H3 -2.149560 0.772453 0.633563 -A04H4 -1.372840 -0.829338 0.576702 -A05H5 -1.387943 0.189836 -0.869298 -A06H6 0.028584 1.611335 0.408705 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0018823063 - POLARIZATION ENERGY -0.0003206551 - DISPERSION ENERGY -0.0012940312 - EXCHANGE REPULSION ENERGY 0.0035544508 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003263270 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806866077 - - TOTAL ENERGY -115.6771908639 - - - ENERGY CHANGE -0.0000461754 - RMS GRADIENT 0.0007327180 - MAXIMUM GRADIENT 0.0016527605 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.324208 0.214951 0.239902 -A02O2 -0.101334 0.733630 0.708477 -A03H3 -2.194956 0.771677 0.617982 -A04H4 -1.381553 -0.816301 0.605443 -A05H5 -1.389455 0.180639 -0.858966 -A06H6 -0.022888 1.645272 0.414084 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0018219685 - POLARIZATION ENERGY -0.0003135152 - DISPERSION ENERGY -0.0012709722 - EXCHANGE REPULSION ENERGY 0.0035382422 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003246996 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806619518 - - TOTAL ENERGY -115.6772109281 - - - ENERGY CHANGE -0.0000200642 - RMS GRADIENT 0.0014738217 - MAXIMUM GRADIENT 0.0031808798 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.334589 0.217831 0.244386 -A02O2 -0.120527 0.751990 0.723349 -A03H3 -2.212160 0.769574 0.612731 -A04H4 -1.385926 -0.808736 0.616771 -A05H5 -1.387082 0.177625 -0.853055 -A06H6 -0.044636 1.660361 0.414797 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0017944035 - POLARIZATION ENERGY -0.0003109049 - DISPERSION ENERGY -0.0012621638 - EXCHANGE REPULSION ENERGY 0.0035324490 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003241236 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806867713 - - TOTAL ENERGY -115.6772571112 - - - ENERGY CHANGE -0.0000461831 - RMS GRADIENT 0.0008676499 - MAXIMUM GRADIENT 0.0019203690 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.364402 0.227649 0.258591 -A02O2 -0.174926 0.806283 0.758995 -A03H3 -2.261705 0.766096 0.595734 -A04H4 -1.401393 -0.789235 0.653600 -A05H5 -1.380792 0.164931 -0.838673 -A06H6 -0.111035 1.708038 0.426060 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0017325504 - POLARIZATION ENERGY -0.0003052477 - DISPERSION ENERGY -0.0012390643 - EXCHANGE REPULSION ENERGY 0.0035188119 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003227778 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807022302 - - TOTAL ENERGY -115.6773179576 - - - ENERGY CHANGE -0.0000608463 - RMS GRADIENT 0.0006687663 - MAXIMUM GRADIENT 0.0013677071 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.374278 0.232978 0.263142 -A02O2 -0.198768 0.829839 0.771151 -A03H3 -2.280608 0.759198 0.590417 -A04H4 -1.409253 -0.779430 0.670813 -A05H5 -1.372634 0.161275 -0.831486 -A06H6 -0.138594 1.728234 0.429988 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0017134085 - POLARIZATION ENERGY -0.0003033263 - DISPERSION ENERGY -0.0012303074 - EXCHANGE REPULSION ENERGY 0.0035141350 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003223177 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807060960 - - TOTAL ENERGY -115.6773345039 - - - ENERGY CHANGE -0.0000165463 - RMS GRADIENT 0.0006825716 - MAXIMUM GRADIENT 0.0020853410 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.393336 0.241029 0.274734 -A02O2 -0.236187 0.866873 0.794365 -A03H3 -2.316866 0.757083 0.576664 -A04H4 -1.419186 -0.766177 0.696627 -A05H5 -1.369372 0.152538 -0.820874 -A06H6 -0.184868 1.760881 0.438868 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016836344 - POLARIZATION ENERGY -0.0003000317 - DISPERSION ENERGY -0.0012165938 - EXCHANGE REPULSION ENERGY 0.0035075215 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003216701 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807060737 - - TOTAL ENERGY -115.6773532135 - - - ENERGY CHANGE -0.0000187096 - RMS GRADIENT 0.0006315735 - MAXIMUM GRADIENT 0.0014345429 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.399986 0.244971 0.280576 -A02O2 -0.249142 0.879980 0.801894 -A03H3 -2.329686 0.755344 0.569653 -A04H4 -1.421118 -0.761202 0.705132 -A05H5 -1.368836 0.150315 -0.815412 -A06H6 -0.200723 1.770870 0.441693 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016759695 - POLARIZATION ENERGY -0.0002988864 - DISPERSION ENERGY -0.0012120461 - EXCHANGE REPULSION ENERGY 0.0035055451 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003214766 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807128068 - - TOTAL ENERGY -115.6773637014 - - - ENERGY CHANGE -0.0000104879 - RMS GRADIENT 0.0005764658 - MAXIMUM GRADIENT 0.0011772288 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.409192 0.250903 0.286779 -A02O2 -0.269985 0.898637 0.815254 -A03H3 -2.348670 0.752244 0.561228 -A04H4 -1.424148 -0.753911 0.718110 -A05H5 -1.367628 0.147506 -0.807480 -A06H6 -0.223391 1.786428 0.443892 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016652796 - POLARIZATION ENERGY -0.0002969544 - DISPERSION ENERGY -0.0012052725 - EXCHANGE REPULSION ENERGY 0.0035026816 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003211958 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807141272 - - TOTAL ENERGY -115.6773695888 - - - ENERGY CHANGE -0.0000058874 - RMS GRADIENT 0.0005126373 - MAXIMUM GRADIENT 0.0010231197 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.409307 0.251097 0.287588 -A02O2 -0.272763 0.900959 0.815637 -A03H3 -2.350008 0.750948 0.559774 -A04H4 -1.423889 -0.752330 0.719762 -A05H5 -1.366925 0.147770 -0.805649 -A06H6 -0.225607 1.787989 0.444371 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016658804 - POLARIZATION ENERGY -0.0002967754 - DISPERSION ENERGY -0.0012046083 - EXCHANGE REPULSION ENERGY 0.0035023851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003211666 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807171104 - - TOTAL ENERGY -115.6773713953 - - - ENERGY CHANGE -0.0000018065 - RMS GRADIENT 0.0002980318 - MAXIMUM GRADIENT 0.0005758198 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.420581 0.255853 0.293961 -A02O2 -0.297325 0.924703 0.829647 -A03H3 -2.370340 0.747654 0.550878 -A04H4 -1.428616 -0.742956 0.736223 -A05H5 -1.364036 0.143427 -0.797549 -A06H6 -0.253615 1.807592 0.449380 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016533820 - POLARIZATION ENERGY -0.0002949243 - DISPERSION ENERGY -0.0011969815 - EXCHANGE REPULSION ENERGY 0.0034993565 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003208684 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807165945 - - TOTAL ENERGY -115.6773766301 - - - ENERGY CHANGE -0.0000052348 - RMS GRADIENT 0.0003065977 - MAXIMUM GRADIENT 0.0008289916 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.433253 0.261361 0.301110 -A02O2 -0.325669 0.950649 0.845385 -A03H3 -2.390924 0.742973 0.540954 -A04H4 -1.432872 -0.731927 0.754940 -A05H5 -1.360259 0.138919 -0.788628 -A06H6 -0.284554 1.829889 0.454437 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016428062 - POLARIZATION ENERGY -0.0002928684 - DISPERSION ENERGY -0.0011887983 - EXCHANGE REPULSION ENERGY 0.0034963849 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003205743 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807166917 - - TOTAL ENERGY -115.6773797417 - - - ENERGY CHANGE -0.0000031116 - RMS GRADIENT 0.0003084738 - MAXIMUM GRADIENT 0.0009182471 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.435570 0.262988 0.302705 -A02O2 -0.332671 0.957010 0.849232 -A03H3 -2.395918 0.742192 0.538306 -A04H4 -1.433087 -0.729387 0.759421 -A05H5 -1.359714 0.137882 -0.786096 -A06H6 -0.292115 1.834586 0.455583 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016409394 - POLARIZATION ENERGY -0.0002923645 - DISPERSION ENERGY -0.0011869135 - EXCHANGE REPULSION ENERGY 0.0034957241 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003205084 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807176363 - - TOTAL ENERGY -115.6773807593 - - - ENERGY CHANGE -0.0000010176 - RMS GRADIENT 0.0001664017 - MAXIMUM GRADIENT 0.0004097375 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -1.437493 0.264367 0.304484 -A02O2 -0.339139 0.962791 0.852498 -A03H3 -2.400117 0.741461 0.535922 -A04H4 -1.433221 -0.726724 0.763677 -A05H5 -1.358755 0.136729 -0.783934 -A06H6 -0.299595 1.839327 0.456819 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0016394515 - POLARIZATION ENERGY -0.0002919351 - DISPERSION ENERGY -0.0011852294 - EXCHANGE REPULSION ENERGY 0.0034951462 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003204507 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807179496 - - TOTAL ENERGY -115.6773809671 - - - ENERGY CHANGE -0.0000002078 - RMS GRADIENT 0.0001309330 - MAXIMUM GRADIENT 0.0003003676 - - - -OPTIMIZATION CONVERGED IN 44 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:38 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_2.out.x b/tests/torch_efp_2.out.x deleted file mode 100644 index b4eaecd5..00000000 --- a/tests/torch_efp_2.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 2 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani2.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_2.out.y b/tests/torch_efp_2.out.y deleted file mode 100644 index af7710b8..00000000 --- a/tests/torch_efp_2.out.y +++ /dev/null @@ -1,8526 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:38 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 2 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani2.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani2.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI2x_saved.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531403 - POLARIZATION ENERGY -0.0026552981 - DISPERSION ENERGY -0.0173897267 - EXCHANGE REPULSION ENERGY 0.0301401961 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5286611023 - - TOTAL ENERGY -56.5225190713 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0096554884 - MAXIMUM GRADIENT 0.0176546346 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.864170 0.121329 0.142295 -A02H2 1.963213 0.664260 -0.711239 -A03H3 0.918742 0.285362 0.490774 -A04H4 1.909714 -0.862937 -0.124616 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0038079016 - POLARIZATION ENERGY -0.0026513949 - DISPERSION ENERGY -0.0173299882 - EXCHANGE REPULSION ENERGY 0.0296829971 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293281826 - - TOTAL ENERGY -56.5234344701 - - - ENERGY CHANGE -0.0009153989 - RMS GRADIENT 0.0023282315 - MAXIMUM GRADIENT 0.0050094156 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.866524 0.121874 0.144863 -A02H2 1.962605 0.664189 -0.711174 -A03H3 0.921557 0.284286 0.488994 -A04H4 1.910436 -0.859481 -0.124424 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037809010 - POLARIZATION ENERGY -0.0026503966 - DISPERSION ENERGY -0.0173203334 - EXCHANGE REPULSION ENERGY 0.0296122551 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293679202 - - TOTAL ENERGY -56.5235072961 - - - ENERGY CHANGE -0.0000728260 - RMS GRADIENT 0.0018397519 - MAXIMUM GRADIENT 0.0034177598 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.881627 0.129789 0.153759 -A02H2 1.959862 0.662639 -0.707991 -A03H3 0.932311 0.279558 0.482053 -A04H4 1.914937 -0.846192 -0.124105 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0036136069 - POLARIZATION ENERGY -0.0026459781 - DISPERSION ENERGY -0.0172620884 - EXCHANGE REPULSION ENERGY 0.0291944125 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293349030 - - TOTAL ENERGY -56.5236621638 - - - ENERGY CHANGE -0.0001548677 - RMS GRADIENT 0.0015321832 - MAXIMUM GRADIENT 0.0028149251 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.891834 0.136245 0.158093 -A02H2 1.961312 0.666060 -0.707119 -A03H3 0.939510 0.278934 0.481837 -A04H4 1.925205 -0.839713 -0.123451 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035337551 - POLARIZATION ENERGY -0.0026414096 - DISPERSION ENERGY -0.0172222043 - EXCHANGE REPULSION ENERGY 0.0289244804 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292840900 - - TOTAL ENERGY -56.5237569786 - - - ENERGY CHANGE -0.0000948148 - RMS GRADIENT 0.0014757895 - MAXIMUM GRADIENT 0.0030164996 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.949108 0.169802 0.169429 -A02H2 1.976850 0.692955 -0.699785 -A03H3 0.980724 0.279598 0.490589 -A04H4 1.997379 -0.800266 -0.115038 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0031932969 - POLARIZATION ENERGY -0.0026192907 - DISPERSION ENERGY -0.0170201226 - EXCHANGE REPULSION ENERGY 0.0276863641 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5289753044 - - TOTAL ENERGY -56.5241216504 - - - ENERGY CHANGE -0.0003646718 - RMS GRADIENT 0.0044767036 - MAXIMUM GRADIENT 0.0098876480 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.022024 0.229856 0.188552 -A02H2 2.006376 0.740323 -0.691225 -A03H3 1.054022 0.282728 0.508213 -A04H4 2.117670 -0.750921 -0.103516 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0028889414 - POLARIZATION ENERGY -0.0025791723 - DISPERSION ENERGY -0.0167613815 - EXCHANGE REPULSION ENERGY 0.0263432003 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5288042726 - - TOTAL ENERGY -56.5246905676 - - - ENERGY CHANGE -0.0005689171 - RMS GRADIENT 0.0047267140 - MAXIMUM GRADIENT 0.0095691197 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.079103 0.271286 0.193929 -A02H2 2.036042 0.784928 -0.684140 -A03H3 1.113692 0.288595 0.530514 -A04H4 2.224471 -0.706021 -0.089817 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0027727693 - POLARIZATION ENERGY -0.0025505477 - DISPERSION ENERGY -0.0165879067 - EXCHANGE REPULSION ENERGY 0.0255792096 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5289745128 - - TOTAL ENERGY -56.5253065268 - - - ENERGY CHANGE -0.0006159592 - RMS GRADIENT 0.0045136226 - MAXIMUM GRADIENT 0.0087228627 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.203981 0.366680 0.201161 -A02H2 2.121201 0.883590 -0.670211 -A03H3 1.264430 0.299281 0.593674 -A04H4 2.456213 -0.590035 -0.060875 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026603939 - POLARIZATION ENERGY -0.0024872659 - DISPERSION ENERGY -0.0162557551 - EXCHANGE REPULSION ENERGY 0.0243791155 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293036962 - - TOTAL ENERGY -56.5263279955 - - - ENERGY CHANGE -0.0010214687 - RMS GRADIENT 0.0029881584 - MAXIMUM GRADIENT 0.0072793919 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.240821 0.385174 0.208498 -A02H2 2.138682 0.910062 -0.664803 -A03H3 1.308661 0.310262 0.605596 -A04H4 2.517706 -0.559238 -0.055012 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026418439 - POLARIZATION ENERGY -0.0024715626 - DISPERSION ENERGY -0.0161747643 - EXCHANGE REPULSION ENERGY 0.0241398997 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293304960 - - TOTAL ENERGY -56.5264787671 - - - ENERGY CHANGE -0.0001507715 - RMS GRADIENT 0.0028348332 - MAXIMUM GRADIENT 0.0061461755 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.286788 0.417594 0.211554 -A02H2 2.164825 0.940198 -0.655938 -A03H3 1.361835 0.315192 0.623317 -A04H4 2.594398 -0.517346 -0.046047 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026055056 - POLARIZATION ENERGY -0.0024537486 - DISPERSION ENERGY -0.0160773289 - EXCHANGE REPULSION ENERGY 0.0238694049 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293566084 - - TOTAL ENERGY -56.5266237865 - - - ENERGY CHANGE -0.0001450195 - RMS GRADIENT 0.0015314116 - MAXIMUM GRADIENT 0.0030715730 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.349935 0.461921 0.219376 -A02H2 2.198287 0.977232 -0.642108 -A03H3 1.436589 0.322673 0.643514 -A04H4 2.695860 -0.458367 -0.035721 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0025543091 - POLARIZATION ENERGY -0.0024310500 - DISPERSION ENERGY -0.0159538495 - EXCHANGE REPULSION ENERGY 0.0235612635 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293650760 - - TOTAL ENERGY -56.5267430211 - - - ENERGY CHANGE -0.0001192346 - RMS GRADIENT 0.0008899921 - MAXIMUM GRADIENT 0.0022274290 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.441893 0.526312 0.235282 -A02H2 2.244010 1.029921 -0.625864 -A03H3 1.539946 0.331387 0.671480 -A04H4 2.840005 -0.375474 -0.022101 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024825480 - POLARIZATION ENERGY -0.0024019043 - DISPERSION ENERGY -0.0157947420 - EXCHANGE REPULSION ENERGY 0.0232159043 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293281136 - - TOTAL ENERGY -56.5267914035 - - - ENERGY CHANGE -0.0000483824 - RMS GRADIENT 0.0020358234 - MAXIMUM GRADIENT 0.0039088344 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.513787 0.576672 0.252000 -A02H2 2.279324 1.061506 -0.609068 -A03H3 1.626924 0.338954 0.688395 -A04H4 2.945246 -0.302494 -0.015118 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024280287 - POLARIZATION ENERGY -0.0023807676 - DISPERSION ENERGY -0.0156845619 - EXCHANGE REPULSION ENERGY 0.0230086790 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293805117 - - TOTAL ENERGY -56.5268651909 - - - ENERGY CHANGE -0.0000737874 - RMS GRADIENT 0.0007420906 - MAXIMUM GRADIENT 0.0014620093 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.598937 0.639872 0.268811 -A02H2 2.327011 1.107658 -0.592725 -A03H3 1.731954 0.346993 0.716284 -A04H4 3.081529 -0.216891 -0.004394 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024212662 - POLARIZATION ENERGY -0.0023542999 - DISPERSION ENERGY -0.0155674424 - EXCHANGE REPULSION ENERGY 0.0228155038 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293615779 - - TOTAL ENERGY -56.5268890827 - - - ENERGY CHANGE -0.0000238918 - RMS GRADIENT 0.0016687470 - MAXIMUM GRADIENT 0.0035193629 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.595163 0.637800 0.268632 -A02H2 2.327543 1.103793 -0.593459 -A03H3 1.730558 0.346351 0.716588 -A04H4 3.074327 -0.216549 -0.005959 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024266959 - POLARIZATION ENERGY -0.0023548238 - DISPERSION ENERGY -0.0155717077 - EXCHANGE REPULSION ENERGY 0.0228218620 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293882044 - - TOTAL ENERGY -56.5269195698 - - - ENERGY CHANGE -0.0000304871 - RMS GRADIENT 0.0005231431 - MAXIMUM GRADIENT 0.0012564528 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.645898 0.672855 0.278438 -A02H2 2.355568 1.128510 -0.583291 -A03H3 1.793293 0.351894 0.732967 -A04H4 3.150602 -0.163512 -0.000419 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024279217 - POLARIZATION ENERGY -0.0023403548 - DISPERSION ENERGY -0.0155097133 - EXCHANGE REPULSION ENERGY 0.0227313421 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293845741 - - TOTAL ENERGY -56.5269312219 - - - ENERGY CHANGE -0.0000116521 - RMS GRADIENT 0.0007771184 - MAXIMUM GRADIENT 0.0016892575 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.728936 0.731840 0.294535 -A02H2 2.403202 1.170531 -0.565286 -A03H3 1.900993 0.363129 0.760544 -A04H4 3.280214 -0.075703 0.008715 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024578269 - POLARIZATION ENERGY -0.0023163188 - DISPERSION ENERGY -0.0154168999 - EXCHANGE REPULSION ENERGY 0.0226109226 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293692986 - - TOTAL ENERGY -56.5269494216 - - - ENERGY CHANGE -0.0000181997 - RMS GRADIENT 0.0014369022 - MAXIMUM GRADIENT 0.0022365343 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.732382 0.733546 0.294611 -A02H2 2.405359 1.171558 -0.563287 -A03H3 1.908511 0.365501 0.761711 -A04H4 3.284878 -0.070904 0.009081 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024668113 - POLARIZATION ENERGY -0.0023149871 - DISPERSION ENERGY -0.0154133625 - EXCHANGE REPULSION ENERGY 0.0226070851 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293872135 - - TOTAL ENERGY -56.5269752892 - - - ENERGY CHANGE -0.0000258676 - RMS GRADIENT 0.0006053742 - MAXIMUM GRADIENT 0.0014668140 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.798362 0.779089 0.305672 -A02H2 2.442563 1.202612 -0.546862 -A03H3 1.996175 0.376303 0.783062 -A04H4 3.384097 -0.000289 0.016336 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0024998872 - POLARIZATION ENERGY -0.0022972736 - DISPERSION ENERGY -0.0153484059 - EXCHANGE REPULSION ENERGY 0.0225345884 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293878803 - - TOTAL ENERGY -56.5269988585 - - - ENERGY CHANGE -0.0000235693 - RMS GRADIENT 0.0004241139 - MAXIMUM GRADIENT 0.0007804683 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.840921 0.808368 0.313531 -A02H2 2.466348 1.222289 -0.536728 -A03H3 2.053182 0.383385 0.796706 -A04H4 3.447224 0.045303 0.020808 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0025228990 - POLARIZATION ENERGY -0.0022863782 - DISPERSION ENERGY -0.0153097105 - EXCHANGE REPULSION ENERGY 0.0224956405 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293834975 - - TOTAL ENERGY -56.5270068448 - - - ENERGY CHANGE -0.0000079863 - RMS GRADIENT 0.0007286431 - MAXIMUM GRADIENT 0.0012317050 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.885814 0.839518 0.321154 -A02H2 2.491129 1.241082 -0.525167 -A03H3 2.113907 0.391194 0.810897 -A04H4 3.510888 0.093489 0.025191 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0025459281 - POLARIZATION ENERGY -0.0022754880 - DISPERSION ENERGY -0.0152715746 - EXCHANGE REPULSION ENERGY 0.0224603308 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293819385 - - TOTAL ENERGY -56.5270145984 - - - ENERGY CHANGE -0.0000077536 - RMS GRADIENT 0.0008725910 - MAXIMUM GRADIENT 0.0017180845 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.947011 0.881508 0.332364 -A02H2 2.524638 1.265243 -0.509237 -A03H3 2.199604 0.403669 0.830254 -A04H4 3.595591 0.159857 0.030565 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0025829633 - POLARIZATION ENERGY -0.0022612345 - DISPERSION ENERGY -0.0152233818 - EXCHANGE REPULSION ENERGY 0.0224203052 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293836298 - - TOTAL ENERGY -56.5270309042 - - - ENERGY CHANGE -0.0000163058 - RMS GRADIENT 0.0006880449 - MAXIMUM GRADIENT 0.0016208729 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.002455 0.921158 0.343011 -A02H2 2.557468 1.286991 -0.494988 -A03H3 2.278563 0.414818 0.849819 -A04H4 3.674415 0.221892 0.034249 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026243737 - POLARIZATION ENERGY -0.0022484904 - DISPERSION ENERGY -0.0151827394 - EXCHANGE REPULSION ENERGY 0.0223902916 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293784740 - - TOTAL ENERGY -56.5270437858 - - - ENERGY CHANGE -0.0000128816 - RMS GRADIENT 0.0010466399 - MAXIMUM GRADIENT 0.0017674187 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.103988 0.995338 0.362878 -A02H2 2.620187 1.319006 -0.466991 -A03H3 2.432087 0.439898 0.889180 -A04H4 3.810667 0.339999 0.036954 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0027116647 - POLARIZATION ENERGY -0.0022263659 - DISPERSION ENERGY -0.0151158656 - EXCHANGE REPULSION ENERGY 0.0223486105 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293707738 - - TOTAL ENERGY -56.5270760596 - - - ENERGY CHANGE -0.0000322737 - RMS GRADIENT 0.0014786508 - MAXIMUM GRADIENT 0.0033570644 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.131719 1.014363 0.368237 -A02H2 2.636267 1.329042 -0.459854 -A03H3 2.472090 0.446397 0.899144 -A04H4 3.848738 0.371226 0.038475 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0027336577 - POLARIZATION ENERGY -0.0022210897 - DISPERSION ENERGY -0.0150994576 - EXCHANGE REPULSION ENERGY 0.0223400515 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293683058 - - TOTAL ENERGY -56.5270824593 - - - ENERGY CHANGE -0.0000063997 - RMS GRADIENT 0.0015683086 - MAXIMUM GRADIENT 0.0038161194 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.200034 1.057881 0.381832 -A02H2 2.674259 1.351521 -0.441994 -A03H3 2.573344 0.466899 0.923954 -A04H4 3.939615 0.448647 0.041389 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0027913863 - POLARIZATION ENERGY -0.0022093960 - DISPERSION ENERGY -0.0150620234 - EXCHANGE REPULSION ENERGY 0.0223229932 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293698369 - - TOTAL ENERGY -56.5271096495 - - - ENERGY CHANGE -0.0000271902 - RMS GRADIENT 0.0015630591 - MAXIMUM GRADIENT 0.0031343505 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.200031 1.057721 0.381064 -A02H2 2.674703 1.351039 -0.440765 -A03H3 2.575153 0.468205 0.924134 -A04H4 3.940118 0.449565 0.041399 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0027957110 - POLARIZATION ENERGY -0.0022093090 - DISPERSION ENERGY -0.0150620094 - EXCHANGE REPULSION ENERGY 0.0223230490 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293839595 - - TOTAL ENERGY -56.5271279398 - - - ENERGY CHANGE -0.0000182904 - RMS GRADIENT 0.0009031182 - MAXIMUM GRADIENT 0.0019715227 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.248891 1.091574 0.388726 -A02H2 2.704361 1.366493 -0.425069 -A03H3 2.650668 0.482901 0.942459 -A04H4 4.007162 0.506991 0.043583 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0028429135 - POLARIZATION ENERGY -0.0022008769 - DISPERSION ENERGY -0.0150369590 - EXCHANGE REPULSION ENERGY 0.0223130642 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293843841 - - TOTAL ENERGY -56.5271520694 - - - ENERGY CHANGE -0.0000241295 - RMS GRADIENT 0.0007630612 - MAXIMUM GRADIENT 0.0013457833 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.330764 1.146249 0.401620 -A02H2 2.753246 1.389644 -0.398969 -A03H3 2.777812 0.509882 0.973878 -A04H4 4.115224 0.603481 0.046157 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0029180921 - POLARIZATION ENERGY -0.0021884720 - DISPERSION ENERGY -0.0149988830 - EXCHANGE REPULSION ENERGY 0.0223003935 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293706341 - - TOTAL ENERGY -56.5271756877 - - - ENERGY CHANGE -0.0000236184 - RMS GRADIENT 0.0012736318 - MAXIMUM GRADIENT 0.0020036176 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.364706 1.169559 0.407680 -A02H2 2.775133 1.393896 -0.386836 -A03H3 2.834792 0.524800 0.988394 -A04H4 4.156158 0.645888 0.044658 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0029511846 - POLARIZATION ENERGY -0.0021835779 - DISPERSION ENERGY -0.0149841589 - EXCHANGE REPULSION ENERGY 0.0222961499 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293856750 - - TOTAL ENERGY -56.5272084465 - - - ENERGY CHANGE -0.0000327587 - RMS GRADIENT 0.0006966188 - MAXIMUM GRADIENT 0.0017315813 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.424070 1.210409 0.418878 -A02H2 2.811834 1.406545 -0.367662 -A03H3 2.930435 0.546954 1.012148 -A04H4 4.231700 0.717459 0.044219 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0030033588 - POLARIZATION ENERGY -0.0021754653 - DISPERSION ENERGY -0.0149599682 - EXCHANGE REPULSION ENERGY 0.0222900637 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293809699 - - TOTAL ENERGY -56.5272296985 - - - ENERGY CHANGE -0.0000212520 - RMS GRADIENT 0.0008818232 - MAXIMUM GRADIENT 0.0015149500 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.465130 1.238587 0.426644 -A02H2 2.837044 1.413425 -0.354309 -A03H3 2.996840 0.563110 1.028564 -A04H4 4.281668 0.766916 0.043515 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0030362732 - POLARIZATION ENERGY -0.0021703720 - DISPERSION ENERGY -0.0149443872 - EXCHANGE REPULSION ENERGY 0.0222866870 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293753000 - - TOTAL ENERGY -56.5272396454 - - - ENERGY CHANGE -0.0000099469 - RMS GRADIENT 0.0011357240 - MAXIMUM GRADIENT 0.0017429613 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.509650 1.270389 0.436953 -A02H2 2.865250 1.415980 -0.339376 -A03H3 3.072646 0.584053 1.046518 -A04H4 4.332895 0.821803 0.040949 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0030714005 - POLARIZATION ENERGY -0.0021648739 - DISPERSION ENERGY -0.0149282271 - EXCHANGE REPULSION ENERGY 0.0222835394 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293768218 - - TOTAL ENERGY -56.5272577839 - - - ENERGY CHANGE -0.0000181385 - RMS GRADIENT 0.0012969727 - MAXIMUM GRADIENT 0.0028038214 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.546524 1.296316 0.442850 -A02H2 2.888764 1.419018 -0.325893 -A03H3 3.135003 0.600605 1.061545 -A04H4 4.375549 0.867458 0.040116 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0031012644 - POLARIZATION ENERGY -0.0021607401 - DISPERSION ENERGY -0.0149157028 - EXCHANGE REPULSION ENERGY 0.0222814488 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293782542 - - TOTAL ENERGY -56.5272745127 - - - ENERGY CHANGE -0.0000167288 - RMS GRADIENT 0.0012261212 - MAXIMUM GRADIENT 0.0022055592 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.606229 1.339437 0.452021 -A02H2 2.928962 1.420268 -0.301530 -A03H3 3.242577 0.631611 1.086254 -A04H4 4.444917 0.944606 0.038306 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0031565638 - POLARIZATION ENERGY -0.0021539475 - DISPERSION ENERGY -0.0148964660 - EXCHANGE REPULSION ENERGY 0.0222786785 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293862673 - - TOTAL ENERGY -56.5273145660 - - - ENERGY CHANGE -0.0000400534 - RMS GRADIENT 0.0007383060 - MAXIMUM GRADIENT 0.0015241068 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.633922 1.359088 0.456793 -A02H2 2.947183 1.422734 -0.291004 -A03H3 3.290884 0.644784 1.097528 -A04H4 4.478476 0.979705 0.037641 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0031803947 - POLARIZATION ENERGY -0.0021509733 - DISPERSION ENERGY -0.0148880403 - EXCHANGE REPULSION ENERGY 0.0222776454 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293803031 - - TOTAL ENERGY -56.5273220661 - - - ENERGY CHANGE -0.0000075001 - RMS GRADIENT 0.0011289087 - MAXIMUM GRADIENT 0.0021242216 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.705393 1.408693 0.468793 -A02H2 2.995212 1.424553 -0.262126 -A03H3 3.419972 0.683378 1.126404 -A04H4 4.562842 1.072937 0.035619 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0032435905 - POLARIZATION ENERGY -0.0021437711 - DISPERSION ENERGY -0.0148676890 - EXCHANGE REPULSION ENERGY 0.0222755371 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293616561 - - TOTAL ENERGY -56.5273411697 - - - ENERGY CHANGE -0.0000191035 - RMS GRADIENT 0.0016680926 - MAXIMUM GRADIENT 0.0029128202 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.712043 1.413363 0.470246 -A02H2 3.003655 1.421394 -0.257028 -A03H3 3.438075 0.691654 1.129869 -A04H4 4.573316 1.086685 0.034379 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0032614792 - POLARIZATION ENERGY -0.0021424455 - DISPERSION ENERGY -0.0148657022 - EXCHANGE REPULSION ENERGY 0.0222753427 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293787292 - - TOTAL ENERGY -56.5273730134 - - - ENERGY CHANGE -0.0000318438 - RMS GRADIENT 0.0012219504 - MAXIMUM GRADIENT 0.0028648527 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.752725 1.441088 0.476979 -A02H2 3.031742 1.418150 -0.240262 -A03H3 3.512879 0.716101 1.146801 -A04H4 4.617671 1.141008 0.032329 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0032953908 - POLARIZATION ENERGY -0.0021387302 - DISPERSION ENERGY -0.0148550981 - EXCHANGE REPULSION ENERGY 0.0222744622 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293812512 - - TOTAL ENERGY -56.5273960081 - - - ENERGY CHANGE -0.0000229947 - RMS GRADIENT 0.0007645659 - MAXIMUM GRADIENT 0.0016257409 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.794738 1.470193 0.483925 -A02H2 3.062424 1.413164 -0.222285 -A03H3 3.591992 0.742623 1.165020 -A04H4 4.663515 1.198788 0.029533 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033330521 - POLARIZATION ENERGY -0.0021347592 - DISPERSION ENERGY -0.0148446345 - EXCHANGE REPULSION ENERGY 0.0222737050 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293730797 - - TOTAL ENERGY -56.5274118204 - - - ENERGY CHANGE -0.0000158123 - RMS GRADIENT 0.0011214536 - MAXIMUM GRADIENT 0.0026437571 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.834010 1.496433 0.489996 -A02H2 3.094259 1.399845 -0.204877 -A03H3 3.669199 0.772444 1.183809 -A04H4 4.699965 1.256684 0.025051 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033713802 - POLARIZATION ENERGY -0.0021310610 - DISPERSION ENERGY -0.0148354480 - EXCHANGE REPULSION ENERGY 0.0222731202 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293633791 - - TOTAL ENERGY -56.5274281482 - - - ENERGY CHANGE -0.0000163278 - RMS GRADIENT 0.0022315702 - MAXIMUM GRADIENT 0.0059438638 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.865012 1.518118 0.495136 -A02H2 3.119251 1.394960 -0.190701 -A03H3 3.730012 0.793553 1.197983 -A04H4 4.735163 1.301856 0.022452 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0034040033 - POLARIZATION ENERGY -0.0021278586 - DISPERSION ENERGY -0.0148283348 - EXCHANGE REPULSION ENERGY 0.0222727265 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293574615 - - TOTAL ENERGY -56.5274449318 - - - ENERGY CHANGE -0.0000167836 - RMS GRADIENT 0.0022153262 - MAXIMUM GRADIENT 0.0054404187 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.880405 1.529386 0.497946 -A02H2 3.138381 1.389859 -0.181225 -A03H3 3.766543 0.807786 1.206769 -A04H4 4.757105 1.331442 0.019830 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0034373817 - POLARIZATION ENERGY -0.0021251091 - DISPERSION ENERGY -0.0148246786 - EXCHANGE REPULSION ENERGY 0.0222725278 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293753708 - - TOTAL ENERGY -56.5274900124 - - - ENERGY CHANGE -0.0000450806 - RMS GRADIENT 0.0010527418 - MAXIMUM GRADIENT 0.0019796226 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 44 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.903894 1.545591 0.502315 -A02H2 3.159106 1.381151 -0.170266 -A03H3 3.814880 0.826877 1.217958 -A04H4 4.780770 1.367913 0.016919 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0034643120 - POLARIZATION ENERGY -0.0021225020 - DISPERSION ENERGY -0.0148195810 - EXCHANGE REPULSION ENERGY 0.0222722821 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293729829 - - TOTAL ENERGY -56.5275070958 - - - ENERGY CHANGE -0.0000170835 - RMS GRADIENT 0.0010256521 - MAXIMUM GRADIENT 0.0019375093 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 45 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.957972 1.584585 0.511890 -A02H2 3.212651 1.349928 -0.143200 -A03H3 3.933044 0.877423 1.244578 -A04H4 4.830446 1.457836 0.009371 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035374477 - POLARIZATION ENERGY -0.0021155181 - DISPERSION ENERGY -0.0148082948 - EXCHANGE REPULSION ENERGY 0.0222717977 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293630587 - - TOTAL ENERGY -56.5275525216 - - - ENERGY CHANGE -0.0000454258 - RMS GRADIENT 0.0017840325 - MAXIMUM GRADIENT 0.0040022445 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 46 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.972418 1.595766 0.515326 -A02H2 3.232501 1.334798 -0.134322 -A03H3 3.971122 0.896324 1.251599 -A04H4 4.844031 1.488092 0.006992 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0035708929 - POLARIZATION ENERGY -0.0021124794 - DISPERSION ENERGY -0.0148052467 - EXCHANGE REPULSION ENERGY 0.0222716723 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293729680 - - TOTAL ENERGY -56.5275899147 - - - ENERGY CHANGE -0.0000373931 - RMS GRADIENT 0.0014249176 - MAXIMUM GRADIENT 0.0033331001 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 47 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.002075 1.617644 0.520869 -A02H2 3.265634 1.315867 -0.118004 -A03H3 4.040177 0.926517 1.265868 -A04H4 4.874282 1.541609 0.003264 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0036220819 - POLARIZATION ENERGY -0.0021077628 - DISPERSION ENERGY -0.0147993315 - EXCHANGE REPULSION ENERGY 0.0222714691 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293619709 - - TOTAL ENERGY -56.5276196780 - - - ENERGY CHANGE -0.0000297633 - RMS GRADIENT 0.0017898265 - MAXIMUM GRADIENT 0.0030150779 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 48 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.028189 1.637913 0.524479 -A02H2 3.299097 1.293879 -0.101947 -A03H3 4.105819 0.956506 1.278941 -A04H4 4.899859 1.593176 0.000386 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0036781919 - POLARIZATION ENERGY -0.0021028229 - DISPERSION ENERGY -0.0147942344 - EXCHANGE REPULSION ENERGY 0.0222713080 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293509236 - - TOTAL ENERGY -56.5276548647 - - - ENERGY CHANGE -0.0000351867 - RMS GRADIENT 0.0020196292 - MAXIMUM GRADIENT 0.0033723026 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 49 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.042745 1.651517 0.524511 -A02H2 3.328607 1.270220 -0.088741 -A03H3 4.154694 0.981556 1.285871 -A04H4 4.915144 1.633545 0.000741 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037393884 - POLARIZATION ENERGY -0.0020978828 - DISPERSION ENERGY -0.0147912448 - EXCHANGE REPULSION ENERGY 0.0222712086 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293702504 - - TOTAL ENERGY -56.5277275578 - - - ENERGY CHANGE -0.0000726931 - RMS GRADIENT 0.0016487916 - MAXIMUM GRADIENT 0.0027294698 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 50 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.072390 1.676437 0.529055 -A02H2 3.376530 1.228682 -0.067699 -A03H3 4.241114 1.026671 1.299920 -A04H4 4.941696 1.703618 -0.002005 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0038322962 - POLARIZATION ENERGY -0.0020898338 - DISPERSION ENERGY -0.0147855318 - EXCHANGE REPULSION ENERGY 0.0222710472 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293209220 - - TOTAL ENERGY -56.5277575365 - - - ENERGY CHANGE -0.0000299787 - RMS GRADIENT 0.0025612939 - MAXIMUM GRADIENT 0.0052841634 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 51 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.068295 1.677008 0.528348 -A02H2 3.391254 1.201949 -0.065046 -A03H3 4.252261 1.041407 1.297830 -A04H4 4.933694 1.717782 -0.000932 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0038798235 - POLARIZATION ENERGY -0.0020860821 - DISPERSION ENERGY -0.0147858950 - EXCHANGE REPULSION ENERGY 0.0222710299 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293555392 - - TOTAL ENERGY -56.5278363099 - - - ENERGY CHANGE -0.0000787734 - RMS GRADIENT 0.0011916291 - MAXIMUM GRADIENT 0.0021205149 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 52 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.083480 1.689352 0.530372 -A02H2 3.426620 1.168975 -0.051988 -A03H3 4.306437 1.073206 1.307152 -A04H4 4.946620 1.765594 -0.003393 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039607150 - POLARIZATION ENERGY -0.0020796900 - DISPERSION ENERGY -0.0147829021 - EXCHANGE REPULSION ENERGY 0.0222709471 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293241909 - - TOTAL ENERGY -56.5278765508 - - - ENERGY CHANGE -0.0000402409 - RMS GRADIENT 0.0017862083 - MAXIMUM GRADIENT 0.0036151018 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 53 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.100027 1.698695 0.531452 -A02H2 3.477828 1.122413 -0.036640 -A03H3 4.373914 1.116429 1.322795 -A04H4 4.958378 1.831179 -0.009037 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0040868064 - POLARIZATION ENERGY -0.0020706293 - DISPERSION ENERGY -0.0147797394 - EXCHANGE REPULSION ENERGY 0.0222708588 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292725211 - - TOTAL ENERGY -56.5279388375 - - - ENERGY CHANGE -0.0000622867 - RMS GRADIENT 0.0028927562 - MAXIMUM GRADIENT 0.0059483162 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 54 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.093346 1.687490 0.529124 -A02H2 3.479223 1.121082 -0.042060 -A03H3 4.359491 1.113790 1.326449 -A04H4 4.947778 1.827795 -0.012164 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0040980397 - POLARIZATION ENERGY -0.0020707664 - DISPERSION ENERGY -0.0147811464 - EXCHANGE REPULSION ENERGY 0.0222708789 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293468369 - - TOTAL ENERGY -56.5280259105 - - - ENERGY CHANGE -0.0000870730 - RMS GRADIENT 0.0026152798 - MAXIMUM GRADIENT 0.0064973573 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 55 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.100656 1.689610 0.525169 -A02H2 3.531315 1.056611 -0.034017 -A03H3 4.408186 1.156756 1.341589 -A04H4 4.935713 1.886829 -0.017051 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0042417021 - POLARIZATION ENERGY -0.0020610523 - DISPERSION ENERGY -0.0147797553 - EXCHANGE REPULSION ENERGY 0.0222708163 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293467568 - - TOTAL ENERGY -56.5281584504 - - - ENERGY CHANGE -0.0001325399 - RMS GRADIENT 0.0024497455 - MAXIMUM GRADIENT 0.0044073374 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 56 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.099396 1.685298 0.523182 -A02H2 3.577189 0.996887 -0.029264 -A03H3 4.442264 1.194293 1.352511 -A04H4 4.921336 1.935905 -0.022853 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0043897408 - POLARIZATION ENERGY -0.0020515229 - DISPERSION ENERGY -0.0147796140 - EXCHANGE REPULSION ENERGY 0.0222707796 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292598496 - - TOTAL ENERGY -56.5282099477 - - - ENERGY CHANGE -0.0000514973 - RMS GRADIENT 0.0037335742 - MAXIMUM GRADIENT 0.0069826749 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 57 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.078344 1.666681 0.519395 -A02H2 3.587316 0.963997 -0.039247 -A03H3 4.415951 1.200059 1.350587 -A04H4 4.889911 1.935339 -0.025043 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0044631904 - POLARIZATION ENERGY -0.0020477374 - DISPERSION ENERGY -0.0147831203 - EXCHANGE REPULSION ENERGY 0.0222708128 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292934833 - - TOTAL ENERGY -56.5283167186 - - - ENERGY CHANGE -0.0001067710 - RMS GRADIENT 0.0039191638 - MAXIMUM GRADIENT 0.0075731055 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 58 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.067978 1.654974 0.512169 -A02H2 3.624049 0.914881 -0.037218 -A03H3 4.430730 1.226348 1.358637 -A04H4 4.870135 1.969652 -0.028663 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0046109259 - POLARIZATION ENERGY -0.0020397326 - DISPERSION ENERGY -0.0147846516 - EXCHANGE REPULSION ENERGY 0.0222708126 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293127934 - - TOTAL ENERGY -56.5284772909 - - - ENERGY CHANGE -0.0001605722 - RMS GRADIENT 0.0028192544 - MAXIMUM GRADIENT 0.0051779951 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 59 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.048547 1.638343 0.501305 -A02H2 3.658020 0.862196 -0.037526 -A03H3 4.431599 1.248513 1.363139 -A04H4 4.841081 1.995989 -0.030572 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0047755589 - POLARIZATION ENERGY -0.0020316012 - DISPERSION ENERGY -0.0147877157 - EXCHANGE REPULSION ENERGY 0.0222708403 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292898381 - - TOTAL ENERGY -56.5286138736 - - - ENERGY CHANGE -0.0001365827 - RMS GRADIENT 0.0026629020 - MAXIMUM GRADIENT 0.0042040985 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 60 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 4.014338 1.614714 0.484373 -A02H2 3.673437 0.827396 -0.040922 -A03H3 4.399974 1.249890 1.358539 -A04H4 4.805906 1.994880 -0.028261 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0049198553 - POLARIZATION ENERGY -0.0020259633 - DISPERSION ENERGY -0.0147935102 - EXCHANGE REPULSION ENERGY 0.0222709254 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292396287 - - TOTAL ENERGY -56.5287080321 - - - ENERGY CHANGE -0.0000941585 - RMS GRADIENT 0.0049176161 - MAXIMUM GRADIENT 0.0098324200 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 61 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.984213 1.592404 0.471594 -A02H2 3.706591 0.765589 -0.044999 -A03H3 4.384446 1.269051 1.359236 -A04H4 4.764542 2.014467 -0.030019 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0051193809 - POLARIZATION ENERGY -0.0020174896 - DISPERSION ENERGY -0.0147985886 - EXCHANGE REPULSION ENERGY 0.0222710187 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292253906 - - TOTAL ENERGY -56.5288898310 - - - ENERGY CHANGE -0.0001817989 - RMS GRADIENT 0.0042479469 - MAXIMUM GRADIENT 0.0086609642 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 62 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.950681 1.569533 0.460353 -A02H2 3.729580 0.712438 -0.052601 -A03H3 4.354153 1.278332 1.356882 -A04H4 4.721572 2.021160 -0.032160 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0052932614 - POLARIZATION ENERGY -0.0020110366 - DISPERSION ENERGY -0.0148044951 - EXCHANGE REPULSION ENERGY 0.0222711619 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291793460 - - TOTAL ENERGY -56.5290169772 - - - ENERGY CHANGE -0.0001271462 - RMS GRADIENT 0.0039422376 - MAXIMUM GRADIENT 0.0058805498 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 63 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.938610 1.564781 0.462567 -A02H2 3.716503 0.713064 -0.061148 -A03H3 4.321085 1.263656 1.350409 -A04H4 4.708363 2.000548 -0.034126 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0052705232 - POLARIZATION ENERGY -0.0020121658 - DISPERSION ENERGY -0.0148067554 - EXCHANGE REPULSION ENERGY 0.0222712114 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293044916 - - TOTAL ENERGY -56.5291227245 - - - ENERGY CHANGE -0.0001057474 - RMS GRADIENT 0.0035470993 - MAXIMUM GRADIENT 0.0064131733 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 64 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.918578 1.548210 0.453109 -A02H2 3.730689 0.684269 -0.063789 -A03H3 4.303208 1.268242 1.350140 -A04H4 4.684078 2.006381 -0.035429 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0053822498 - POLARIZATION ENERGY -0.0020087249 - DISPERSION ENERGY -0.0148106504 - EXCHANGE REPULSION ENERGY 0.0222713292 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293079710 - - TOTAL ENERGY -56.5292382670 - - - ENERGY CHANGE -0.0001155425 - RMS GRADIENT 0.0029136367 - MAXIMUM GRADIENT 0.0052702151 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 65 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.853735 1.494063 0.422242 -A02H2 3.764647 0.600362 -0.075843 -A03H3 4.228867 1.271502 1.348010 -A04H4 4.602127 2.012282 -0.040452 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0057039646 - POLARIZATION ENERGY -0.0020011627 - DISPERSION ENERGY -0.0148243272 - EXCHANGE REPULSION ENERGY 0.0222718665 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291662889 - - TOTAL ENERGY -56.5294238769 - - - ENERGY CHANGE -0.0001856099 - RMS GRADIENT 0.0042002122 - MAXIMUM GRADIENT 0.0079003771 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 66 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.841140 1.476985 0.414249 -A02H2 3.762713 0.595264 -0.077239 -A03H3 4.199957 1.261007 1.346836 -A04H4 4.586582 2.008030 -0.044110 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0057387268 - POLARIZATION ENERGY -0.0020016608 - DISPERSION ENERGY -0.0148278255 - EXCHANGE REPULSION ENERGY 0.0222720015 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292659758 - - TOTAL ENERGY -56.5295621873 - - - ENERGY CHANGE -0.0001383104 - RMS GRADIENT 0.0039354310 - MAXIMUM GRADIENT 0.0068947640 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 67 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.778603 1.428080 0.389629 -A02H2 3.777224 0.530689 -0.092828 -A03H3 4.108149 1.247287 1.339080 -A04H4 4.509084 1.994395 -0.050358 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0059823801 - POLARIZATION ENERGY -0.0019987077 - DISPERSION ENERGY -0.0148424693 - EXCHANGE REPULSION ENERGY 0.0222728427 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292992873 - - TOTAL ENERGY -56.5298500017 - - - ENERGY CHANGE -0.0002878144 - RMS GRADIENT 0.0029250022 - MAXIMUM GRADIENT 0.0056346788 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 68 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.705448 1.370422 0.358616 -A02H2 3.788483 0.460810 -0.111173 -A03H3 3.993115 1.224631 1.328859 -A04H4 4.417048 1.972286 -0.056997 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0062486350 - POLARIZATION ENERGY -0.0019981689 - DISPERSION ENERGY -0.0148614751 - EXCHANGE REPULSION ENERGY 0.0222743400 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292356203 - - TOTAL ENERGY -56.5300695592 - - - ENERGY CHANGE -0.0002195575 - RMS GRADIENT 0.0040229240 - MAXIMUM GRADIENT 0.0081177293 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 69 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.661514 1.336345 0.341090 -A02H2 3.777937 0.433635 -0.124011 -A03H3 3.902300 1.193114 1.316216 -A04H4 4.359372 1.941109 -0.061171 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0063298136 - POLARIZATION ENERGY -0.0020007732 - DISPERSION ENERGY -0.0148743297 - EXCHANGE REPULSION ENERGY 0.0222754563 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292417744 - - TOTAL ENERGY -56.5301712347 - - - ENERGY CHANGE -0.0001016755 - RMS GRADIENT 0.0047748255 - MAXIMUM GRADIENT 0.0113184086 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 70 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.564118 1.248133 0.298549 -A02H2 3.792433 0.342247 -0.144416 -A03H3 3.744507 1.161502 1.298508 -A04H4 4.235903 1.917713 -0.070638 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0066997649 - POLARIZATION ENERGY -0.0020055960 - DISPERSION ENERGY -0.0149054957 - EXCHANGE REPULSION ENERGY 0.0222797730 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5290186743 - - TOTAL ENERGY -56.5303497579 - - - ENERGY CHANGE -0.0001785232 - RMS GRADIENT 0.0061579406 - MAXIMUM GRADIENT 0.0126287145 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 71 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.596873 1.265890 0.307897 -A02H2 3.789544 0.369778 -0.132230 -A03H3 3.793474 1.172062 1.300062 -A04H4 4.271658 1.933201 -0.066284 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0065965506 - POLARIZATION ENERGY -0.0020043558 - DISPERSION ENERGY -0.0148958496 - EXCHANGE REPULSION ENERGY 0.0222782494 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293149317 - - TOTAL ENERGY -56.5305334383 - - - ENERGY CHANGE -0.0001836804 - RMS GRADIENT 0.0018938221 - MAXIMUM GRADIENT 0.0029927276 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 72 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.554512 1.228964 0.287173 -A02H2 3.789804 0.335994 -0.139890 -A03H3 3.718801 1.151255 1.289550 -A04H4 4.216029 1.915719 -0.069000 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0067297484 - POLARIZATION ENERGY -0.0020079718 - DISPERSION ENERGY -0.0149104312 - EXCHANGE REPULSION ENERGY 0.0222805165 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292931723 - - TOTAL ENERGY -56.5306608070 - - - ENERGY CHANGE -0.0001273687 - RMS GRADIENT 0.0017426892 - MAXIMUM GRADIENT 0.0037776110 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 73 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.475825 1.163265 0.252744 -A02H2 3.788968 0.277450 -0.152288 -A03H3 3.583994 1.111301 1.266147 -A04H4 4.117374 1.882674 -0.073895 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0069707722 - POLARIZATION ENERGY -0.0020162473 - DISPERSION ENERGY -0.0149393130 - EXCHANGE REPULSION ENERGY 0.0222862457 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291921200 - - TOTAL ENERGY -56.5308322069 - - - ENERGY CHANGE -0.0001713999 - RMS GRADIENT 0.0030520480 - MAXIMUM GRADIENT 0.0059123289 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 74 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.399296 1.110462 0.218311 -A02H2 3.781991 0.235255 -0.155280 -A03H3 3.463861 1.063612 1.236681 -A04H4 4.029227 1.843487 -0.075455 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0071807581 - POLARIZATION ENERGY -0.0020261112 - DISPERSION ENERGY -0.0149692749 - EXCHANGE REPULSION ENERGY 0.0222939513 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292148741 - - TOTAL ENERGY -56.5310970670 - - - ENERGY CHANGE -0.0002648600 - RMS GRADIENT 0.0045995770 - MAXIMUM GRADIENT 0.0103633418 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 75 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.345270 1.067618 0.193112 -A02H2 3.777335 0.207242 -0.150644 -A03H3 3.382646 1.027761 1.209815 -A04H4 3.966269 1.822111 -0.075781 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0073435866 - POLARIZATION ENERGY -0.0020352602 - DISPERSION ENERGY -0.0149930198 - EXCHANGE REPULSION ENERGY 0.0223016850 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293338171 - - TOTAL ENERGY -56.5314039987 - - - ENERGY CHANGE -0.0003069317 - RMS GRADIENT 0.0025904628 - MAXIMUM GRADIENT 0.0059873624 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 76 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.235747 0.977092 0.143205 -A02H2 3.763645 0.145831 -0.151317 -A03H3 3.202732 0.953313 1.164685 -A04H4 3.833688 1.774957 -0.082262 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0076303718 - POLARIZATION ENERGY -0.0020588211 - DISPERSION ENERGY -0.0150482136 - EXCHANGE REPULSION ENERGY 0.0223239937 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291790424 - - TOTAL ENERGY -56.5315924553 - - - ENERGY CHANGE -0.0001884566 - RMS GRADIENT 0.0042122804 - MAXIMUM GRADIENT 0.0076937843 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 77 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.138776 0.900894 0.098613 -A02H2 3.726637 0.117883 -0.133838 -A03H3 3.041995 0.853805 1.105769 -A04H4 3.716705 1.723199 -0.088449 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0077689114 - POLARIZATION ENERGY -0.0020840322 - DISPERSION ENERGY -0.0151052983 - EXCHANGE REPULSION ENERGY 0.0223519127 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291030297 - - TOTAL ENERGY -56.5317093590 - - - ENERGY CHANGE -0.0001169037 - RMS GRADIENT 0.0044512307 - MAXIMUM GRADIENT 0.0087240698 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 78 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.089482 0.859399 0.076064 -A02H2 3.717360 0.090137 -0.133806 -A03H3 2.955585 0.816404 1.082572 -A04H4 3.652232 1.698733 -0.091392 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078530228 - POLARIZATION ENERGY -0.0020992702 - DISPERSION ENERGY -0.0151381774 - EXCHANGE REPULSION ENERGY 0.0223711177 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291996749 - - TOTAL ENERGY -56.5319190276 - - - ENERGY CHANGE -0.0002096687 - RMS GRADIENT 0.0030635764 - MAXIMUM GRADIENT 0.0056655229 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 79 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.048264 0.816336 0.055606 -A02H2 3.706411 0.058731 -0.137173 -A03H3 2.865265 0.781953 1.060264 -A04H4 3.582250 1.674269 -0.094642 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078777191 - POLARIZATION ENERGY -0.0021147958 - DISPERSION ENERGY -0.0151707376 - EXCHANGE REPULSION ENERGY 0.0223908499 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292762185 - - TOTAL ENERGY -56.5320486211 - - - ENERGY CHANGE -0.0001295935 - RMS GRADIENT 0.0028678677 - MAXIMUM GRADIENT 0.0052924576 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 80 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.061988 0.825961 0.062428 -A02H2 3.708916 0.062763 -0.138873 -A03H3 2.884725 0.792641 1.065941 -A04H4 3.595047 1.680089 -0.094198 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078461872 - POLARIZATION ENERGY -0.0021102536 - DISPERSION ENERGY -0.0151612834 - EXCHANGE REPULSION ENERGY 0.0223843072 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293349291 - - TOTAL ENERGY -56.5320683460 - - - ENERGY CHANGE -0.0000197249 - RMS GRADIENT 0.0019150073 - MAXIMUM GRADIENT 0.0032812801 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 81 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.053140 0.814712 0.060203 -A02H2 3.703202 0.054667 -0.138816 -A03H3 2.862445 0.781441 1.057809 -A04H4 3.573886 1.674227 -0.096486 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078316447 - POLARIZATION ENERGY -0.0021134363 - DISPERSION ENERGY -0.0151690100 - EXCHANGE REPULSION ENERGY 0.0223885665 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293669516 - - TOTAL ENERGY -56.5320924761 - - - ENERGY CHANGE -0.0000241301 - RMS GRADIENT 0.0012957135 - MAXIMUM GRADIENT 0.0024024508 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 82 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 3.026260 0.786644 0.048740 -A02H2 3.688730 0.038676 -0.136019 -A03H3 2.807863 0.750893 1.040281 -A04H4 3.525083 1.658429 -0.101682 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078271379 - POLARIZATION ENERGY -0.0021233655 - DISPERSION ENERGY -0.0151914478 - EXCHANGE REPULSION ENERGY 0.0224024188 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293810686 - - TOTAL ENERGY -56.5321206010 - - - ENERGY CHANGE -0.0000281250 - RMS GRADIENT 0.0007307684 - MAXIMUM GRADIENT 0.0017153833 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 83 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.935595 0.709009 0.011842 -A02H2 3.653154 -0.005047 -0.124830 -A03H3 2.650202 0.660306 0.985366 -A04H4 3.390354 1.609132 -0.113008 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078683018 - POLARIZATION ENERGY -0.0021570046 - DISPERSION ENERGY -0.0152682928 - EXCHANGE REPULSION ENERGY 0.0224571388 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293469245 - - TOTAL ENERGY -56.5321833848 - - - ENERGY CHANGE -0.0000627838 - RMS GRADIENT 0.0019841641 - MAXIMUM GRADIENT 0.0039827626 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 84 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.905179 0.683827 0.000211 -A02H2 3.636886 -0.014148 -0.118399 -A03H3 2.606928 0.628107 0.968685 -A04H4 3.345892 1.592149 -0.118405 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0078934167 - POLARIZATION ENERGY -0.0021690239 - DISPERSION ENERGY -0.0152961199 - EXCHANGE REPULSION ENERGY 0.0224799605 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293783715 - - TOTAL ENERGY -56.5322569715 - - - ENERGY CHANGE -0.0000735866 - RMS GRADIENT 0.0010414688 - MAXIMUM GRADIENT 0.0019276901 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 85 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.797573 0.590340 -0.041895 -A02H2 3.586750 -0.055090 -0.103056 -A03H3 2.439045 0.521917 0.909903 -A04H4 3.186250 1.530843 -0.134586 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0079646073 - POLARIZATION ENERGY -0.0022189616 - DISPERSION ENERGY -0.0154083007 - EXCHANGE REPULSION ENERGY 0.0225836317 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293252992 - - TOTAL ENERGY -56.5323335371 - - - ENERGY CHANGE -0.0000765656 - RMS GRADIENT 0.0024536923 - MAXIMUM GRADIENT 0.0048597366 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 86 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.771431 0.572936 -0.047819 -A02H2 3.568163 -0.054009 -0.097482 -A03H3 2.421889 0.498122 0.902733 -A04H4 3.149454 1.510756 -0.142044 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0080339413 - POLARIZATION ENERGY -0.0022302890 - DISPERSION ENERGY -0.0154352482 - EXCHANGE REPULSION ENERGY 0.0226153435 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293729233 - - TOTAL ENERGY -56.5324570583 - - - ENERGY CHANGE -0.0001235213 - RMS GRADIENT 0.0010155567 - MAXIMUM GRADIENT 0.0015099763 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 87 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.691363 0.503530 -0.072920 -A02H2 3.524290 -0.080646 -0.087274 -A03H3 2.310511 0.420467 0.863837 -A04H4 3.025719 1.462006 -0.158598 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081138014 - POLARIZATION ENERGY -0.0022743802 - DISPERSION ENERGY -0.0155352485 - EXCHANGE REPULSION ENERGY 0.0227318083 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293679277 - - TOTAL ENERGY -56.5325595494 - - - ENERGY CHANGE -0.0001024911 - RMS GRADIENT 0.0011405959 - MAXIMUM GRADIENT 0.0019043850 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 88 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.617233 0.438469 -0.094920 -A02H2 3.480057 -0.105827 -0.078983 -A03H3 2.208260 0.347426 0.830593 -A04H4 2.905604 1.414627 -0.176486 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081863785 - POLARIZATION ENERGY -0.0023211920 - DISPERSION ENERGY -0.0156412990 - EXCHANGE REPULSION ENERGY 0.0228726644 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293474572 - - TOTAL ENERGY -56.5326236623 - - - ENERGY CHANGE -0.0000641129 - RMS GRADIENT 0.0019717872 - MAXIMUM GRADIENT 0.0038709274 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 89 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.594419 0.415943 -0.096126 -A02H2 3.461072 -0.113048 -0.079452 -A03H3 2.184183 0.326401 0.825898 -A04H4 2.863630 1.399636 -0.186632 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0082543038 - POLARIZATION ENERGY -0.0023374617 - DISPERSION ENERGY -0.0156766443 - EXCHANGE REPULSION ENERGY 0.0229300198 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293255916 - - TOTAL ENERGY -56.5326639816 - - - ENERGY CHANGE -0.0000403193 - RMS GRADIENT 0.0030751803 - MAXIMUM GRADIENT 0.0074291136 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 90 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.533118 0.365925 -0.107584 -A02H2 3.418702 -0.129893 -0.076039 -A03H3 2.116650 0.269583 0.809669 -A04H4 2.761985 1.356470 -0.207534 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0083873127 - POLARIZATION ENERGY -0.0023810296 - DISPERSION ENERGY -0.0157747473 - EXCHANGE REPULSION ENERGY 0.0230908060 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293450879 - - TOTAL ENERGY -56.5327973716 - - - ENERGY CHANGE -0.0001333899 - RMS GRADIENT 0.0025545694 - MAXIMUM GRADIENT 0.0056328131 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 91 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.324426 0.201380 -0.140839 -A02H2 3.267073 -0.177584 -0.071765 -A03H3 1.917033 0.084319 0.784139 -A04H4 2.423905 1.209658 -0.288662 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0091124217 - POLARIZATION ENERGY -0.0025784231 - DISPERSION ENERGY -0.0161859067 - EXCHANGE REPULSION ENERGY 0.0239907949 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293091910 - - TOTAL ENERGY -56.5331951478 - - - ENERGY CHANGE -0.0003977762 - RMS GRADIENT 0.0027566445 - MAXIMUM GRADIENT 0.0069551296 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 92 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.289049 0.179107 -0.133269 -A02H2 3.231836 -0.177471 -0.083494 -A03H3 1.913321 0.066543 0.806105 -A04H4 2.364644 1.174445 -0.311396 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0094492882 - POLARIZATION ENERGY -0.0026230185 - DISPERSION ENERGY -0.0162591455 - EXCHANGE REPULSION ENERGY 0.0242282008 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292745235 - - TOTAL ENERGY -56.5333777748 - - - ENERGY CHANGE -0.0001826270 - RMS GRADIENT 0.0035078948 - MAXIMUM GRADIENT 0.0077554757 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 93 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.193639 0.106729 -0.137765 -A02H2 3.160812 -0.195305 -0.091208 -A03H3 1.837815 -0.005547 0.805824 -A04H4 2.211446 1.101201 -0.350327 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0100475732 - POLARIZATION ENERGY -0.0027628616 - DISPERSION ENERGY -0.0165040597 - EXCHANGE REPULSION ENERGY 0.0250318277 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292692317 - - TOTAL ENERGY -56.5335518985 - - - ENERGY CHANGE -0.0001741237 - RMS GRADIENT 0.0019233385 - MAXIMUM GRADIENT 0.0037510992 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 94 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.142996 0.067386 -0.129219 -A02H2 3.121108 -0.204446 -0.110721 -A03H3 1.805270 -0.027495 0.819245 -A04H4 2.125149 1.053118 -0.370877 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0105666517 - POLARIZATION ENERGY -0.0028653976 - DISPERSION ENERGY -0.0166459917 - EXCHANGE REPULSION ENERGY 0.0256314859 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293167478 - - TOTAL ENERGY -56.5337633029 - - - ENERGY CHANGE -0.0002114045 - RMS GRADIENT 0.0018487092 - MAXIMUM GRADIENT 0.0039704329 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 95 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.103753 0.041012 -0.095055 -A02H2 3.081114 -0.212358 -0.158485 -A03H3 1.834717 -0.004327 0.885425 -A04H4 2.046807 1.010479 -0.400043 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0114324115 - POLARIZATION ENERGY -0.0029839015 - DISPERSION ENERGY -0.0167398483 - EXCHANGE REPULSION ENERGY 0.0262084056 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292205328 - - TOTAL ENERGY -56.5341682885 - - - ENERGY CHANGE -0.0004049855 - RMS GRADIENT 0.0028843631 - MAXIMUM GRADIENT 0.0057804801 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 96 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.136727 0.074386 -0.064764 -A02H2 3.103001 -0.205701 -0.186891 -A03H3 1.914636 0.065199 0.930469 -A04H4 2.098092 1.029570 -0.392313 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0115335312 - POLARIZATION ENERGY -0.0029295508 - DISPERSION ENERGY -0.0166084077 - EXCHANGE REPULSION ENERGY 0.0257457266 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5290527215 - - TOTAL ENERGY -56.5343784847 - - - ENERGY CHANGE -0.0002101962 - RMS GRADIENT 0.0033657661 - MAXIMUM GRADIENT 0.0051075474 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 97 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.120654 0.069924 -0.042682 -A02H2 3.083730 -0.215651 -0.211769 -A03H3 1.962725 0.098132 0.971317 -A04H4 2.064345 1.018562 -0.401929 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119534264 - POLARIZATION ENERGY -0.0029718339 - DISPERSION ENERGY -0.0166298759 - EXCHANGE REPULSION ENERGY 0.0259023670 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5289906042 - - TOTAL ENERGY -56.5346433734 - - - ENERGY CHANGE -0.0002648888 - RMS GRADIENT 0.0040950097 - MAXIMUM GRADIENT 0.0101956954 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 98 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.193069 0.137332 -0.007059 -A02H2 3.120478 -0.227837 -0.227468 -A03H3 2.128458 0.230854 1.010147 -A04H4 2.166215 1.093287 -0.362684 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0118037516 - POLARIZATION ENERGY -0.0028297662 - DISPERSION ENERGY -0.0163896792 - EXCHANGE REPULSION ENERGY 0.0250349611 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292125197 - - TOTAL ENERGY -56.5352007557 - - - ENERGY CHANGE -0.0005573822 - RMS GRADIENT 0.0035545909 - MAXIMUM GRADIENT 0.0060066372 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 99 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.123323 0.108125 -0.018544 -A02H2 3.066164 -0.247272 -0.214392 -A03H3 2.088223 0.175717 0.992753 -A04H4 2.076269 1.055162 -0.379666 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0122969820 - POLARIZATION ENERGY -0.0029339414 - DISPERSION ENERGY -0.0165576573 - EXCHANGE REPULSION ENERGY 0.0256363433 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5291536117 - - TOTAL ENERGY -56.5353058491 - - - ENERGY CHANGE -0.0001050934 - RMS GRADIENT 0.0041249832 - MAXIMUM GRADIENT 0.0086880890 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 100 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.127382 0.110701 0.006185 -A02H2 3.055656 -0.244779 -0.235597 -A03H3 2.132066 0.209774 1.021739 -A04H4 2.077556 1.053920 -0.383796 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123817914 - POLARIZATION ENERGY -0.0029245536 - DISPERSION ENERGY -0.0165305147 - EXCHANGE REPULSION ENERGY 0.0255522026 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292801598 - - TOTAL ENERGY -56.5355648169 - - - ENERGY CHANGE -0.0002589678 - RMS GRADIENT 0.0028802563 - MAXIMUM GRADIENT 0.0059321108 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 101 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.148537 0.126659 0.017268 -A02H2 3.060224 -0.242004 -0.240929 -A03H3 2.164414 0.239366 1.026700 -A04H4 2.109620 1.068170 -0.373356 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0122555438 - POLARIZATION ENERGY -0.0028803842 - DISPERSION ENERGY -0.0164665841 - EXCHANGE REPULSION ENERGY 0.0253140957 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293700436 - - TOTAL ENERGY -56.5356584601 - - - ENERGY CHANGE -0.0000936432 - RMS GRADIENT 0.0017350621 - MAXIMUM GRADIENT 0.0042878236 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 102 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.144186 0.132813 0.032530 -A02H2 3.042499 -0.248968 -0.253187 -A03H3 2.201886 0.265929 1.043463 -A04H4 2.101269 1.065139 -0.371254 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0123502612 - POLARIZATION ENERGY -0.0028722157 - DISPERSION ENERGY -0.0164584284 - EXCHANGE REPULSION ENERGY 0.0252791618 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293561893 - - TOTAL ENERGY -56.5357579327 - - - ENERGY CHANGE -0.0000994726 - RMS GRADIENT 0.0018730434 - MAXIMUM GRADIENT 0.0042295756 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 103 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.113355 0.126060 0.053498 -A02H2 2.993983 -0.266819 -0.268936 -A03H3 2.232022 0.282086 1.057420 -A04H4 2.052596 1.045216 -0.374709 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0126147133 - POLARIZATION ENERGY -0.0028975056 - DISPERSION ENERGY -0.0165114365 - EXCHANGE REPULSION ENERGY 0.0254542544 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293295125 - - TOTAL ENERGY -56.5358989135 - - - ENERGY CHANGE -0.0001409808 - RMS GRADIENT 0.0023262811 - MAXIMUM GRADIENT 0.0055725844 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 104 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.072379 0.120342 0.076719 -A02H2 2.928320 -0.301954 -0.291617 -A03H3 2.247179 0.295754 1.064031 -A04H4 1.991382 1.025194 -0.371992 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0129179341 - POLARIZATION ENERGY -0.0029229985 - DISPERSION ENERGY -0.0165870084 - EXCHANGE REPULSION ENERGY 0.0256956112 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293321891 - - TOTAL ENERGY -56.5360645189 - - - ENERGY CHANGE -0.0001656054 - RMS GRADIENT 0.0026645819 - MAXIMUM GRADIENT 0.0056292385 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 105 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.997183 0.086541 0.079723 -A02H2 2.829798 -0.343471 -0.301063 -A03H3 2.207850 0.261285 1.051843 -A04H4 1.879470 0.982462 -0.379210 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135274263 - POLARIZATION ENERGY -0.0030401648 - DISPERSION ENERGY -0.0167901592 - EXCHANGE REPULSION ENERGY 0.0265032924 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292352049 - - TOTAL ENERGY -56.5360896628 - - - ENERGY CHANGE -0.0000251440 - RMS GRADIENT 0.0028128573 - MAXIMUM GRADIENT 0.0048413313 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 106 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.983893 0.087798 0.094855 -A02H2 2.798783 -0.358514 -0.313581 -A03H3 2.233905 0.282039 1.060704 -A04H4 1.862437 0.980342 -0.375250 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135730435 - POLARIZATION ENERGY -0.0030245067 - DISPERSION ENERGY -0.0168059513 - EXCHANGE REPULSION ENERGY 0.0265098733 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293246063 - - TOTAL ENERGY -56.5362182345 - - - ENERGY CHANGE -0.0001285716 - RMS GRADIENT 0.0013112425 - MAXIMUM GRADIENT 0.0021945069 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 107 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 2.002344 0.107519 0.105967 -A02H2 2.799295 -0.364086 -0.322605 -A03H3 2.266209 0.318010 1.064268 -A04H4 1.902668 1.003538 -0.358673 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0133577812 - POLARIZATION ENERGY -0.0029526830 - DISPERSION ENERGY -0.0167311358 - EXCHANGE REPULSION ENERGY 0.0261385520 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293482619 - - TOTAL ENERGY -56.5362513099 - - - ENERGY CHANGE -0.0000330755 - RMS GRADIENT 0.0016126407 - MAXIMUM GRADIENT 0.0033112042 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 108 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.981552 0.095988 0.103753 -A02H2 2.781003 -0.366831 -0.322609 -A03H3 2.250646 0.303167 1.060904 -A04H4 1.880566 0.991585 -0.364356 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0135469983 - POLARIZATION ENERGY -0.0029936972 - DISPERSION ENERGY -0.0167916500 - EXCHANGE REPULSION ENERGY 0.0263952660 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293860084 - - TOTAL ENERGY -56.5363230877 - - - ENERGY CHANGE -0.0000717778 - RMS GRADIENT 0.0006689840 - MAXIMUM GRADIENT 0.0014705114 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 109 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.948893 0.084795 0.105491 -A02H2 2.739201 -0.381729 -0.329349 -A03H3 2.236852 0.293512 1.057092 -A04H4 1.850181 0.979826 -0.365674 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0138164105 - POLARIZATION ENERGY -0.0030358753 - DISPERSION ENERGY -0.0168781363 - EXCHANGE REPULSION ENERGY 0.0267408630 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293861816 - - TOTAL ENERGY -56.5363757407 - - - ENERGY CHANGE -0.0000526529 - RMS GRADIENT 0.0006849321 - MAXIMUM GRADIENT 0.0013816629 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 110 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.907345 0.075596 0.098598 -A02H2 2.691062 -0.400749 -0.335284 -A03H3 2.203153 0.272457 1.046473 -A04H4 1.832135 0.976362 -0.365581 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0142626489 - POLARIZATION ENERGY -0.0031034235 - DISPERSION ENERGY -0.0169930889 - EXCHANGE REPULSION ENERGY 0.0272515800 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293507690 - - TOTAL ENERGY -56.5364583503 - - - ENERGY CHANGE -0.0000826097 - RMS GRADIENT 0.0016713974 - MAXIMUM GRADIENT 0.0040440277 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 111 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.833297 0.066586 0.093690 -A02H2 2.588674 -0.445421 -0.354338 -A03H3 2.162494 0.250726 1.037365 -A04H4 1.792495 0.970850 -0.361985 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150017418 - POLARIZATION ENERGY -0.0031954252 - DISPERSION ENERGY -0.0171977202 - EXCHANGE REPULSION ENERGY 0.0281635652 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293337891 - - TOTAL ENERGY -56.5365651111 - - - ENERGY CHANGE -0.0001067608 - RMS GRADIENT 0.0014350037 - MAXIMUM GRADIENT 0.0022673025 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 112 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.805751 0.079878 0.075510 -A02H2 2.542700 -0.465803 -0.363297 -A03H3 2.115802 0.230720 1.026603 -A04H4 1.839875 1.006470 -0.356674 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154334514 - POLARIZATION ENERGY -0.0032346805 - DISPERSION ENERGY -0.0172653119 - EXCHANGE REPULSION ENERGY 0.0284807145 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292426257 - - TOTAL ENERGY -56.5366953549 - - - ENERGY CHANGE -0.0001302438 - RMS GRADIENT 0.0035422062 - MAXIMUM GRADIENT 0.0075410122 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 113 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.837762 0.106661 0.052234 -A02H2 2.580449 -0.450210 -0.355977 -A03H3 2.093774 0.220560 1.026630 -A04H4 1.917263 1.040663 -0.355206 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0152478333 - POLARIZATION ENERGY -0.0031971766 - DISPERSION ENERGY -0.0171607435 - EXCHANGE REPULSION ENERGY 0.0279869983 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5292921664 - - TOTAL ENERGY -56.5369109215 - - - ENERGY CHANGE -0.0002155666 - RMS GRADIENT 0.0028534847 - MAXIMUM GRADIENT 0.0070240622 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 114 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.842477 0.125995 0.038918 -A02H2 2.584605 -0.449220 -0.358391 -A03H3 2.066220 0.205144 1.026590 -A04H4 1.959105 1.059967 -0.357907 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0152046739 - POLARIZATION ENERGY -0.0031769813 - DISPERSION ENERGY -0.0171336690 - EXCHANGE REPULSION ENERGY 0.0278264124 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293285886 - - TOTAL ENERGY -56.5370175004 - - - ENERGY CHANGE -0.0001065789 - RMS GRADIENT 0.0021595399 - MAXIMUM GRADIENT 0.0042151863 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 115 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.847839 0.129807 0.038549 -A02H2 2.586302 -0.447861 -0.359323 -A03H3 2.066710 0.206969 1.027783 -A04H4 1.964462 1.061003 -0.357130 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0151272131 - POLARIZATION ENERGY -0.0031608333 - DISPERSION ENERGY -0.0171163352 - EXCHANGE REPULSION ENERGY 0.0277333292 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293618070 - - TOTAL ENERGY -56.5370328593 - - - ENERGY CHANGE -0.0000153589 - RMS GRADIENT 0.0012563653 - MAXIMUM GRADIENT 0.0020367698 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 116 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.836904 0.144906 0.026160 -A02H2 2.550332 -0.460053 -0.369626 -A03H3 2.036326 0.197593 1.024482 -A04H4 1.994809 1.077535 -0.351604 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0151564191 - POLARIZATION ENERGY -0.0031411794 - DISPERSION ENERGY -0.0171359603 - EXCHANGE REPULSION ENERGY 0.0277432662 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293585381 - - TOTAL ENERGY -56.5370488307 - - - ENERGY CHANGE -0.0000159714 - RMS GRADIENT 0.0015276579 - MAXIMUM GRADIENT 0.0029368395 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 117 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.833060 0.144890 0.027764 -A02H2 2.542248 -0.462564 -0.372321 -A03H3 2.035229 0.198316 1.024000 -A04H4 1.991655 1.075560 -0.350859 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0151726358 - POLARIZATION ENERGY -0.0031406535 - DISPERSION ENERGY -0.0171454709 - EXCHANGE REPULSION ENERGY 0.0277771340 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293740781 - - TOTAL ENERGY -56.5370557043 - - - ENERGY CHANGE -0.0000068736 - RMS GRADIENT 0.0009310950 - MAXIMUM GRADIENT 0.0017926129 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 118 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.826481 0.145642 0.026728 -A02H2 2.531646 -0.463807 -0.376268 -A03H3 2.025779 0.195252 1.021441 -A04H4 1.994266 1.073996 -0.350073 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0152178719 - POLARIZATION ENERGY -0.0031458973 - DISPERSION ENERGY -0.0171628859 - EXCHANGE REPULSION ENERGY 0.0278466550 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293870049 - - TOTAL ENERGY -56.5370670050 - - - ENERGY CHANGE -0.0000113006 - RMS GRADIENT 0.0003458242 - MAXIMUM GRADIENT 0.0008128066 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 119 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.817048 0.147252 0.023360 -A02H2 2.517682 -0.467635 -0.380458 -A03H3 2.013424 0.190640 1.018382 -A04H4 1.998845 1.075252 -0.348547 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0152952735 - POLARIZATION ENERGY -0.0031545711 - DISPERSION ENERGY -0.0171879603 - EXCHANGE REPULSION ENERGY 0.0279469421 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293887036 - - TOTAL ENERGY -56.5370795663 - - - ENERGY CHANGE -0.0000125613 - RMS GRADIENT 0.0004355598 - MAXIMUM GRADIENT 0.0012309650 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 120 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.812302 0.149153 0.018228 -A02H2 2.512514 -0.467472 -0.383253 -A03H3 2.002094 0.187009 1.015320 -A04H4 2.007493 1.077137 -0.346691 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0153453873 - POLARIZATION ENERGY -0.0031624871 - DISPERSION ENERGY -0.0172010431 - EXCHANGE REPULSION ENERGY 0.0280014235 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293899907 - - TOTAL ENERGY -56.5370974848 - - - ENERGY CHANGE -0.0000179185 - RMS GRADIENT 0.0002706394 - MAXIMUM GRADIENT 0.0008033926 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 121 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.809884 0.152696 0.011069 -A02H2 2.511156 -0.467222 -0.384873 -A03H3 1.989921 0.182761 1.010739 -A04H4 2.018470 1.081477 -0.344167 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0153692978 - POLARIZATION ENERGY -0.0031665149 - DISPERSION ENERGY -0.0172073101 - EXCHANGE REPULSION ENERGY 0.0280208587 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293895176 - - TOTAL ENERGY -56.5371117817 - - - ENERGY CHANGE -0.0000142969 - RMS GRADIENT 0.0002114965 - MAXIMUM GRADIENT 0.0004789578 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 122 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.812262 0.152655 0.008195 -A02H2 2.517122 -0.464356 -0.384782 -A03H3 1.986869 0.181930 1.008885 -A04H4 2.021122 1.082453 -0.343896 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0153632032 - POLARIZATION ENERGY -0.0031698908 - DISPERSION ENERGY -0.0172029880 - EXCHANGE REPULSION ENERGY 0.0280093176 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293891991 - - TOTAL ENERGY -56.5371159635 - - - ENERGY CHANGE -0.0000041818 - RMS GRADIENT 0.0001636143 - MAXIMUM GRADIENT 0.0003141873 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 123 STEPS - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.818528 0.152421 0.002274 -A02H2 2.532569 -0.458231 -0.384934 -A03H3 1.981288 0.180388 1.005113 -A04H4 2.023973 1.084535 -0.344122 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0153371872 - POLARIZATION ENERGY -0.0031760392 - DISPERSION ENERGY -0.0171911072 - EXCHANGE REPULSION ENERGY 0.0279739664 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293888862 - - TOTAL ENERGY -56.5371192534 - - - ENERGY CHANGE -0.0000032899 - RMS GRADIENT 0.0002725092 - MAXIMUM GRADIENT 0.0005977136 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.819010 0.152406 0.000156 -A02H2 2.534373 -0.457177 -0.385522 -A03H3 1.977981 0.179205 1.003350 -A04H4 2.025105 1.085764 -0.344096 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0153388757 - POLARIZATION ENERGY -0.0031786764 - DISPERSION ENERGY -0.0171915325 - EXCHANGE REPULSION ENERGY 0.0279787410 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -56.5293893593 - - TOTAL ENERGY -56.5371197028 - - - ENERGY CHANGE -0.0000004494 - RMS GRADIENT 0.0001489191 - MAXIMUM GRADIENT 0.0002894465 - - - -OPTIMIZATION CONVERGED IN 124 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:42 2025 -TOTAL RUN TIME IS 4 SECONDS diff --git a/tests/torch_efp_3.out.x b/tests/torch_efp_3.out.x deleted file mode 100644 index cb2695fd..00000000 --- a/tests/torch_efp_3.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 1 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_3.out.y b/tests/torch_efp_3.out.y deleted file mode 100644 index 6af63780..00000000 --- a/tests/torch_efp_3.out.y +++ /dev/null @@ -1,3179 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:42 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 1 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717119 0.013446 -0.000001 -A02O2 0.678635 -0.063043 -0.000001 -A03H3 -1.094134 0.520396 0.883227 -A04H4 -1.094993 -0.998593 -0.000048 -A05H5 -1.094156 0.520490 -0.883163 -A06H6 1.051482 0.798141 0.100000 -A01O1 3.385297 -0.881097 -0.712522 -A02H2 3.508717 -0.111154 -0.187517 -A03H3 3.727102 -1.600315 -0.212951 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0111974555 - POLARIZATION ENERGY -0.0008904092 - DISPERSION ENERGY -0.0023411920 - EXCHANGE REPULSION ENERGY 0.0061976931 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006309743 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6797036886 - - TOTAL ENERGY -115.6661711155 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0070589947 - MAXIMUM GRADIENT 0.0218586641 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717877 0.018698 0.001026 -A02O2 0.681461 -0.084945 -0.000204 -A03H3 -1.100380 0.524274 0.890658 -A04H4 -1.097105 -1.006544 0.000119 -A05H5 -1.099597 0.524067 -0.891048 -A06H6 1.057513 0.816968 0.101336 -A01O1 3.387350 -0.874024 -0.714804 -A02H2 3.503889 -0.101186 -0.192487 -A03H3 3.726298 -1.589883 -0.208508 -A01O1 4.397242 -3.909628 -0.700363 -A02H2 4.541881 -3.145074 -0.172905 -A03H3 3.579274 -4.276283 -0.417227 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0109522772 - POLARIZATION ENERGY -0.0008582265 - DISPERSION ENERGY -0.0023266546 - EXCHANGE REPULSION ENERGY 0.0059286713 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006038137 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802122609 - - TOTAL ENERGY -115.6671200072 - - - ENERGY CHANGE -0.0009488917 - RMS GRADIENT 0.0059854849 - MAXIMUM GRADIENT 0.0172823475 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.720317 0.017792 0.001010 -A02O2 0.687128 -0.080774 0.001713 -A03H3 -1.102796 0.525897 0.893410 -A04H4 -1.098034 -1.007657 0.000275 -A05H5 -1.101464 0.525318 -0.893655 -A06H6 1.055777 0.812989 0.100347 -A01O1 3.388884 -0.869825 -0.716265 -A02H2 3.501499 -0.095455 -0.195360 -A03H3 3.725643 -1.583939 -0.206059 -A01O1 4.399180 -3.915380 -0.700581 -A02H2 4.556891 -3.154303 -0.171843 -A03H3 3.578711 -4.272785 -0.412888 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0107496653 - POLARIZATION ENERGY -0.0008380029 - DISPERSION ENERGY -0.0023107479 - EXCHANGE REPULSION ENERGY 0.0057568311 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005872723 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805658885 - - TOTAL ENERGY -115.6677954154 - - - ENERGY CHANGE -0.0006754081 - RMS GRADIENT 0.0037099212 - MAXIMUM GRADIENT 0.0088597588 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.724075 0.017384 0.001603 -A02O2 0.694770 -0.074410 0.007746 -A03H3 -1.110480 0.529948 0.900162 -A04H4 -1.100693 -1.011223 0.000865 -A05H5 -1.106914 0.528150 -0.900302 -A06H6 1.053386 0.807761 0.097723 -A01O1 3.395104 -0.854505 -0.721871 -A02H2 3.493153 -0.074695 -0.206161 -A03H3 3.722860 -1.562342 -0.197260 -A01O1 4.406311 -3.936544 -0.701377 -A02H2 4.612724 -3.190011 -0.168688 -A03H3 3.577649 -4.258991 -0.396380 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0100254431 - POLARIZATION ENERGY -0.0007621589 - DISPERSION ENERGY -0.0022498643 - EXCHANGE REPULSION ENERGY 0.0051732377 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005299466 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805100278 - - TOTAL ENERGY -115.6688533167 - - - ENERGY CHANGE -0.0010579014 - RMS GRADIENT 0.0037197237 - MAXIMUM GRADIENT 0.0112054577 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.729034 0.018485 0.002788 -A02O2 0.695666 -0.070983 0.015636 -A03H3 -1.119179 0.532865 0.904445 -A04H4 -1.103105 -1.012953 0.001769 -A05H5 -1.111892 0.529304 -0.904463 -A06H6 1.052623 0.806795 0.094544 -A01O1 3.404894 -0.833671 -0.730021 -A02H2 3.483219 -0.046981 -0.221436 -A03H3 3.717894 -1.533456 -0.185957 -A01O1 4.416064 -3.965502 -0.702425 -A02H2 4.689674 -3.243536 -0.166163 -A03H3 3.579200 -4.238598 -0.372650 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0091182966 - POLARIZATION ENERGY -0.0006687295 - DISPERSION ENERGY -0.0021637922 - EXCHANGE REPULSION ENERGY 0.0045029121 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004628666 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802255797 - - TOTAL ENERGY -115.6698997593 - - - ENERGY CHANGE -0.0010464426 - RMS GRADIENT 0.0051383390 - MAXIMUM GRADIENT 0.0169744617 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.742310 0.022099 0.008050 -A02O2 0.682219 -0.063671 0.038492 -A03H3 -1.140659 0.535805 0.905135 -A04H4 -1.108236 -1.009072 0.004842 -A05H5 -1.120239 0.527115 -0.905083 -A06H6 1.050724 0.808962 0.084564 -A01O1 3.437641 -0.776305 -0.754523 -A02H2 3.464341 0.026782 -0.266658 -A03H3 3.697339 -1.456548 -0.159963 -A01O1 4.442927 -4.044861 -0.704884 -A02H2 4.894326 -3.418377 -0.168759 -A03H3 3.604169 -4.182148 -0.303248 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0071305289 - POLARIZATION ENERGY -0.0004806682 - DISPERSION ENERGY -0.0019320583 - EXCHANGE REPULSION ENERGY 0.0032518968 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003336259 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801721853 - - TOTAL ENERGY -115.6725361120 - - - ENERGY CHANGE -0.0026363527 - RMS GRADIENT 0.0054137812 - MAXIMUM GRADIENT 0.0166621533 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.737571 0.039475 0.008577 -A02O2 0.669453 -0.062545 0.061652 -A03H3 -1.166806 0.540525 0.901285 -A04H4 -1.121796 -1.014285 0.011895 -A05H5 -1.118465 0.522521 -0.891493 -A06H6 1.031139 0.812242 0.067801 -A01O1 3.483504 -0.734881 -0.781546 -A02H2 3.476014 0.067474 -0.291807 -A03H3 3.673057 -1.419561 -0.165950 -A01O1 4.461981 -4.102426 -0.705218 -A02H2 5.015004 -3.560162 -0.172498 -A03H3 3.637124 -4.160218 -0.258064 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0058641834 - POLARIZATION ENERGY -0.0003809175 - DISPERSION ENERGY -0.0017571216 - EXCHANGE REPULSION ENERGY 0.0025922654 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002609279 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6797342933 - - TOTAL ENERGY -115.6736768114 - - - ENERGY CHANGE -0.0011406994 - RMS GRADIENT 0.0073939527 - MAXIMUM GRADIENT 0.0204859442 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.755705 0.035533 0.024069 -A02O2 0.646260 -0.061129 0.095664 -A03H3 -1.199053 0.545134 0.895620 -A04H4 -1.130423 -1.001444 0.018766 -A05H5 -1.124500 0.521074 -0.888982 -A06H6 1.021940 0.824767 0.048547 -A01O1 3.542582 -0.660186 -0.818846 -A02H2 3.480302 0.157294 -0.358929 -A03H3 3.625609 -1.328054 -0.162544 -A01O1 4.497521 -4.201434 -0.705996 -A02H2 5.206804 -3.850189 -0.198828 -A03H3 3.728070 -4.130352 -0.170678 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0044558770 - POLARIZATION ENERGY -0.0002865519 - DISPERSION ENERGY -0.0015097088 - EXCHANGE REPULSION ENERGY 0.0018592852 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0001812015 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805379161 - - TOTAL ENERGY -115.6762002160 - - - ENERGY CHANGE -0.0025234047 - RMS GRADIENT 0.0029441263 - MAXIMUM GRADIENT 0.0089250515 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.781057 0.035789 0.038925 -A02O2 0.620366 -0.052876 0.138817 -A03H3 -1.239948 0.551505 0.888421 -A04H4 -1.144162 -0.989377 0.029499 -A05H5 -1.127036 0.517089 -0.880945 -A06H6 1.003556 0.835103 0.024005 -A01O1 3.622640 -0.567489 -0.866500 -A02H2 3.506621 0.267999 -0.451561 -A03H3 3.551768 -1.213185 -0.186994 -A01O1 4.544373 -4.320289 -0.704685 -A02H2 5.363175 -4.235981 -0.250669 -A03H3 3.871088 -4.150041 -0.071142 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0030718757 - POLARIZATION ENERGY -0.0002262165 - DISPERSION ENERGY -0.0012503217 - EXCHANGE REPULSION ENERGY 0.0012279767 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0001143375 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804044631 - - TOTAL ENERGY -115.6776954865 - - - ENERGY CHANGE -0.0014952705 - RMS GRADIENT 0.0033690678 - MAXIMUM GRADIENT 0.0110460740 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.808964 0.038894 0.061067 -A02O2 0.585998 -0.035271 0.196025 -A03H3 -1.299684 0.563860 0.883531 -A04H4 -1.168971 -0.983328 0.046494 -A05H5 -1.130307 0.514438 -0.876666 -A06H6 0.972116 0.845956 -0.006219 -A01O1 3.738360 -0.438273 -0.932063 -A02H2 3.578212 0.425561 -0.597671 -A03H3 3.432618 -1.037661 -0.275610 -A01O1 4.617967 -4.482172 -0.698777 -A02H2 5.444505 -4.767341 -0.353542 -A03H3 4.076859 -4.278868 0.042535 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0013627739 - POLARIZATION ENERGY -0.0001998553 - DISPERSION ENERGY -0.0009695675 - EXCHANGE REPULSION ENERGY 0.0007051583 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000628003 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6798848293 - - TOTAL ENERGY -115.6790491201 - - - ENERGY CHANGE -0.0013536336 - RMS GRADIENT 0.0056446564 - MAXIMUM GRADIENT 0.0174766003 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.859123 0.043611 0.076240 -A02O2 0.546686 -0.001173 0.257364 -A03H3 -1.370453 0.579755 0.879593 -A04H4 -1.200109 -0.977358 0.071185 -A05H5 -1.130200 0.506336 -0.867963 -A06H6 0.929033 0.854848 -0.026496 -A01O1 3.883701 -0.273928 -1.011335 -A02H2 3.730507 0.629651 -0.802165 -A03H3 3.285466 -0.773020 -0.485316 -A01O1 4.728279 -4.690846 -0.684730 -A02H2 5.381040 -5.346114 -0.516795 -A03H3 4.265852 -4.563845 0.123792 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0000888711 - POLARIZATION ENERGY -0.0002086764 - DISPERSION ENERGY -0.0007092054 - EXCHANGE REPULSION ENERGY 0.0004311024 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000374204 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6795843468 - - TOTAL ENERGY -115.6801974178 - - - ENERGY CHANGE -0.0011482977 - RMS GRADIENT 0.0051582724 - MAXIMUM GRADIENT 0.0127352507 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.860771 0.047328 0.090177 -A02O2 0.530364 0.020444 0.263651 -A03H3 -1.385536 0.583843 0.878068 -A04H4 -1.212107 -0.985038 0.080435 -A05H5 -1.134568 0.507350 -0.880013 -A06H6 0.909882 0.850783 -0.016241 -A01O1 3.926956 -0.228651 -1.034333 -A02H2 3.786333 0.684373 -0.860298 -A03H3 3.249951 -0.693216 -0.576602 -A01O1 4.761342 -4.751716 -0.679379 -A02H2 5.345795 -5.478509 -0.561647 -A03H3 4.294969 -4.652510 0.130763 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0002413000 - POLARIZATION ENERGY -0.0002060760 - DISPERSION ENERGY -0.0006513269 - EXCHANGE REPULSION ENERGY 0.0003917664 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000336180 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6797126699 - - TOTAL ENERGY -115.6804532242 - - - ENERGY CHANGE -0.0002558064 - RMS GRADIENT 0.0045216003 - MAXIMUM GRADIENT 0.0174838608 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.858336 0.048263 0.079176 -A02O2 0.538747 0.012352 0.261530 -A03H3 -1.380914 0.584700 0.882586 -A04H4 -1.209167 -0.986323 0.078645 -A05H5 -1.135128 0.506635 -0.877575 -A06H6 0.914076 0.853405 -0.016309 -A01O1 3.913817 -0.243678 -1.027333 -A02H2 3.767381 0.666053 -0.841268 -A03H3 3.258986 -0.720642 -0.550492 -A01O1 4.750055 -4.731954 -0.681078 -A02H2 5.358241 -5.435960 -0.546323 -A03H3 4.286697 -4.622975 0.129538 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0002361441 - POLARIZATION ENERGY -0.0002087355 - DISPERSION ENERGY -0.0006705040 - EXCHANGE REPULSION ENERGY 0.0004061847 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000350705 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801231298 - - TOTAL ENERGY -115.6808673992 - - - ENERGY CHANGE -0.0004141750 - RMS GRADIENT 0.0011096481 - MAXIMUM GRADIENT 0.0026256919 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.858197 0.048637 0.075535 -A02O2 0.541908 0.011215 0.259597 -A03H3 -1.377065 0.584698 0.884235 -A04H4 -1.207860 -0.987342 0.078612 -A05H5 -1.137224 0.506210 -0.879730 -A06H6 0.914741 0.854233 -0.012477 -A01O1 3.909453 -0.247903 -1.025257 -A02H2 3.761519 0.660933 -0.836027 -A03H3 3.259031 -0.727967 -0.545502 -A01O1 4.746771 -4.726681 -0.681486 -A02H2 5.361837 -5.423795 -0.542199 -A03H3 4.284750 -4.614678 0.129481 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0002459469 - POLARIZATION ENERGY -0.0002101792 - DISPERSION ENERGY -0.0006769760 - EXCHANGE REPULSION ENERGY 0.0004127192 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000357169 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801808654 - - TOTAL ENERGY -115.6809369651 - - - ENERGY CHANGE -0.0000695659 - RMS GRADIENT 0.0009279118 - MAXIMUM GRADIENT 0.0021989800 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.859032 0.049942 0.071648 -A02O2 0.543100 0.011040 0.260642 -A03H3 -1.373503 0.585622 0.886408 -A04H4 -1.207613 -0.989101 0.080708 -A05H5 -1.143534 0.504615 -0.885833 -A06H6 0.912219 0.858139 -0.005271 -A01O1 3.911831 -0.242861 -1.027247 -A02H2 3.765099 0.667094 -0.842513 -A03H3 3.248738 -0.718487 -0.560596 -A01O1 4.750007 -4.734149 -0.680785 -A02H2 5.358411 -5.438152 -0.546996 -A03H3 4.289167 -4.624007 0.131107 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0002990356 - POLARIZATION ENERGY -0.0002129261 - DISPERSION ENERGY -0.0006735499 - EXCHANGE REPULSION ENERGY 0.0004147465 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000359688 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802331618 - - TOTAL ENERGY -115.6810398957 - - - ENERGY CHANGE -0.0001029306 - RMS GRADIENT 0.0011152531 - MAXIMUM GRADIENT 0.0024296894 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.858253 0.049610 0.066353 -A02O2 0.544534 0.011354 0.256176 -A03H3 -1.364067 0.585732 0.886848 -A04H4 -1.204978 -0.988882 0.082495 -A05H5 -1.151301 0.500345 -0.891511 -A06H6 0.910039 0.863481 0.007904 -A01O1 3.908862 -0.243071 -1.026830 -A02H2 3.760218 0.666686 -0.842649 -A03H3 3.236795 -0.718733 -0.573238 -A01O1 4.748939 -4.735599 -0.680534 -A02H2 5.359731 -5.437344 -0.545769 -A03H3 4.291253 -4.622531 0.132739 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0003551279 - POLARIZATION ENERGY -0.0002171201 - DISPERSION ENERGY -0.0006779292 - EXCHANGE REPULSION ENERGY 0.0004247233 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000369898 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802886377 - - TOTAL ENERGY -115.6811510814 - - - ENERGY CHANGE -0.0001111857 - RMS GRADIENT 0.0014422292 - MAXIMUM GRADIENT 0.0042779472 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.859781 0.053015 0.059638 -A02O2 0.544266 0.011410 0.243401 -A03H3 -1.347711 0.587667 0.883633 -A04H4 -1.201472 -0.991235 0.089400 -A05H5 -1.169709 0.486021 -0.903318 -A06H6 0.901143 0.885025 0.043732 -A01O1 3.913226 -0.228616 -1.032599 -A02H2 3.764172 0.684224 -0.864728 -A03H3 3.194707 -0.691094 -0.640782 -A01O1 4.756943 -4.760279 -0.678099 -A02H2 5.351222 -5.478471 -0.556822 -A03H3 4.306689 -4.647690 0.139379 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0005342203 - POLARIZATION ENERGY -0.0002289927 - DISPERSION ENERGY -0.0006730291 - EXCHANGE REPULSION ENERGY 0.0004402425 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000385735 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803367186 - - TOTAL ENERGY -115.6813712917 - - - ENERGY CHANGE -0.0002202103 - RMS GRADIENT 0.0021853308 - MAXIMUM GRADIENT 0.0071717972 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.856578 0.046690 0.053847 -A02O2 0.546029 0.013030 0.223056 -A03H3 -1.334927 0.591246 0.881489 -A04H4 -1.196011 -0.989407 0.093709 -A05H5 -1.181896 0.474055 -0.910312 -A06H6 0.895583 0.902056 0.077125 -A01O1 3.909095 -0.225735 -1.033301 -A02H2 3.755175 0.687900 -0.874383 -A03H3 3.165867 -0.684311 -0.685458 -A01O1 4.756763 -4.769578 -0.677031 -A02H2 5.351413 -5.487581 -0.556459 -A03H3 4.315095 -4.650259 0.144168 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0006761023 - POLARIZATION ENERGY -0.0002394034 - DISPERSION ENERGY -0.0006819670 - EXCHANGE REPULSION ENERGY 0.0004648355 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000410042 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804273219 - - TOTAL ENERGY -115.6816009633 - - - ENERGY CHANGE -0.0002296715 - RMS GRADIENT 0.0018943643 - MAXIMUM GRADIENT 0.0051081523 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.853355 0.043685 0.052765 -A02O2 0.549068 0.017991 0.196317 -A03H3 -1.327652 0.594708 0.874722 -A04H4 -1.191450 -0.989931 0.098169 -A05H5 -1.188992 0.460640 -0.910836 -A06H6 0.888188 0.917616 0.111231 -A01O1 3.905927 -0.221545 -1.034579 -A02H2 3.746863 0.693436 -0.889030 -A03H3 3.138426 -0.674907 -0.736116 -A01O1 4.757577 -4.781483 -0.675825 -A02H2 5.350031 -5.501540 -0.556698 -A03H3 4.325133 -4.654592 0.149139 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0008298940 - POLARIZATION ENERGY -0.0002492447 - DISPERSION ENERGY -0.0006913869 - EXCHANGE REPULSION ENERGY 0.0004910721 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000434832 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805794977 - - TOTAL ENERGY -115.6819024344 - - - ENERGY CHANGE -0.0003014711 - RMS GRADIENT 0.0015275578 - MAXIMUM GRADIENT 0.0036405040 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.847100 0.040483 0.049619 -A02O2 0.560237 0.022553 0.156020 -A03H3 -1.321878 0.599402 0.867472 -A04H4 -1.181868 -0.996041 0.105241 -A05H5 -1.195820 0.447471 -0.911053 -A06H6 0.880560 0.938101 0.155015 -A01O1 3.892498 -0.223634 -1.031847 -A02H2 3.723109 0.691799 -0.901601 -A03H3 3.105573 -0.676284 -0.787853 -A01O1 4.753051 -4.788262 -0.675307 -A02H2 5.353672 -5.500112 -0.548035 -A03H3 4.335589 -4.641987 0.154153 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0010816641 - POLARIZATION ENERGY -0.0002665349 - DISPERSION ENERGY -0.0007188065 - EXCHANGE REPULSION ENERGY 0.0005458287 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000487066 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806365947 - - TOTAL ENERGY -115.6822064781 - - - ENERGY CHANGE -0.0003040437 - RMS GRADIENT 0.0018964206 - MAXIMUM GRADIENT 0.0068905903 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.845863 0.040307 0.050429 -A02O2 0.562540 0.029197 0.150117 -A03H3 -1.326131 0.599741 0.864905 -A04H4 -1.179203 -0.998771 0.107640 -A05H5 -1.194100 0.446973 -0.908131 -A06H6 0.877952 0.937329 0.158335 -A01O1 3.890818 -0.221842 -1.031968 -A02H2 3.720712 0.694249 -0.907407 -A03H3 3.098783 -0.672438 -0.801059 -A01O1 4.753980 -4.793147 -0.675192 -A02H2 5.351522 -5.507483 -0.547356 -A03H3 4.339828 -4.642017 0.155056 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0011318211 - POLARIZATION ENERGY -0.0002680195 - DISPERSION ENERGY -0.0007216567 - EXCHANGE REPULSION ENERGY 0.0005546847 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000495766 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806747689 - - TOTAL ENERGY -115.6822911581 - - - ENERGY CHANGE -0.0000846800 - RMS GRADIENT 0.0005968118 - MAXIMUM GRADIENT 0.0014278252 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.843239 0.039057 0.046492 -A02O2 0.567506 0.032459 0.135386 -A03H3 -1.320298 0.600055 0.862737 -A04H4 -1.172928 -1.001380 0.110781 -A05H5 -1.198474 0.442449 -0.910078 -A06H6 0.875477 0.944357 0.176213 -A01O1 3.881721 -0.225622 -1.029175 -A02H2 3.706300 0.690189 -0.910046 -A03H3 3.085500 -0.677969 -0.816833 -A01O1 4.749925 -4.792592 -0.675356 -A02H2 5.355404 -5.498853 -0.540206 -A03H3 4.342764 -4.629566 0.156099 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0012510843 - POLARIZATION ENERGY -0.0002758306 - DISPERSION ENERGY -0.0007368375 - EXCHANGE REPULSION ENERGY 0.0005829775 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000523894 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806381768 - - TOTAL ENERGY -115.6823713412 - - - ENERGY CHANGE -0.0000801830 - RMS GRADIENT 0.0006094831 - MAXIMUM GRADIENT 0.0014916465 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.836397 0.036514 0.040165 -A02O2 0.575354 0.039694 0.111451 -A03H3 -1.309026 0.597684 0.859287 -A04H4 -1.158000 -1.006157 0.115474 -A05H5 -1.205421 0.437698 -0.914953 -A06H6 0.872980 0.953990 0.203822 -A01O1 3.859944 -0.237631 -1.021380 -A02H2 3.673348 0.676643 -0.907536 -A03H3 3.061893 -0.696790 -0.831742 -A01O1 4.739106 -4.785467 -0.676435 -A02H2 5.366058 -5.468356 -0.520649 -A03H3 4.344033 -4.593518 0.154678 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0014691262 - POLARIZATION ENERGY -0.0002912820 - DISPERSION ENERGY -0.0007713330 - EXCHANGE REPULSION ENERGY 0.0006457048 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000587240 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805424057 - - TOTAL ENERGY -115.6824871661 - - - ENERGY CHANGE -0.0001158249 - RMS GRADIENT 0.0010418036 - MAXIMUM GRADIENT 0.0036829905 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.830322 0.034060 0.029882 -A02O2 0.582844 0.049662 0.092405 -A03H3 -1.297535 0.590803 0.856964 -A04H4 -1.135880 -1.010349 0.118230 -A05H5 -1.209023 0.435529 -0.916807 -A06H6 0.873844 0.960865 0.223921 -A01O1 3.829186 -0.256708 -1.009404 -A02H2 3.630390 0.654955 -0.895276 -A03H3 3.034371 -0.725826 -0.830874 -A01O1 4.723635 -4.771346 -0.678610 -A02H2 5.381215 -5.416283 -0.490675 -A03H3 4.338885 -4.536698 0.146365 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0017175432 - POLARIZATION ENERGY -0.0003102704 - DISPERSION ENERGY -0.0008169614 - EXCHANGE REPULSION ENERGY 0.0007313048 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000676318 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804387704 - - TOTAL ENERGY -115.6826198724 - - - ENERGY CHANGE -0.0001327063 - RMS GRADIENT 0.0013519942 - MAXIMUM GRADIENT 0.0041970528 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.818888 0.031830 0.023458 -A02O2 0.592689 0.063466 0.073476 -A03H3 -1.285483 0.577646 0.854519 -A04H4 -1.103656 -1.017288 0.117574 -A05H5 -1.210630 0.438154 -0.920928 -A06H6 0.878463 0.966132 0.238398 -A01O1 3.781873 -0.288311 -0.990079 -A02H2 3.568486 0.618863 -0.866888 -A03H3 2.996475 -0.772350 -0.809718 -A01O1 4.699883 -4.745624 -0.682169 -A02H2 5.404487 -5.320213 -0.443308 -A03H3 4.317923 -4.445572 0.122660 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0020383266 - POLARIZATION ENERGY -0.0003390294 - DISPERSION ENERGY -0.0008909033 - EXCHANGE REPULSION ENERGY 0.0008804916 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000832613 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803169363 - - TOTAL ENERGY -115.6827879653 - - - ENERGY CHANGE -0.0001680929 - RMS GRADIENT 0.0010531116 - MAXIMUM GRADIENT 0.0028801791 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.801706 0.029938 0.014461 -A02O2 0.606633 0.082792 0.045741 -A03H3 -1.269808 0.562456 0.852009 -A04H4 -1.063889 -1.026969 0.112979 -A05H5 -1.212892 0.434523 -0.922960 -A06H6 0.882706 0.978495 0.262255 -A01O1 3.719822 -0.327425 -0.965501 -A02H2 3.493803 0.576233 -0.839039 -A03H3 2.939039 -0.822427 -0.795130 -A01O1 4.671441 -4.717612 -0.685390 -A02H2 5.430495 -5.184744 -0.386561 -A03H3 4.277805 -4.335305 0.077870 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0025343742 - POLARIZATION ENERGY -0.0003841434 - DISPERSION ENERGY -0.0009983530 - EXCHANGE REPULSION ENERGY 0.0011386374 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0001104396 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6800915042 - - TOTAL ENERGY -115.6829801769 - - - ENERGY CHANGE -0.0001922116 - RMS GRADIENT 0.0013558080 - MAXIMUM GRADIENT 0.0037841671 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.746222 0.014935 -0.008524 -A02O2 0.661717 0.154129 -0.029802 -A03H3 -1.224092 0.506728 0.850699 -A04H4 -0.926807 -1.054109 0.080065 -A05H5 -1.211064 0.422811 -0.924934 -A06H6 0.901918 1.020172 0.317828 -A01O1 3.497938 -0.468489 -0.877012 -A02H2 3.252710 0.427943 -0.735775 -A03H3 2.725571 -0.981995 -0.723922 -A01O1 4.585710 -4.616878 -0.686543 -A02H2 5.425108 -4.557466 -0.267549 -A03H3 4.001157 -4.075966 -0.187156 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0044760523 - POLARIZATION ENERGY -0.0006108094 - DISPERSION ENERGY -0.0014762565 - EXCHANGE REPULSION ENERGY 0.0028619212 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002915535 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6793370169 - - TOTAL ENERGY -115.6833297674 - - - ENERGY CHANGE -0.0003495906 - RMS GRADIENT 0.0025771120 - MAXIMUM GRADIENT 0.0049276777 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.741654 0.018772 -0.008624 -A02O2 0.660784 0.158986 -0.022395 -A03H3 -1.225164 0.500964 0.852751 -A04H4 -0.921669 -1.057946 0.073351 -A05H5 -1.205943 0.422594 -0.921546 -A06H6 0.903976 1.021881 0.307986 -A01O1 3.486713 -0.476848 -0.872414 -A02H2 3.255080 0.423001 -0.729963 -A03H3 2.708128 -0.979332 -0.714336 -A01O1 4.582477 -4.611821 -0.686609 -A02H2 5.419194 -4.522161 -0.267633 -A03H3 3.985658 -4.067018 -0.206326 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0045804102 - POLARIZATION ENERGY -0.0006267836 - DISPERSION ENERGY -0.0014973049 - EXCHANGE REPULSION ENERGY 0.0029858777 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003050344 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6794383702 - - TOTAL ENERGY -115.6834620256 - - - ENERGY CHANGE -0.0001322582 - RMS GRADIENT 0.0024570368 - MAXIMUM GRADIENT 0.0072336806 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.749721 0.025830 0.000028 -A02O2 0.648730 0.148916 -0.003912 -A03H3 -1.234601 0.513751 0.854120 -A04H4 -0.960536 -1.056483 0.071783 -A05H5 -1.204258 0.412277 -0.917594 -A06H6 0.892758 1.027199 0.301002 -A01O1 3.538785 -0.441593 -0.895158 -A02H2 3.350840 0.472871 -0.785132 -A03H3 2.727505 -0.897095 -0.760926 -A01O1 4.602827 -4.649156 -0.687760 -A02H2 5.449052 -4.709211 -0.282828 -A03H3 4.084475 -4.090588 -0.137316 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0045295565 - POLARIZATION ENERGY -0.0005972215 - DISPERSION ENERGY -0.0013652732 - EXCHANGE REPULSION ENERGY 0.0025127929 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002561984 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6797052693 - - TOTAL ENERGY -115.6839407261 - - - ENERGY CHANGE -0.0004787005 - RMS GRADIENT 0.0032467150 - MAXIMUM GRADIENT 0.0115231960 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.748480 0.019582 0.014473 -A02O2 0.646847 0.153369 0.030844 -A03H3 -1.244674 0.507840 0.864164 -A04H4 -0.972470 -1.051125 0.043729 -A05H5 -1.189974 0.403799 -0.909727 -A06H6 0.891335 1.044388 0.267752 -A01O1 3.540303 -0.442418 -0.897113 -A02H2 3.441580 0.488202 -0.808370 -A03H3 2.685841 -0.813074 -0.769895 -A01O1 4.607080 -4.661187 -0.689062 -A02H2 5.455725 -4.736036 -0.291728 -A03H3 4.112047 -4.072782 -0.148325 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0050212972 - POLARIZATION ENERGY -0.0006555872 - DISPERSION ENERGY -0.0013410358 - EXCHANGE REPULSION ENERGY 0.0026467662 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002712675 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6799594148 - - TOTAL ENERGY -115.6846018364 - - - ENERGY CHANGE -0.0006611102 - RMS GRADIENT 0.0030906495 - MAXIMUM GRADIENT 0.0089162498 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.712969 0.012606 0.018332 -A02O2 0.684773 0.204497 0.044186 -A03H3 -1.226289 0.452879 0.879804 -A04H4 -0.899458 -1.071356 -0.023962 -A05H5 -1.163120 0.382205 -0.898569 -A06H6 0.896833 1.112657 0.249061 -A01O1 3.389242 -0.543093 -0.840053 -A02H2 3.468948 0.391951 -0.785161 -A03H3 2.474331 -0.737259 -0.745645 -A01O1 4.565111 -4.609073 -0.682656 -A02H2 5.383792 -4.294331 -0.344464 -A03H3 3.907791 -4.002753 -0.392861 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0081692728 - POLARIZATION ENERGY -0.0011560621 - DISPERSION ENERGY -0.0016870097 - EXCHANGE REPULSION ENERGY 0.0054605035 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005719041 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6794683157 - - TOTAL ENERGY -115.6855920610 - - - ENERGY CHANGE -0.0009902247 - RMS GRADIENT 0.0041442507 - MAXIMUM GRADIENT 0.0097432937 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.707347 0.008248 0.023478 -A02O2 0.685225 0.199287 0.084433 -A03H3 -1.235764 0.435147 0.892682 -A04H4 -0.894101 -1.071955 -0.044413 -A05H5 -1.148157 0.391066 -0.897095 -A06H6 0.896516 1.136390 0.207010 -A01O1 3.372156 -0.562460 -0.833406 -A02H2 3.553606 0.358530 -0.783138 -A03H3 2.442815 -0.655843 -0.727201 -A01O1 4.561772 -4.602102 -0.682647 -A02H2 5.374364 -4.242042 -0.376499 -A03H3 3.891540 -3.990182 -0.437663 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0089761656 - POLARIZATION ENERGY -0.0013372840 - DISPERSION ENERGY -0.0017096120 - EXCHANGE REPULSION ENERGY 0.0061510243 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006477902 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6796164733 - - TOTAL ENERGY -115.6861363009 - - - ENERGY CHANGE -0.0005442399 - RMS GRADIENT 0.0036258175 - MAXIMUM GRADIENT 0.0094116461 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.704467 0.001823 0.021837 -A02O2 0.691953 0.189876 0.126574 -A03H3 -1.243667 0.404377 0.902938 -A04H4 -0.866536 -1.072717 -0.053373 -A05H5 -1.132346 0.423707 -0.901220 -A06H6 0.900462 1.150090 0.153775 -A01O1 3.336812 -0.604998 -0.815948 -A02H2 3.593839 0.296854 -0.750575 -A03H3 2.412425 -0.630222 -0.646989 -A01O1 4.549217 -4.565227 -0.681814 -A02H2 5.320254 -4.090130 -0.429900 -A03H3 3.819875 -3.997837 -0.509179 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0099889416 - POLARIZATION ENERGY -0.0015692686 - DISPERSION ENERGY -0.0017898342 - EXCHANGE REPULSION ENERGY 0.0071945429 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007628031 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6799115376 - - TOTAL ENERGY -115.6868278422 - - - ENERGY CHANGE -0.0006915413 - RMS GRADIENT 0.0053208908 - MAXIMUM GRADIENT 0.0175924320 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693568 -0.000888 0.010441 -A02O2 0.702441 0.205171 0.109039 -A03H3 -1.232211 0.384901 0.896640 -A04H4 -0.831778 -1.079480 -0.043509 -A05H5 -1.133689 0.439382 -0.906323 -A06H6 0.897141 1.148719 0.167222 -A01O1 3.296208 -0.645185 -0.797649 -A02H2 3.552854 0.255959 -0.721835 -A03H3 2.375489 -0.675356 -0.610459 -A01O1 4.534155 -4.527513 -0.677946 -A02H2 5.238175 -3.934820 -0.486253 -A03H3 3.738616 -4.039455 -0.565730 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0107605796 - POLARIZATION ENERGY -0.0017251959 - DISPERSION ENERGY -0.0019169673 - EXCHANGE REPULSION ENERGY 0.0083293671 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008842703 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804771678 - - TOTAL ENERGY -115.6874348137 - - - ENERGY CHANGE -0.0006069715 - RMS GRADIENT 0.0027574619 - MAXIMUM GRADIENT 0.0067089651 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.709411 0.004293 0.013727 -A02O2 0.695013 0.197847 0.134437 -A03H3 -1.242093 0.379798 0.889205 -A04H4 -0.853092 -1.076773 -0.029337 -A05H5 -1.127892 0.456795 -0.904384 -A06H6 0.877903 1.143258 0.149266 -A01O1 3.344564 -0.634479 -0.815996 -A02H2 3.664610 0.247011 -0.751026 -A03H3 2.425656 -0.598018 -0.621180 -A01O1 4.543677 -4.547509 -0.681924 -A02H2 5.306181 -4.041941 -0.465910 -A03H3 3.803683 -3.985776 -0.538608 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0104202101 - POLARIZATION ENERGY -0.0016185897 - DISPERSION ENERGY -0.0017586269 - EXCHANGE REPULSION ENERGY 0.0069901730 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007383009 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805039549 - - TOTAL ENERGY -115.6880495096 - - - ENERGY CHANGE -0.0006146959 - RMS GRADIENT 0.0027008092 - MAXIMUM GRADIENT 0.0076264560 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.690499 0.001003 0.011867 -A02O2 0.699863 0.223144 0.164910 -A03H3 -1.249044 0.338876 0.893273 -A04H4 -0.819794 -1.084757 -0.052752 -A05H5 -1.102247 0.470417 -0.891069 -A06H6 0.864850 1.173361 0.115557 -A01O1 3.295568 -0.697507 -0.795709 -A02H2 3.756857 0.120201 -0.748383 -A03H3 2.398650 -0.508472 -0.587193 -A01O1 4.528113 -4.508916 -0.677639 -A02H2 5.223489 -3.881473 -0.597372 -A03H3 3.725217 -4.021879 -0.634886 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0114348126 - POLARIZATION ENERGY -0.0019056206 - DISPERSION ENERGY -0.0018468761 - EXCHANGE REPULSION ENERGY 0.0081106608 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008639873 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804913739 - - TOTAL ENERGY -115.6884320097 - - - ENERGY CHANGE -0.0003825001 - RMS GRADIENT 0.0023317542 - MAXIMUM GRADIENT 0.0062685449 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.680713 -0.004686 0.019246 -A02O2 0.692036 0.240857 0.168872 -A03H3 -1.261335 0.321619 0.886786 -A04H4 -0.802636 -1.084353 -0.060861 -A05H5 -1.090841 0.479509 -0.881067 -A06H6 0.853620 1.186820 0.110536 -A01O1 3.296226 -0.741058 -0.793319 -A02H2 3.801264 0.050560 -0.749156 -A03H3 2.415216 -0.506699 -0.564033 -A01O1 4.519639 -4.484244 -0.676589 -A02H2 5.189030 -3.824309 -0.667829 -A03H3 3.697612 -4.028253 -0.672282 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0114079905 - POLARIZATION ENERGY -0.0018602000 - DISPERSION ENERGY -0.0018214958 - EXCHANGE REPULSION ENERGY 0.0075698945 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008043951 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803859041 - - TOTAL ENERGY -115.6887100909 - - - ENERGY CHANGE -0.0002780812 - RMS GRADIENT 0.0024274855 - MAXIMUM GRADIENT 0.0058524496 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.679255 -0.007351 0.020098 -A02O2 0.692279 0.255268 0.174652 -A03H3 -1.274763 0.312888 0.886460 -A04H4 -0.790297 -1.085111 -0.069601 -A05H5 -1.085201 0.481983 -0.873076 -A06H6 0.844067 1.199215 0.109048 -A01O1 3.305542 -0.777620 -0.794546 -A02H2 3.831117 0.000552 -0.751021 -A03H3 2.435039 -0.523919 -0.546481 -A01O1 4.513172 -4.464854 -0.676202 -A02H2 5.168808 -3.792550 -0.718910 -A03H3 3.681938 -4.026310 -0.696273 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0113864222 - POLARIZATION ENERGY -0.0017888945 - DISPERSION ENERGY -0.0017843881 - EXCHANGE REPULSION ENERGY 0.0068746029 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007290294 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6803221172 - - TOTAL ENERGY -115.6891362484 - - - ENERGY CHANGE -0.0004261575 - RMS GRADIENT 0.0023623164 - MAXIMUM GRADIENT 0.0052998078 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.671325 -0.005431 0.030509 -A02O2 0.695576 0.291884 0.196065 -A03H3 -1.307260 0.283462 0.885400 -A04H4 -0.744891 -1.094494 -0.100347 -A05H5 -1.076572 0.489974 -0.860653 -A06H6 0.821582 1.240880 0.102038 -A01O1 3.321106 -0.896777 -0.792392 -A02H2 3.883422 -0.144854 -0.746717 -A03H3 2.481662 -0.619992 -0.472396 -A01O1 4.489588 -4.391429 -0.674819 -A02H2 5.075942 -3.688522 -0.888792 -A03H3 3.619456 -4.045547 -0.757950 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0112551173 - POLARIZATION ENERGY -0.0015946432 - DISPERSION ENERGY -0.0017366559 - EXCHANGE REPULSION ENERGY 0.0053729277 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005626695 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6800289032 - - TOTAL ENERGY -115.6898050614 - - - ENERGY CHANGE -0.0006688129 - RMS GRADIENT 0.0022890690 - MAXIMUM GRADIENT 0.0059661123 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.686473 -0.004554 0.018853 -A02O2 0.681133 0.297858 0.208146 -A03H3 -1.313725 0.297254 0.881464 -A04H4 -0.753164 -1.076248 -0.093646 -A05H5 -1.099742 0.477863 -0.862950 -A06H6 0.804631 1.243951 0.126537 -A01O1 3.404674 -0.932943 -0.820517 -A02H2 3.898538 -0.135855 -0.754006 -A03H3 2.554974 -0.749078 -0.462917 -A01O1 4.488415 -4.384636 -0.678667 -A02H2 5.148192 -3.735003 -0.840982 -A03H3 3.660306 -3.946243 -0.754304 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0105153794 - POLARIZATION ENERGY -0.0012727205 - DISPERSION ENERGY -0.0015738963 - EXCHANGE REPULSION ENERGY 0.0035872211 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003690710 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801211052 - - TOTAL ENERGY -115.6902649515 - - - ENERGY CHANGE -0.0004598901 - RMS GRADIENT 0.0039841173 - MAXIMUM GRADIENT 0.0113092710 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.685457 0.001070 0.022369 -A02O2 0.682507 0.299651 0.203574 -A03H3 -1.307997 0.297223 0.880622 -A04H4 -0.752093 -1.081820 -0.094063 -A05H5 -1.105135 0.474539 -0.869786 -A06H6 0.803510 1.247628 0.135795 -A01O1 3.404035 -0.938376 -0.820585 -A02H2 3.893534 -0.138739 -0.752431 -A03H3 2.551044 -0.757932 -0.469129 -A01O1 4.486843 -4.381279 -0.678294 -A02H2 5.146228 -3.731706 -0.842431 -A03H3 3.658475 -3.943552 -0.754957 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0105527712 - POLARIZATION ENERGY -0.0012774258 - DISPERSION ENERGY -0.0015807124 - EXCHANGE REPULSION ENERGY 0.0036018298 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003700145 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804343064 - - TOTAL ENERGY -115.6906134005 - - - ENERGY CHANGE -0.0003484491 - RMS GRADIENT 0.0015963902 - MAXIMUM GRADIENT 0.0045805927 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.683496 0.003315 0.021760 -A02O2 0.683407 0.305793 0.207670 -A03H3 -1.302276 0.290220 0.881112 -A04H4 -0.745089 -1.083744 -0.096960 -A05H5 -1.109299 0.472515 -0.876323 -A06H6 0.797779 1.259316 0.141986 -A01O1 3.403338 -0.962240 -0.819819 -A02H2 3.906133 -0.170738 -0.753515 -A03H3 2.554615 -0.767738 -0.465541 -A01O1 4.481621 -4.366238 -0.677720 -A02H2 5.132763 -3.715823 -0.869157 -A03H3 3.647990 -3.940688 -0.765125 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0105842392 - POLARIZATION ENERGY -0.0012744713 - DISPERSION ENERGY -0.0015898380 - EXCHANGE REPULSION ENERGY 0.0035301934 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003615663 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805043640 - - TOTAL ENERGY -115.6907842854 - - - ENERGY CHANGE -0.0001708849 - RMS GRADIENT 0.0010673955 - MAXIMUM GRADIENT 0.0024767892 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.681549 0.004317 0.019597 -A02O2 0.683575 0.312432 0.206084 -A03H3 -1.295588 0.286570 0.882445 -A04H4 -0.739448 -1.083915 -0.099103 -A05H5 -1.113541 0.467230 -0.882143 -A06H6 0.794767 1.267472 0.152166 -A01O1 3.401379 -0.982286 -0.818982 -A02H2 3.907309 -0.192849 -0.751912 -A03H3 2.553355 -0.784694 -0.464740 -A01O1 4.476697 -4.352509 -0.677141 -A02H2 5.122113 -3.701368 -0.884814 -A03H3 3.639490 -3.935387 -0.770780 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0106037732 - POLARIZATION ENERGY -0.0012704474 - DISPERSION ENERGY -0.0016028460 - EXCHANGE REPULSION ENERGY 0.0034838232 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003562001 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805283833 - - TOTAL ENERGY -115.6908778269 - - - ENERGY CHANGE -0.0000935415 - RMS GRADIENT 0.0013277121 - MAXIMUM GRADIENT 0.0031177700 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.679327 0.003944 0.015012 -A02O2 0.684361 0.320964 0.190641 -A03H3 -1.282641 0.281478 0.884334 -A04H4 -0.729541 -1.081672 -0.099930 -A05H5 -1.117924 0.454225 -0.891664 -A06H6 0.788241 1.286636 0.180218 -A01O1 3.396043 -1.022579 -0.818076 -A02H2 3.914021 -0.240927 -0.751793 -A03H3 2.548953 -0.809640 -0.470556 -A01O1 4.466216 -4.323780 -0.675989 -A02H2 5.113083 -3.678830 -0.897970 -A03H3 3.630009 -3.906330 -0.776830 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0107955951 - POLARIZATION ENERGY -0.0012966901 - DISPERSION ENERGY -0.0016426178 - EXCHANGE REPULSION ENERGY 0.0035064465 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003572811 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805212383 - - TOTAL ENERGY -115.6911069758 - - - ENERGY CHANGE -0.0002291489 - RMS GRADIENT 0.0025656427 - MAXIMUM GRADIENT 0.0080032952 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 44 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.676600 0.004632 0.009860 -A02O2 0.687947 0.333272 0.174006 -A03H3 -1.271627 0.278116 0.886929 -A04H4 -0.721330 -1.081577 -0.099854 -A05H5 -1.121660 0.442316 -0.900275 -A06H6 0.781320 1.297927 0.207160 -A01O1 3.389480 -1.058725 -0.817200 -A02H2 3.921287 -0.286254 -0.752815 -A03H3 2.543781 -0.827494 -0.478084 -A01O1 4.456456 -4.297181 -0.674929 -A02H2 5.109699 -3.660692 -0.902590 -A03H3 3.624408 -3.872618 -0.780368 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0110286298 - POLARIZATION ENERGY -0.0013342199 - DISPERSION ENERGY -0.0016865547 - EXCHANGE REPULSION ENERGY 0.0035789301 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003641610 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805476386 - - TOTAL ENERGY -115.6913822738 - - - ENERGY CHANGE -0.0002752980 - RMS GRADIENT 0.0022216304 - MAXIMUM GRADIENT 0.0064360544 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 45 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.657596 0.003979 -0.004213 -A02O2 0.690123 0.353335 0.120199 -A03H3 -1.250098 0.283748 0.888481 -A04H4 -0.707774 -1.082299 -0.091245 -A05H5 -1.131733 0.415362 -0.913168 -A06H6 0.760473 1.315654 0.278680 -A01O1 3.376982 -1.134160 -0.820264 -A02H2 3.952265 -0.392670 -0.766272 -A03H3 2.536433 -0.840163 -0.519069 -A01O1 4.434735 -4.240146 -0.672943 -A02H2 5.150921 -3.659239 -0.855422 -A03H3 3.649713 -3.732638 -0.772195 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0119300284 - POLARIZATION ENERGY -0.0015137895 - DISPERSION ENERGY -0.0018060944 - EXCHANGE REPULSION ENERGY 0.0040327943 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004122653 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801669578 - - TOTAL ENERGY -115.6917963413 - - - ENERGY CHANGE -0.0004140674 - RMS GRADIENT 0.0050244135 - MAXIMUM GRADIENT 0.0137678746 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 46 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.659186 0.001197 -0.006088 -A02O2 0.698759 0.365783 0.101017 -A03H3 -1.245339 0.287276 0.883577 -A04H4 -0.702810 -1.083536 -0.085938 -A05H5 -1.130546 0.410358 -0.911656 -A06H6 0.750347 1.310866 0.298422 -A01O1 3.370305 -1.158433 -0.822137 -A02H2 3.977339 -0.442103 -0.776794 -A03H3 2.540295 -0.821092 -0.537603 -A01O1 4.427074 -4.219734 -0.672596 -A02H2 5.181637 -3.679571 -0.822703 -A03H3 3.677679 -3.659355 -0.762361 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0125463896 - POLARIZATION ENERGY -0.0016483980 - DISPERSION ENERGY -0.0018546840 - EXCHANGE REPULSION ENERGY 0.0043574933 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004471240 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804855634 - - TOTAL ENERGY -115.6926246657 - - - ENERGY CHANGE -0.0008283244 - RMS GRADIENT 0.0018560980 - MAXIMUM GRADIENT 0.0036082149 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 47 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.654092 -0.000412 -0.013058 -A02O2 0.706541 0.383715 0.061180 -A03H3 -1.234480 0.297650 0.874888 -A04H4 -0.692809 -1.086887 -0.074577 -A05H5 -1.135301 0.396957 -0.911475 -A06H6 0.729842 1.308523 0.346061 -A01O1 3.364761 -1.210168 -0.828747 -A02H2 4.019456 -0.536415 -0.795473 -A03H3 2.554171 -0.804847 -0.579081 -A01O1 4.411306 -4.177230 -0.672278 -A02H2 5.238875 -3.739453 -0.756870 -A03H3 3.751215 -3.510794 -0.734055 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0138003580 - POLARIZATION ENERGY -0.0019673461 - DISPERSION ENERGY -0.0019594088 - EXCHANGE REPULSION ENERGY 0.0052731214 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005452337 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6801989618 - - TOTAL ENERGY -115.6931981870 - - - ENERGY CHANGE -0.0005735212 - RMS GRADIENT 0.0020293027 - MAXIMUM GRADIENT 0.0039463270 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 48 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.652680 -0.001223 -0.012939 -A02O2 0.704213 0.385646 0.061825 -A03H3 -1.236485 0.300442 0.872575 -A04H4 -0.690786 -1.088749 -0.072646 -A05H5 -1.135503 0.399751 -0.909379 -A06H6 0.729902 1.301771 0.344193 -A01O1 3.363775 -1.210206 -0.829977 -A02H2 4.025085 -0.542845 -0.798766 -A03H3 2.556831 -0.795650 -0.583686 -A01O1 4.410505 -4.175212 -0.672591 -A02H2 5.253747 -3.765740 -0.742946 -A03H3 3.775021 -3.484607 -0.726443 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0139130529 - POLARIZATION ENERGY -0.0020107227 - DISPERSION ENERGY -0.0019605382 - EXCHANGE REPULSION ENERGY 0.0053783712 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005562057 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802300896 - - TOTAL ENERGY -115.6932922380 - - - ENERGY CHANGE -0.0000940511 - RMS GRADIENT 0.0020096816 - MAXIMUM GRADIENT 0.0053709866 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 49 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.651478 -0.001395 -0.013821 -A02O2 0.702619 0.391088 0.056087 -A03H3 -1.232612 0.301953 0.869084 -A04H4 -0.681885 -1.091609 -0.070907 -A05H5 -1.139191 0.397985 -0.911308 -A06H6 0.728137 1.301626 0.354712 -A01O1 3.358765 -1.227847 -0.830911 -A02H2 4.030038 -0.570410 -0.801868 -A03H3 2.556983 -0.798915 -0.592504 -A01O1 4.404431 -4.159227 -0.672414 -A02H2 5.268760 -3.794098 -0.729795 -A03H3 3.806944 -3.435031 -0.719567 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0143028629 - POLARIZATION ENERGY -0.0021378470 - DISPERSION ENERGY -0.0020008973 - EXCHANGE REPULSION ENERGY 0.0058297925 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006044926 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802241607 - - TOTAL ENERGY -115.6934404680 - - - ENERGY CHANGE -0.0001482300 - RMS GRADIENT 0.0017073682 - MAXIMUM GRADIENT 0.0054194902 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 50 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.655037 -0.000763 -0.018963 -A02O2 0.700540 0.388883 0.067030 -A03H3 -1.232944 0.302046 0.866651 -A04H4 -0.662940 -1.097019 -0.072727 -A05H5 -1.146672 0.401534 -0.911892 -A06H6 0.737396 1.301784 0.351746 -A01O1 3.346130 -1.238021 -0.829829 -A02H2 4.010961 -0.574125 -0.799548 -A03H3 2.539811 -0.816879 -0.592838 -A01O1 4.397653 -4.144325 -0.672228 -A02H2 5.290816 -3.855054 -0.719743 -A03H3 3.865614 -3.370571 -0.715966 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147611934 - POLARIZATION ENERGY -0.0023010637 - DISPERSION ENERGY -0.0020414647 - EXCHANGE REPULSION ENERGY 0.0063802634 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006637827 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802992252 - - TOTAL ENERGY -115.6936864662 - - - ENERGY CHANGE -0.0002459982 - RMS GRADIENT 0.0021214625 - MAXIMUM GRADIENT 0.0062269713 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 51 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.655047 -0.005546 -0.009020 -A02O2 0.701815 0.376350 0.088575 -A03H3 -1.238888 0.295511 0.863632 -A04H4 -0.648877 -1.094016 -0.081462 -A05H5 -1.153669 0.410364 -0.916525 -A06H6 0.754325 1.304212 0.331610 -A01O1 3.329365 -1.227394 -0.825446 -A02H2 3.959368 -0.530733 -0.787578 -A03H3 2.503668 -0.851963 -0.578564 -A01O1 4.394627 -4.143259 -0.671832 -A02H2 5.303377 -3.908481 -0.724049 -A03H3 3.909695 -3.339631 -0.723777 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0149474335 - POLARIZATION ENERGY -0.0023624526 - DISPERSION ENERGY -0.0020555329 - EXCHANGE REPULSION ENERGY 0.0065204217 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006806070 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6802200531 - - TOTAL ENERGY -115.6937456573 - - - ENERGY CHANGE -0.0000591911 - RMS GRADIENT 0.0031597380 - MAXIMUM GRADIENT 0.0105643249 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 52 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.656503 -0.002319 -0.012459 -A02O2 0.702569 0.370136 0.093924 -A03H3 -1.242918 0.294896 0.865762 -A04H4 -0.654070 -1.093891 -0.082542 -A05H5 -1.149315 0.410853 -0.910843 -A06H6 0.756698 1.303830 0.322619 -A01O1 3.330838 -1.214198 -0.825064 -A02H2 3.951536 -0.509335 -0.785352 -A03H3 2.500866 -0.851152 -0.574028 -A01O1 4.397858 -4.153134 -0.672036 -A02H2 5.303489 -3.907013 -0.726179 -A03H3 3.902733 -3.355813 -0.725002 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0147926832 - POLARIZATION ENERGY -0.0023022661 - DISPERSION ENERGY -0.0020318057 - EXCHANGE REPULSION ENERGY 0.0062731028 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006537162 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804337010 - - TOTAL ENERGY -115.6939410694 - - - ENERGY CHANGE -0.0001954121 - RMS GRADIENT 0.0012671219 - MAXIMUM GRADIENT 0.0035960863 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 53 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.655030 -0.002313 -0.013399 -A02O2 0.704750 0.367102 0.094710 -A03H3 -1.245915 0.294066 0.865848 -A04H4 -0.656922 -1.092135 -0.083291 -A05H5 -1.145353 0.410201 -0.906629 -A06H6 0.757656 1.302677 0.318452 -A01O1 3.327660 -1.209393 -0.824949 -A02H2 3.942524 -0.499484 -0.784384 -A03H3 2.494487 -0.853235 -0.574652 -A01O1 4.397304 -4.153381 -0.672131 -A02H2 5.309196 -3.929885 -0.718779 -A03H3 3.922936 -3.343181 -0.719304 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0148475131 - POLARIZATION ENERGY -0.0023278873 - DISPERSION ENERGY -0.0020350639 - EXCHANGE REPULSION ENERGY 0.0063180507 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006583783 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6804841085 - - TOTAL ENERGY -115.6940349004 - - - ENERGY CHANGE -0.0000938310 - RMS GRADIENT 0.0009711723 - MAXIMUM GRADIENT 0.0023530249 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 54 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.652987 -0.000988 -0.009882 -A02O2 0.707654 0.360123 0.103356 -A03H3 -1.250981 0.288418 0.866451 -A04H4 -0.661950 -1.090402 -0.087973 -A05H5 -1.137664 0.411632 -0.902249 -A06H6 0.763673 1.302245 0.303030 -A01O1 3.319638 -1.195722 -0.822712 -A02H2 3.913157 -0.468134 -0.777710 -A03H3 2.476893 -0.866690 -0.567381 -A01O1 4.396888 -4.157262 -0.672106 -A02H2 5.314733 -3.959098 -0.716457 -A03H3 3.945311 -3.334103 -0.718597 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0148324175 - POLARIZATION ENERGY -0.0023278275 - DISPERSION ENERGY -0.0020348387 - EXCHANGE REPULSION ENERGY 0.0062885385 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006554166 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805459485 - - TOTAL ENERGY -115.6941079103 - - - ENERGY CHANGE -0.0000730100 - RMS GRADIENT 0.0012086387 - MAXIMUM GRADIENT 0.0031900088 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 55 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.648730 -0.006230 -0.008439 -A02O2 0.712732 0.361207 0.110114 -A03H3 -1.250946 0.279012 0.870526 -A04H4 -0.666296 -1.088968 -0.093973 -A05H5 -1.125265 0.411327 -0.902093 -A06H6 0.769256 1.304466 0.291387 -A01O1 3.302729 -1.195808 -0.818901 -A02H2 3.871533 -0.449099 -0.768268 -A03H3 2.449550 -0.897262 -0.560771 -A01O1 4.389030 -4.144510 -0.671608 -A02H2 5.318139 -4.006936 -0.710410 -A03H3 3.992808 -3.293208 -0.715957 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150055769 - POLARIZATION ENERGY -0.0024102909 - DISPERSION ENERGY -0.0020764056 - EXCHANGE REPULSION ENERGY 0.0065750202 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006880228 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805863008 - - TOTAL ENERGY -115.6941915769 - - - ENERGY CHANGE -0.0000836665 - RMS GRADIENT 0.0015620762 - MAXIMUM GRADIENT 0.0041464271 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 56 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.646931 -0.004435 -0.005578 -A02O2 0.713139 0.360230 0.115227 -A03H3 -1.248868 0.273760 0.871798 -A04H4 -0.667105 -1.091832 -0.097285 -A05H5 -1.120914 0.412602 -0.904127 -A06H6 0.771512 1.306630 0.284895 -A01O1 3.296302 -1.195389 -0.816535 -A02H2 3.853292 -0.440051 -0.762670 -A03H3 2.439188 -0.912095 -0.554286 -A01O1 4.385901 -4.140460 -0.671257 -A02H2 5.315775 -4.009486 -0.714326 -A03H3 3.995276 -3.286867 -0.720928 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150352315 - POLARIZATION ENERGY -0.0024207449 - DISPERSION ENERGY -0.0020913666 - EXCHANGE REPULSION ENERGY 0.0066539241 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006971436 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806477485 - - TOTAL ENERGY -115.6942383109 - - - ENERGY CHANGE -0.0000467341 - RMS GRADIENT 0.0005579904 - MAXIMUM GRADIENT 0.0011994540 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 57 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.646159 -0.004889 -0.005249 -A02O2 0.712913 0.361699 0.116717 -A03H3 -1.245172 0.271370 0.872835 -A04H4 -0.666697 -1.093929 -0.098186 -A05H5 -1.118646 0.413558 -0.906484 -A06H6 0.770655 1.308059 0.283931 -A01O1 3.293494 -1.199285 -0.815209 -A02H2 3.848665 -0.442683 -0.760314 -A03H3 2.436091 -0.918822 -0.550871 -A01O1 4.383045 -4.135498 -0.670953 -A02H2 5.312147 -4.000412 -0.717808 -A03H3 3.988227 -3.284082 -0.724663 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0150985798 - POLARIZATION ENERGY -0.0024373809 - DISPERSION ENERGY -0.0021047077 - EXCHANGE REPULSION ENERGY 0.0067468632 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007077821 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806568598 - - TOTAL ENERGY -115.6942584471 - - - ENERGY CHANGE -0.0000201362 - RMS GRADIENT 0.0006181012 - MAXIMUM GRADIENT 0.0016249206 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 58 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.644500 -0.006629 -0.005717 -A02O2 0.713319 0.360920 0.120216 -A03H3 -1.240823 0.268085 0.873885 -A04H4 -0.664940 -1.096038 -0.099568 -A05H5 -1.114710 0.415987 -0.908109 -A06H6 0.769445 1.309978 0.280293 -A01O1 3.287755 -1.203784 -0.812994 -A02H2 3.840052 -0.445196 -0.756540 -A03H3 2.430003 -0.927861 -0.545035 -A01O1 4.378051 -4.127237 -0.670469 -A02H2 5.307089 -3.992983 -0.720857 -A03H3 3.983559 -3.275938 -0.728267 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0152133790 - POLARIZATION ENERGY -0.0024752855 - DISPERSION ENERGY -0.0021294074 - EXCHANGE REPULSION ENERGY 0.0069268451 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007283877 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806638796 - - TOTAL ENERGY -115.6942834941 - - - ENERGY CHANGE -0.0000250470 - RMS GRADIENT 0.0007909129 - MAXIMUM GRADIENT 0.0022412719 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 59 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.641012 -0.009144 -0.006857 -A02O2 0.716632 0.359734 0.128201 -A03H3 -1.232754 0.262086 0.874540 -A04H4 -0.662204 -1.100510 -0.102072 -A05H5 -1.104814 0.421912 -0.907920 -A06H6 0.764138 1.308445 0.269427 -A01O1 3.276937 -1.209986 -0.808333 -A02H2 3.828395 -0.450965 -0.749544 -A03H3 2.420899 -0.937958 -0.531070 -A01O1 4.367358 -4.111368 -0.669357 -A02H2 5.294332 -3.965987 -0.726444 -A03H3 3.961837 -3.265741 -0.733718 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0154628219 - POLARIZATION ENERGY -0.0025508828 - DISPERSION ENERGY -0.0021790897 - EXCHANGE REPULSION ENERGY 0.0072966589 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007710139 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806579397 - - TOTAL ENERGY -115.6943250892 - - - ENERGY CHANGE -0.0000415951 - RMS GRADIENT 0.0012364404 - MAXIMUM GRADIENT 0.0035285922 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 60 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.636646 -0.012193 -0.006812 -A02O2 0.719036 0.354056 0.133918 -A03H3 -1.231580 0.258676 0.874891 -A04H4 -0.660466 -1.101079 -0.104574 -A05H5 -1.098531 0.425900 -0.905878 -A06H6 0.762838 1.308732 0.259772 -A01O1 3.268932 -1.209977 -0.805313 -A02H2 3.819356 -0.450323 -0.745043 -A03H3 2.414034 -0.941235 -0.521408 -A01O1 4.360800 -4.102826 -0.668621 -A02H2 5.287429 -3.955993 -0.727565 -A03H3 3.953697 -3.258106 -0.734865 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156135383 - POLARIZATION ENERGY -0.0026034122 - DISPERSION ENERGY -0.0022114881 - EXCHANGE REPULSION ENERGY 0.0075368384 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0007988263 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806757621 - - TOTAL ENERGY -115.6943661886 - - - ENERGY CHANGE -0.0000410994 - RMS GRADIENT 0.0007057812 - MAXIMUM GRADIENT 0.0018141876 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 61 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.635056 -0.013395 -0.006654 -A02O2 0.721117 0.351068 0.135461 -A03H3 -1.233520 0.258592 0.873932 -A04H4 -0.659503 -1.100424 -0.105573 -A05H5 -1.096398 0.426991 -0.902607 -A06H6 0.762542 1.306771 0.255277 -A01O1 3.266646 -1.207950 -0.804499 -A02H2 3.822041 -0.451865 -0.744950 -A03H3 2.414345 -0.934193 -0.517592 -A01O1 4.358381 -4.100598 -0.668255 -A02H2 5.284377 -3.949342 -0.725938 -A03H3 3.947451 -3.257588 -0.732640 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0156830285 - POLARIZATION ENERGY -0.0026268147 - DISPERSION ENERGY -0.0022219523 - EXCHANGE REPULSION ENERGY 0.0076247656 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008090132 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806852259 - - TOTAL ENERGY -115.6944012690 - - - ENERGY CHANGE -0.0000350804 - RMS GRADIENT 0.0005601225 - MAXIMUM GRADIENT 0.0012877567 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 62 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.633176 -0.014875 -0.005670 -A02O2 0.723657 0.348613 0.137492 -A03H3 -1.235665 0.257428 0.872843 -A04H4 -0.657478 -1.100682 -0.107935 -A05H5 -1.093404 0.427482 -0.899156 -A06H6 0.764209 1.304789 0.249679 -A01O1 3.262102 -1.207094 -0.803047 -A02H2 3.826376 -0.457513 -0.744754 -A03H3 2.414411 -0.924227 -0.511362 -A01O1 4.353552 -4.094947 -0.667490 -A02H2 5.278628 -3.937743 -0.724027 -A03H3 3.937399 -3.254362 -0.730004 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0158073423 - POLARIZATION ENERGY -0.0026716290 - DISPERSION ENERGY -0.0022426013 - EXCHANGE REPULSION ENERGY 0.0078071613 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008299169 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806879607 - - TOTAL ENERGY -115.6944322890 - - - ENERGY CHANGE -0.0000310200 - RMS GRADIENT 0.0005642177 - MAXIMUM GRADIENT 0.0015864372 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 63 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.629482 -0.017179 -0.004241 -A02O2 0.727179 0.345603 0.142871 -A03H3 -1.237992 0.252760 0.872346 -A04H4 -0.652677 -1.102845 -0.113321 -A05H5 -1.088081 0.427474 -0.895550 -A06H6 0.770769 1.302916 0.239339 -A01O1 3.251114 -1.207599 -0.799694 -A02H2 3.831679 -0.470403 -0.743464 -A03H3 2.412644 -0.908476 -0.497754 -A01O1 4.342246 -4.081000 -0.665587 -A02H2 5.265265 -3.912059 -0.721880 -A03H3 3.915534 -3.245619 -0.726666 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0160550447 - POLARIZATION ENERGY -0.0027656914 - DISPERSION ENERGY -0.0022900488 - EXCHANGE REPULSION ENERGY 0.0082246338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0008778050 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806913380 - - TOTAL ENERGY -115.6944552942 - - - ENERGY CHANGE -0.0000230052 - RMS GRADIENT 0.0006415649 - MAXIMUM GRADIENT 0.0017493879 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 64 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.628719 -0.019179 -0.002693 -A02O2 0.729087 0.344218 0.145760 -A03H3 -1.238013 0.249649 0.871346 -A04H4 -0.649918 -1.102695 -0.115408 -A05H5 -1.086273 0.427562 -0.895099 -A06H6 0.774519 1.302116 0.234713 -A01O1 3.245571 -1.207546 -0.798273 -A02H2 3.833484 -0.476122 -0.743028 -A03H3 2.411482 -0.901112 -0.491566 -A01O1 4.336472 -4.074241 -0.664488 -A02H2 5.258571 -3.900167 -0.720231 -A03H3 3.905213 -3.241118 -0.724458 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0161756916 - POLARIZATION ENERGY -0.0028120058 - DISPERSION ENERGY -0.0023129909 - EXCHANGE REPULSION ENERGY 0.0084282338 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009012593 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806927546 - - TOTAL ENERGY -115.6944664685 - - - ENERGY CHANGE -0.0000111743 - RMS GRADIENT 0.0006526648 - MAXIMUM GRADIENT 0.0019861605 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 65 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.628155 -0.019370 -0.002538 -A02O2 0.729478 0.343946 0.146886 -A03H3 -1.238064 0.248336 0.871384 -A04H4 -0.648837 -1.103230 -0.116344 -A05H5 -1.085562 0.427290 -0.895009 -A06H6 0.776326 1.301977 0.233107 -A01O1 3.243321 -1.207781 -0.797697 -A02H2 3.834205 -0.478726 -0.742848 -A03H3 2.411030 -0.898386 -0.489085 -A01O1 4.334095 -4.071388 -0.664025 -A02H2 5.255750 -3.894985 -0.719779 -A03H3 3.900740 -3.239337 -0.723779 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0162190589 - POLARIZATION ENERGY -0.0028295753 - DISPERSION ENERGY -0.0023223380 - EXCHANGE REPULSION ENERGY 0.0085119174 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009108637 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806970481 - - TOTAL ENERGY -115.6944669666 - - - ENERGY CHANGE -0.0000004982 - RMS GRADIENT 0.0005737007 - MAXIMUM GRADIENT 0.0016292519 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 66 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.628137 -0.019380 -0.002544 -A02O2 0.729484 0.343948 0.146919 -A03H3 -1.238061 0.248292 0.871392 -A04H4 -0.648803 -1.103242 -0.116365 -A05H5 -1.085549 0.427278 -0.895019 -A06H6 0.776389 1.301973 0.233070 -A01O1 3.243255 -1.207783 -0.797685 -A02H2 3.834218 -0.478791 -0.742846 -A03H3 2.411011 -0.898310 -0.489023 -A01O1 4.334021 -4.071308 -0.664009 -A02H2 5.255664 -3.894836 -0.719757 -A03H3 3.900607 -3.239288 -0.723751 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0162201061 - POLARIZATION ENERGY -0.0028300211 - DISPERSION ENERGY -0.0023225919 - EXCHANGE REPULSION ENERGY 0.0085141272 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009111195 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6806972572 - - TOTAL ENERGY -115.6944669685 - - - ENERGY CHANGE -0.0000000019 - RMS GRADIENT 0.0005720370 - MAXIMUM GRADIENT 0.0016313506 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 67 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.627374 -0.019335 -0.002577 -A02O2 0.730081 0.343273 0.148833 -A03H3 -1.237479 0.245622 0.871432 -A04H4 -0.646836 -1.104190 -0.117429 -A05H5 -1.084555 0.426732 -0.895500 -A06H6 0.779399 1.301990 0.230856 -A01O1 3.239461 -1.207580 -0.797038 -A02H2 3.834226 -0.481655 -0.742615 -A03H3 2.409644 -0.894466 -0.485530 -A01O1 4.329791 -4.066889 -0.663017 -A02H2 5.250689 -3.886461 -0.718397 -A03H3 3.892871 -3.236648 -0.721975 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0162873446 - POLARIZATION ENERGY -0.0028566322 - DISPERSION ENERGY -0.0023374359 - EXCHANGE REPULSION ENERGY 0.0086439137 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009260286 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807052852 - - TOTAL ENERGY -115.6944688127 - - - ENERGY CHANGE -0.0000018441 - RMS GRADIENT 0.0004371428 - MAXIMUM GRADIENT 0.0008515074 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 68 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.627372 -0.019336 -0.002578 -A02O2 0.730082 0.343273 0.148837 -A03H3 -1.237477 0.245616 0.871433 -A04H4 -0.646831 -1.104191 -0.117431 -A05H5 -1.084554 0.426730 -0.895502 -A06H6 0.779407 1.301990 0.230852 -A01O1 3.239452 -1.207579 -0.797037 -A02H2 3.834226 -0.481661 -0.742616 -A03H3 2.409641 -0.894456 -0.485523 -A01O1 4.329781 -4.066879 -0.663014 -A02H2 5.250677 -3.886442 -0.718393 -A03H3 3.892853 -3.236642 -0.721970 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0162874697 - POLARIZATION ENERGY -0.0028566851 - DISPERSION ENERGY -0.0023374675 - EXCHANGE REPULSION ENERGY 0.0086441829 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009260598 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807053275 - - TOTAL ENERGY -115.6944688266 - - - ENERGY CHANGE -0.0000000139 - RMS GRADIENT 0.0004367325 - MAXIMUM GRADIENT 0.0008502942 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 69 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.627372 -0.019336 -0.002578 -A02O2 0.730082 0.343273 0.148837 -A03H3 -1.237477 0.245616 0.871433 -A04H4 -0.646831 -1.104191 -0.117431 -A05H5 -1.084554 0.426730 -0.895502 -A06H6 0.779407 1.301990 0.230852 -A01O1 3.239452 -1.207579 -0.797037 -A02H2 3.834226 -0.481661 -0.742616 -A03H3 2.409641 -0.894456 -0.485523 -A01O1 4.329781 -4.066879 -0.663014 -A02H2 5.250677 -3.886442 -0.718393 -A03H3 3.892853 -3.236642 -0.721970 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0162874697 - POLARIZATION ENERGY -0.0028566851 - DISPERSION ENERGY -0.0023374675 - EXCHANGE REPULSION ENERGY 0.0086441829 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0009260598 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6807053275 - - TOTAL ENERGY -115.6944688266 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0004367325 - MAXIMUM GRADIENT 0.0008502942 - - - -L-BFGS-B is unable to make an optimization step - -OPTIMIZATION HAS NOT CONVERGED -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:43 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_efp_4.out.x b/tests/torch_efp_4.out.x deleted file mode 100644 index a416869c..00000000 --- a/tests/torch_efp_4.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_4.out.y b/tests/torch_efp_4.out.y deleted file mode 100644 index 8fbfe73b..00000000 --- a/tests/torch_efp_4.out.y +++ /dev/null @@ -1,1805 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:43 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: Custom model using AEV + electrostatic potential -The location of NN potential is: ../nnlib/ -AEV loaded from: ../nnlib/aev_scripted.pt -Custom model loaded from: ../nnlib/custom_model_script.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717119 0.013446 -0.000001 -A02O2 0.678635 -0.063043 -0.000001 -A03H3 -1.094134 0.520396 0.883227 -A04H4 -1.094993 -0.998593 -0.000048 -A05H5 -1.094156 0.520490 -0.883163 -A06H6 1.051482 0.798141 0.100000 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005119892 - DISPERSION ENERGY -0.0023411920 - EXCHANGE REPULSION ENERGY 0.0061976931 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006309743 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6613311768 - - TOTAL ENERGY -115.6561564515 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0236848083 - MAXIMUM GRADIENT 0.0506311109 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.737506 0.002251 -0.000263 -A02O2 0.729441 -0.072025 -0.001140 -A03H3 -1.096489 0.553138 0.918872 -A04H4 -1.098160 -1.040816 0.000337 -A05H5 -1.098532 0.551896 -0.918333 -A06H6 1.027451 0.797428 0.101350 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005639556 - DISPERSION ENERGY -0.0023787432 - EXCHANGE REPULSION ENERGY 0.0063847571 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006528540 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6713638306 - - TOTAL ENERGY -115.6661134387 - - - ENERGY CHANGE -0.0099569872 - RMS GRADIENT 0.0097637582 - MAXIMUM GRADIENT 0.0253443500 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.738718 0.005193 -0.000701 -A02O2 0.729250 -0.095932 -0.003329 -A03H3 -1.087747 0.562617 0.920701 -A04H4 -1.093874 -1.050939 0.000591 -A05H5 -1.092729 0.560217 -0.919838 -A06H6 1.006089 0.811877 0.104309 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005697166 - DISPERSION ENERGY -0.0023905084 - EXCHANGE REPULSION ENERGY 0.0064289615 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006565115 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6726150513 - - TOTAL ENERGY -115.6673416387 - - - ENERGY CHANGE -0.0012282000 - RMS GRADIENT 0.0098370507 - MAXIMUM GRADIENT 0.0215758495 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.741201 -0.000628 -0.003176 -A02O2 0.714089 -0.083343 0.000721 -A03H3 -1.054717 0.571198 0.902291 -A04H4 -1.082125 -1.046970 0.001354 -A05H5 -1.068417 0.566856 -0.900912 -A06H6 0.942499 0.789451 0.104259 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005568117 - DISPERSION ENERGY -0.0023662186 - EXCHANGE REPULSION ENERGY 0.0063089840 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006443855 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6777496338 - - TOTAL ENERGY -115.6725468779 - - - ENERGY CHANGE -0.0052052392 - RMS GRADIENT 0.0118939547 - MAXIMUM GRADIENT 0.0375543688 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.742275 -0.003900 -0.004490 -A02O2 0.706901 -0.079948 0.002667 -A03H3 -1.035096 0.578164 0.893158 -A04H4 -1.075265 -1.047037 0.001825 -A05H5 -1.054218 0.572632 -0.891550 -A06H6 0.902640 0.778821 0.104645 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005521488 - DISPERSION ENERGY -0.0023560611 - EXCHANGE REPULSION ENERGY 0.0062579980 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006392173 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6805114746 - - TOTAL ENERGY -115.6753397163 - - - ENERGY CHANGE -0.0027928384 - RMS GRADIENT 0.0170224922 - MAXIMUM GRADIENT 0.0410072227 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.740593 -0.006265 -0.005385 -A02O2 0.697893 -0.079591 0.004252 -A03H3 -1.016205 0.584588 0.884277 -A04H4 -1.069080 -1.047179 0.002240 -A05H5 -1.039948 0.578136 -0.882338 -A06H6 0.863173 0.771209 0.104931 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005459624 - DISPERSION ENERGY -0.0023478434 - EXCHANGE REPULSION ENERGY 0.0062152073 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006347038 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6828994751 - - TOTAL ENERGY -115.6777515898 - - - ENERGY CHANGE -0.0024118735 - RMS GRADIENT 0.0227641737 - MAXIMUM GRADIENT 0.0537856216 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.735021 -0.009147 -0.006283 -A02O2 0.687848 -0.082669 0.005361 -A03H3 -0.998796 0.591706 0.877810 -A04H4 -1.064260 -1.047935 0.002539 -A05H5 -1.025129 0.584117 -0.874302 -A06H6 0.822408 0.767209 0.104744 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005390375 - DISPERSION ENERGY -0.0023432229 - EXCHANGE REPULSION ENERGY 0.0061887425 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006318605 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6846084595 - - TOTAL ENERGY -115.6794726502 - - - ENERGY CHANGE -0.0017210604 - RMS GRADIENT 0.0296656006 - MAXIMUM GRADIENT 0.0788581846 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.728495 -0.013891 -0.006353 -A02O2 0.681990 -0.094748 0.004299 -A03H3 -0.992345 0.596008 0.877810 -A04H4 -1.065160 -1.048093 0.002690 -A05H5 -1.018363 0.587664 -0.872948 -A06H6 0.803342 0.778102 0.105775 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005359308 - DISPERSION ENERGY -0.0023484686 - EXCHANGE REPULSION ENERGY 0.0062077552 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006336106 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6870498657 - - TOTAL ENERGY -115.6818989329 - - - ENERGY CHANGE -0.0024262827 - RMS GRADIENT 0.0155883596 - MAXIMUM GRADIENT 0.0454142759 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.718566 -0.019424 -0.005259 -A02O2 0.689970 -0.099080 0.003548 -A03H3 -0.995703 0.602458 0.888977 -A04H4 -1.072240 -1.054352 0.002703 -A05H5 -1.018232 0.594097 -0.882478 -A06H6 0.791359 0.782604 0.104797 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005436777 - DISPERSION ENERGY -0.0023648555 - EXCHANGE REPULSION ENERGY 0.0062888885 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006428754 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6890945435 - - TOTAL ENERGY -115.6838958758 - - - ENERGY CHANGE -0.0019969429 - RMS GRADIENT 0.0109753765 - MAXIMUM GRADIENT 0.0323943732 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.688354 -0.012728 -0.002649 -A02O2 0.695948 -0.099989 0.003357 -A03H3 -1.009776 0.594388 0.899973 -A04H4 -1.088328 -1.046794 0.003125 -A05H5 -1.024058 0.588167 -0.891487 -A06H6 0.785885 0.784764 0.101199 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005446063 - DISPERSION ENERGY -0.0023917166 - EXCHANGE REPULSION ENERGY 0.0064261976 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006577813 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6909484863 - - TOTAL ENERGY -115.6856552053 - - - ENERGY CHANGE -0.0017593295 - RMS GRADIENT 0.0079929951 - MAXIMUM GRADIENT 0.0236570515 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.687547 -0.006308 -0.000734 -A02O2 0.713559 -0.104791 0.004338 -A03H3 -1.017172 0.588985 0.906935 -A04H4 -1.095977 -1.041829 0.003225 -A05H5 -1.025646 0.585191 -0.896910 -A06H6 0.780052 0.787720 0.097610 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005611121 - DISPERSION ENERGY -0.0024106391 - EXCHANGE REPULSION ENERGY 0.0065229598 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006680693 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6915817261 - - TOTAL ENERGY -115.6862373991 - - - ENERGY CHANGE -0.0005821938 - RMS GRADIENT 0.0052459991 - MAXIMUM GRADIENT 0.0124742299 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.687765 -0.005016 0.000044 -A02O2 0.711939 -0.104055 0.005950 -A03H3 -1.016431 0.585365 0.905686 -A04H4 -1.095941 -1.036470 0.003213 -A05H5 -1.023265 0.583241 -0.895270 -A06H6 0.776363 0.786583 0.095397 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005591547 - DISPERSION ENERGY -0.0024077054 - EXCHANGE REPULSION ENERGY 0.0065077113 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006663566 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6918029785 - - TOTAL ENERGY -115.6864672964 - - - ENERGY CHANGE -0.0002298972 - RMS GRADIENT 0.0027408894 - MAXIMUM GRADIENT 0.0062673483 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.688567 -0.003782 0.001614 -A02O2 0.711049 -0.103117 0.009671 -A03H3 -1.017888 0.577924 0.906469 -A04H4 -1.097706 -1.025909 0.003111 -A05H5 -1.019778 0.579643 -0.894574 -A06H6 0.772281 0.786469 0.090022 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005574906 - DISPERSION ENERGY -0.0024038170 - EXCHANGE REPULSION ENERGY 0.0064884511 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006642835 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6919937134 - - TOTAL ENERGY -115.6866696658 - - - ENERGY CHANGE -0.0002023694 - RMS GRADIENT 0.0022425297 - MAXIMUM GRADIENT 0.0054007253 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.688845 -0.004739 0.002779 -A02O2 0.710443 -0.102667 0.013701 -A03H3 -1.020182 0.573185 0.910216 -A04H4 -1.100899 -1.019509 0.002863 -A05H5 -1.016561 0.578413 -0.896110 -A06H6 0.768811 0.788444 0.084421 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005562442 - DISPERSION ENERGY -0.0024006426 - EXCHANGE REPULSION ENERGY 0.0064732642 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006628289 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6921005249 - - TOTAL ENERGY -115.6867857888 - - - ENERGY CHANGE -0.0001161230 - RMS GRADIENT 0.0020562060 - MAXIMUM GRADIENT 0.0048408006 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.692153 -0.003495 0.007656 -A02O2 0.705901 -0.100282 0.026546 -A03H3 -1.025554 0.563325 0.920340 -A04H4 -1.111620 -1.013914 0.001284 -A05H5 -1.007078 0.578635 -0.900880 -A06H6 0.761705 0.795044 0.068011 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005493664 - DISPERSION ENERGY -0.0023858867 - EXCHANGE REPULSION ENERGY 0.0063990935 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006550127 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922760010 - - TOTAL ENERGY -115.6870059857 - - - ENERGY CHANGE -0.0002201969 - RMS GRADIENT 0.0013452005 - MAXIMUM GRADIENT 0.0027138388 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.696325 -0.005160 0.010945 -A02O2 0.702159 -0.097552 0.034954 -A03H3 -1.032350 0.561922 0.924823 -A04H4 -1.117409 -1.014623 -0.000785 -A05H5 -1.004936 0.581469 -0.901518 -A06H6 0.763018 0.798143 0.058604 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005433409 - DISPERSION ENERGY -0.0023734535 - EXCHANGE REPULSION ENERGY 0.0063373461 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006486036 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923141479 - - TOTAL ENERGY -115.6870810123 - - - ENERGY CHANGE -0.0000750265 - RMS GRADIENT 0.0014052377 - MAXIMUM GRADIENT 0.0026855045 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.698709 -0.003780 0.013253 -A02O2 0.700018 -0.096427 0.040706 -A03H3 -1.037121 0.562867 0.925819 -A04H4 -1.120516 -1.017024 -0.002387 -A05H5 -1.003985 0.584266 -0.899816 -A06H6 0.759776 0.798512 0.052977 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005394575 - DISPERSION ENERGY -0.0023658799 - EXCHANGE REPULSION ENERGY 0.0062985409 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006444464 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923446655 - - TOTAL ENERGY -115.6871347208 - - - ENERGY CHANGE -0.0000537086 - RMS GRADIENT 0.0009955241 - MAXIMUM GRADIENT 0.0021728277 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.702603 -0.002775 0.016585 -A02O2 0.694148 -0.096304 0.048060 -A03H3 -1.043350 0.565757 0.924079 -A04H4 -1.122789 -1.020636 -0.004761 -A05H5 -1.003908 0.588531 -0.895126 -A06H6 0.756962 0.799865 0.046777 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005314546 - DISPERSION ENERGY -0.0023533496 - EXCHANGE REPULSION ENERGY 0.0062338886 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006373596 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923446655 - - TOTAL ENERGY -115.6871717531 - - - ENERGY CHANGE -0.0000370322 - RMS GRADIENT 0.0012923985 - MAXIMUM GRADIENT 0.0027206563 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.704152 -0.003376 0.017483 -A02O2 0.694094 -0.096074 0.049330 -A03H3 -1.046456 0.568447 0.922367 -A04H4 -1.122647 -1.021340 -0.005311 -A05H5 -1.006232 0.590293 -0.893204 -A06H6 0.755863 0.798779 0.046898 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005308068 - DISPERSION ENERGY -0.0023511196 - EXCHANGE REPULSION ENERGY 0.0062223042 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006361423 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923599243 - - TOTAL ENERGY -115.6871945011 - - - ENERGY CHANGE -0.0000227481 - RMS GRADIENT 0.0009070962 - MAXIMUM GRADIENT 0.0019275934 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.705100 -0.003634 0.018146 -A02O2 0.693692 -0.096271 0.050550 -A03H3 -1.048609 0.568991 0.921527 -A04H4 -1.122935 -1.019985 -0.005480 -A05H5 -1.007385 0.590730 -0.892206 -A06H6 0.754535 0.798697 0.046553 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005301322 - DISPERSION ENERGY -0.0023492894 - EXCHANGE REPULSION ENERGY 0.0062128806 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006351219 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923675537 - - TOTAL ENERGY -115.6872080290 - - - ENERGY CHANGE -0.0000135279 - RMS GRADIENT 0.0007939305 - MAXIMUM GRADIENT 0.0016366541 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.706682 -0.003566 0.019390 -A02O2 0.690618 -0.096416 0.053685 -A03H3 -1.054949 0.570406 0.919686 -A04H4 -1.124151 -1.016086 -0.005418 -A05H5 -1.011303 0.591436 -0.890162 -A06H6 0.750923 0.798410 0.046732 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005267488 - DISPERSION ENERGY -0.0023428637 - EXCHANGE REPULSION ENERGY 0.0061802993 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006315329 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923675537 - - TOTAL ENERGY -115.6872272121 - - - ENERGY CHANGE -0.0000191831 - RMS GRADIENT 0.0011629308 - MAXIMUM GRADIENT 0.0028818692 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.711352 -0.001514 0.020143 -A02O2 0.688638 -0.097384 0.057303 -A03H3 -1.062646 0.572579 0.918999 -A04H4 -1.126814 -1.013944 -0.004872 -A05H5 -1.016212 0.592377 -0.889275 -A06H6 0.746937 0.799489 0.047954 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005251732 - DISPERSION ENERGY -0.0023350868 - EXCHANGE REPULSION ENERGY 0.0061405313 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006270429 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923599243 - - TOTAL ENERGY -115.6872455082 - - - ENERGY CHANGE -0.0000182961 - RMS GRADIENT 0.0019867920 - MAXIMUM GRADIENT 0.0053103731 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.711503 -0.000920 0.020127 -A02O2 0.687314 -0.096683 0.057768 -A03H3 -1.063037 0.572386 0.919691 -A04H4 -1.127644 -1.014331 -0.004689 -A05H5 -1.016133 0.592347 -0.889910 -A06H6 0.746809 0.799591 0.047937 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005240902 - DISPERSION ENERGY -0.0023330482 - EXCHANGE REPULSION ENERGY 0.0061309324 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006259648 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923675537 - - TOTAL ENERGY -115.6872585368 - - - ENERGY CHANGE -0.0000130286 - RMS GRADIENT 0.0012184430 - MAXIMUM GRADIENT 0.0032867665 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.716587 0.002709 0.020776 -A02O2 0.680110 -0.094539 0.062252 -A03H3 -1.071139 0.573913 0.921029 -A04H4 -1.132738 -1.013534 -0.003362 -A05H5 -1.020535 0.592999 -0.891316 -A06H6 0.742875 0.800526 0.049828 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005185037 - DISPERSION ENERGY -0.0023179199 - EXCHANGE REPULSION ENERGY 0.0060580509 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006177365 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923675537 - - TOTAL ENERGY -115.6873024753 - - - ENERGY CHANGE -0.0000439385 - RMS GRADIENT 0.0010463503 - MAXIMUM GRADIENT 0.0036567040 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.726793 0.007972 0.022235 -A02O2 0.669314 -0.091760 0.069594 -A03H3 -1.085290 0.577525 0.921918 -A04H4 -1.140828 -1.011460 -0.001187 -A05H5 -1.028725 0.594468 -0.892694 -A06H6 0.735303 0.802222 0.053802 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0005107294 - DISPERSION ENERGY -0.0022932967 - EXCHANGE REPULSION ENERGY 0.0059418674 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006045607 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923446655 - - TOTAL ENERGY -115.6873501972 - - - ENERGY CHANGE -0.0000477219 - RMS GRADIENT 0.0016709712 - MAXIMUM GRADIENT 0.0047997523 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.751918 0.017251 0.026685 -A02O2 0.643907 -0.085186 0.086419 -A03H3 -1.117202 0.586780 0.922814 -A04H4 -1.160530 -1.005494 0.003807 -A05H5 -1.046209 0.598443 -0.895168 -A06H6 0.715049 0.807220 0.063406 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0004938446 - DISPERSION ENERGY -0.0022366425 - EXCHANGE REPULSION ENERGY 0.0056885977 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005756685 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922912598 - - TOTAL ENERGY -115.6874476300 - - - ENERGY CHANGE -0.0000974328 - RMS GRADIENT 0.0021429516 - MAXIMUM GRADIENT 0.0043291405 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.808884 0.036686 0.036871 -A02O2 0.584568 -0.070289 0.125430 -A03H3 -1.193413 0.613077 0.922950 -A04H4 -1.213659 -0.991960 0.015937 -A05H5 -1.086452 0.608377 -0.898048 -A06H6 0.656918 0.821591 0.089221 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0004599239 - DISPERSION ENERGY -0.0021141231 - EXCHANGE REPULSION ENERGY 0.0052017832 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005192973 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922302246 - - TOTAL ENERGY -115.6876605981 - - - ENERGY CHANGE -0.0002129681 - RMS GRADIENT 0.0030125673 - MAXIMUM GRADIENT 0.0063744841 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.926367 0.066297 0.055529 -A02O2 0.462041 -0.034322 0.196130 -A03H3 -1.332165 0.660114 0.917864 -A04H4 -1.324633 -0.960199 0.041299 -A05H5 -1.158483 0.620528 -0.900524 -A06H6 0.549349 0.856605 0.146418 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0004065977 - DISPERSION ENERGY -0.0019019568 - EXCHANGE REPULSION ENERGY 0.0045409493 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004407129 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6921615601 - - TOTAL ENERGY -115.6879086904 - - - ENERGY CHANGE -0.0002480924 - RMS GRADIENT 0.0037410592 - MAXIMUM GRADIENT 0.0114358708 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.047338 0.098094 0.076360 -A02O2 0.350191 0.002391 0.272077 -A03H3 -1.485248 0.714852 0.907705 -A04H4 -1.442809 -0.924238 0.066404 -A05H5 -1.240031 0.635861 -0.897287 -A06H6 0.423195 0.885751 0.206225 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003709898 - DISPERSION ENERGY -0.0017319641 - EXCHANGE REPULSION ENERGY 0.0041487984 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003933736 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6921081543 - - TOTAL ENERGY -115.6879944958 - - - ENERGY CHANGE -0.0000858053 - RMS GRADIENT 0.0089498825 - MAXIMUM GRADIENT 0.0254749091 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.034240 0.094190 0.074874 -A02O2 0.356300 -0.002669 0.264968 -A03H3 -1.472036 0.712152 0.907407 -A04H4 -1.437390 -0.928001 0.064738 -A05H5 -1.232202 0.634423 -0.896486 -A06H6 0.429024 0.887866 0.203379 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003727855 - DISPERSION ENERGY -0.0017446972 - EXCHANGE REPULSION ENERGY 0.0041739043 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003963943 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6924285889 - - TOTAL ENERGY -115.6883073739 - - - ENERGY CHANGE -0.0003128781 - RMS GRADIENT 0.0022885362 - MAXIMUM GRADIENT 0.0052115183 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.053178 0.096735 0.078628 -A02O2 0.333125 0.003966 0.276103 -A03H3 -1.496163 0.722551 0.903262 -A04H4 -1.463858 -0.921172 0.069781 -A05H5 -1.244173 0.635436 -0.894147 -A06H6 0.403272 0.897749 0.217346 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003668562 - DISPERSION ENERGY -0.0017174340 - EXCHANGE REPULSION ENERGY 0.0041196906 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003898608 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6925125122 - - TOTAL ENERGY -115.6884057850 - - - ENERGY CHANGE -0.0000984111 - RMS GRADIENT 0.0014716115 - MAXIMUM GRADIENT 0.0030966740 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.100556 0.108622 0.087741 -A02O2 0.282459 0.019210 0.305733 -A03H3 -1.557295 0.744821 0.897339 -A04H4 -1.517519 -0.905913 0.080852 -A05H5 -1.276754 0.639961 -0.892431 -A06H6 0.349565 0.914140 0.245243 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003542000 - DISPERSION ENERGY -0.0016574816 - EXCHANGE REPULSION ENERGY 0.0040093724 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003766286 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6925582886 - - TOTAL ENERGY -115.6884760386 - - - ENERGY CHANGE -0.0000702537 - RMS GRADIENT 0.0017308412 - MAXIMUM GRADIENT 0.0044290493 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.111700 0.111547 0.090190 -A02O2 0.267614 0.024362 0.312711 -A03H3 -1.571642 0.749938 0.895364 -A04H4 -1.532022 -0.901785 0.083915 -A05H5 -1.284659 0.640522 -0.892150 -A06H6 0.335637 0.918186 0.253303 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003507606 - DISPERSION ENERGY -0.0016423281 - EXCHANGE REPULSION ENERGY 0.0039835122 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003735463 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6925735474 - - TOTAL ENERGY -115.6884954825 - - - ENERGY CHANGE -0.0000194439 - RMS GRADIENT 0.0009812808 - MAXIMUM GRADIENT 0.0026280749 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.184380 0.131522 0.103369 -A02O2 0.191483 0.047291 0.358372 -A03H3 -1.663736 0.782048 0.888272 -A04H4 -1.609070 -0.879386 0.100439 -A05H5 -1.334375 0.647794 -0.891279 -A06H6 0.258357 0.940808 0.293464 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003346454 - DISPERSION ENERGY -0.0015630704 - EXCHANGE REPULSION ENERGY 0.0038589232 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003588966 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926040649 - - TOTAL ENERGY -115.6885405664 - - - ENERGY CHANGE -0.0000450839 - RMS GRADIENT 0.0008786523 - MAXIMUM GRADIENT 0.0021695811 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.240024 0.149864 0.110839 -A02O2 0.132451 0.064740 0.393021 -A03H3 -1.731153 0.804780 0.881715 -A04H4 -1.667769 -0.861901 0.113613 -A05H5 -1.372380 0.651095 -0.889089 -A06H6 0.199172 0.958183 0.325602 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003243184 - DISPERSION ENERGY -0.0015089394 - EXCHANGE REPULSION ENERGY 0.0037844508 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003503587 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926345825 - - TOTAL ENERGY -115.6885725606 - - - ENERGY CHANGE -0.0000319942 - RMS GRADIENT 0.0007367615 - MAXIMUM GRADIENT 0.0022488092 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.262768 0.156461 0.114197 -A02O2 0.107000 0.071902 0.407398 -A03H3 -1.759131 0.814686 0.880265 -A04H4 -1.690450 -0.854877 0.119106 -A05H5 -1.388411 0.653255 -0.889950 -A06H6 0.175866 0.964863 0.338646 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003200814 - DISPERSION ENERGY -0.0014879064 - EXCHANGE REPULSION ENERGY 0.0037577382 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003473536 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926498413 - - TOTAL ENERGY -115.6885862568 - - - ENERGY CHANGE -0.0000136962 - RMS GRADIENT 0.0004610601 - MAXIMUM GRADIENT 0.0015256529 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.276974 0.160910 0.116061 -A02O2 0.090292 0.075841 0.416042 -A03H3 -1.775227 0.820806 0.879051 -A04H4 -1.702669 -0.850197 0.122641 -A05H5 -1.398650 0.654442 -0.890603 -A06H6 0.161457 0.968463 0.347105 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003173864 - DISPERSION ENERGY -0.0014751512 - EXCHANGE REPULSION ENERGY 0.0037420844 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003456060 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926651001 - - TOTAL ENERGY -115.6885999716 - - - ENERGY CHANGE -0.0000137148 - RMS GRADIENT 0.0002235801 - MAXIMUM GRADIENT 0.0005555605 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -1.293611 0.166142 0.118400 -A02O2 0.071712 0.080430 0.426640 -A03H3 -1.796162 0.828977 0.877402 -A04H4 -1.718639 -0.845157 0.126595 -A05H5 -1.410777 0.656195 -0.890213 -A06H6 0.143232 0.972976 0.356670 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003145144 - DISPERSION ENERGY -0.0014607844 - EXCHANGE REPULSION ENERGY 0.0037249406 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003437094 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926727295 - - TOTAL ENERGY -115.6886056095 - - - ENERGY CHANGE -0.0000056378 - RMS GRADIENT 0.0002164325 - MAXIMUM GRADIENT 0.0004794220 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -1.293611 0.166142 0.118400 -A02O2 0.071712 0.080430 0.426640 -A03H3 -1.796162 0.828977 0.877402 -A04H4 -1.718639 -0.845157 0.126595 -A05H5 -1.410777 0.656195 -0.890213 -A06H6 0.143232 0.972976 0.356670 -A01O1 3.394000 -0.900000 -0.700000 -A02H2 3.517419 -0.130057 -0.174996 -A03H3 3.580284 -1.281411 -0.424198 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0024611876 - POLARIZATION ENERGY -0.0003145144 - DISPERSION ENERGY -0.0014607844 - EXCHANGE REPULSION ENERGY 0.0037249406 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003437094 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6926727295 - - TOTAL ENERGY -115.6886056095 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0002164325 - MAXIMUM GRADIENT 0.0004794220 - - - -OPTIMIZATION CONVERGED IN 38 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:43 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_efp_5.out.x b/tests/torch_efp_5.out.x deleted file mode 100644 index f644ba3b..00000000 --- a/tests/torch_efp_5.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 1 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_efp_5.out.y b/tests/torch_efp_5.out.y deleted file mode 100644 index 22d3236e..00000000 --- a/tests/torch_efp_5.out.y +++ /dev/null @@ -1,1862 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:43 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 50 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 1 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: Custom model using AEV + electrostatic potential -The location of NN potential is: ../nnlib/ -AEV loaded from: ../nnlib/aev_scripted.pt -Custom model loaded from: ../nnlib/custom_model_script.pt - -SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01C1 -0.717119 0.013446 -0.000001 -A02O2 0.678635 -0.063043 -0.000001 -A03H3 -1.094134 0.520396 0.883227 -A04H4 -1.094993 -0.998593 -0.000048 -A05H5 -1.094156 0.520490 -0.883163 -A06H6 1.051482 0.798141 0.100000 -A01O1 3.385297 -0.881097 -0.712522 -A02H2 3.508717 -0.111154 -0.187517 -A03H3 3.727102 -1.600315 -0.212951 -A01O1 4.394000 -3.900000 -0.700000 -A02H2 4.517419 -3.130057 -0.174996 -A03H3 3.580284 -4.281411 -0.424198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0072203229 - POLARIZATION ENERGY -0.0007178228 - DISPERSION ENERGY -0.0023411920 - EXCHANGE REPULSION ENERGY 0.0061976931 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006309743 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6649093628 - - TOTAL ENERGY -115.6551813358 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0186107320 - MAXIMUM GRADIENT 0.0513860705 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.737732 0.000902 0.000009 -A02O2 0.732007 -0.071912 -0.001306 -A03H3 -1.096711 0.554051 0.920275 -A04H4 -1.098010 -1.040442 0.000365 -A05H5 -1.099228 0.552716 -0.920070 -A06H6 1.025755 0.796594 0.101579 -A01O1 3.387425 -0.873765 -0.714887 -A02H2 3.503714 -0.100822 -0.192671 -A03H3 3.726267 -1.589501 -0.208346 -A01O1 4.397361 -3.909980 -0.700376 -A02H2 4.542773 -3.145632 -0.172832 -A03H3 3.579244 -4.276096 -0.416971 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0068699733 - POLARIZATION ENERGY -0.0007215221 - DISPERSION ENERGY -0.0023528491 - EXCHANGE REPULSION ENERGY 0.0060689331 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0006218396 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6747970581 - - TOTAL ENERGY -115.6655543625 - - - ENERGY CHANGE -0.0103730267 - RMS GRADIENT 0.0088214873 - MAXIMUM GRADIENT 0.0268994210 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.736909 0.005692 -0.000796 -A02O2 0.731920 -0.096567 -0.003647 -A03H3 -1.087670 0.563590 0.922173 -A04H4 -1.094146 -1.051407 0.000681 -A05H5 -1.093506 0.560804 -0.921452 -A06H6 1.002426 0.810956 0.104811 -A01O1 3.390274 -0.867255 -0.717462 -A02H2 3.498817 -0.091509 -0.197740 -A03H3 3.725915 -1.579570 -0.204016 -A01O1 4.400502 -3.919299 -0.700742 -A02H2 4.567186 -3.160624 -0.171305 -A03H3 3.578355 -4.270232 -0.409890 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0065605908 - POLARIZATION ENERGY -0.0006895208 - DISPERSION ENERGY -0.0023397064 - EXCHANGE REPULSION ENERGY 0.0058360905 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0005977697 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6760177612 - - TOTAL ENERGY -115.6672480768 - - - ENERGY CHANGE -0.0016937143 - RMS GRADIENT 0.0089806419 - MAXIMUM GRADIENT 0.0238186653 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.733365 0.004756 -0.007200 -A02O2 0.697903 -0.101719 0.000998 -A03H3 -1.006349 0.591272 0.885555 -A04H4 -1.066548 -1.056883 0.002949 -A05H5 -1.035856 0.582316 -0.883590 -A06H6 0.837640 0.781549 0.109683 -A01O1 3.412726 -0.824284 -0.735669 -A02H2 3.470509 -0.031632 -0.233634 -A03H3 3.720243 -1.514997 -0.177079 -A01O1 4.421219 -3.980843 -0.703082 -A02H2 4.729121 -3.273175 -0.166354 -A03H3 3.581540 -4.227867 -0.360164 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0048822129 - POLARIZATION ENERGY -0.0004720582 - DISPERSION ENERGY -0.0021422103 - EXCHANGE REPULSION ENERGY 0.0042770036 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004392198 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6878204346 - - TOTAL ENERGY -115.6817147064 - - - ENERGY CHANGE -0.0144666296 - RMS GRADIENT 0.0160570016 - MAXIMUM GRADIENT 0.0485615439 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.725408 0.002141 -0.008274 -A02O2 0.687648 -0.101985 0.002620 -A03H3 -0.980574 0.601882 0.876199 -A04H4 -1.059327 -1.058644 0.003727 -A05H5 -1.017239 0.591454 -0.874031 -A06H6 0.778258 0.769317 0.110481 -A01O1 3.420778 -0.809499 -0.741977 -A02H2 3.461664 -0.011364 -0.247020 -A03H3 3.716949 -1.492773 -0.168309 -A01O1 4.428270 -4.001745 -0.703814 -A02H2 4.782701 -3.316789 -0.166332 -A03H3 3.586702 -4.213712 -0.342555 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0044466113 - POLARIZATION ENERGY -0.0004170066 - DISPERSION ENERGY -0.0020851427 - EXCHANGE REPULSION ENERGY 0.0039324179 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004038079 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6879730225 - - TOTAL ENERGY -115.6824999505 - - - ENERGY CHANGE -0.0007852441 - RMS GRADIENT 0.0156429490 - MAXIMUM GRADIENT 0.0469355635 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.713239 -0.004454 -0.005412 -A02O2 0.690215 -0.102071 0.000782 -A03H3 -0.995411 0.598062 0.885450 -A04H4 -1.067625 -1.052913 0.003551 -A05H5 -1.026249 0.589160 -0.883586 -A06H6 0.797842 0.775718 0.109438 -A01O1 3.419489 -0.813664 -0.740645 -A02H2 3.464480 -0.017359 -0.243103 -A03H3 3.717825 -1.499443 -0.171103 -A01O1 4.426358 -3.996117 -0.703620 -A02H2 4.769002 -3.304854 -0.166568 -A03H3 3.584962 -4.216659 -0.347125 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0045576919 - POLARIZATION ENERGY -0.0004291903 - DISPERSION ENERGY -0.0021092770 - EXCHANGE REPULSION ENERGY 0.0040661042 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004177960 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6911315918 - - TOTAL ENERGY -115.6854640590 - - - ENERGY CHANGE -0.0029641086 - RMS GRADIENT 0.0073317737 - MAXIMUM GRADIENT 0.0226810779 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.699768 -0.009765 -0.004422 -A02O2 0.698962 -0.107965 -0.000314 -A03H3 -1.002653 0.599180 0.896529 -A04H4 -1.075983 -1.048844 0.003877 -A05H5 -1.027960 0.590972 -0.892268 -A06H6 0.789398 0.780845 0.107641 -A01O1 3.423236 -0.810480 -0.742896 -A02H2 3.463436 -0.013637 -0.245804 -A03H3 3.716827 -1.495524 -0.170014 -A01O1 4.428009 -4.001083 -0.703787 -A02H2 4.782814 -3.315597 -0.167226 -A03H3 3.586111 -4.211758 -0.342542 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0044596296 - POLARIZATION ENERGY -0.0004228202 - DISPERSION ENERGY -0.0021144701 - EXCHANGE REPULSION ENERGY 0.0040815380 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004194267 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923904419 - - TOTAL ENERGY -115.6868059913 - - - ENERGY CHANGE -0.0013419323 - RMS GRADIENT 0.0059888850 - MAXIMUM GRADIENT 0.0151968561 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.682413 -0.010270 -0.002926 -A02O2 0.707925 -0.104554 0.000207 -A03H3 -1.015365 0.590973 0.907209 -A04H4 -1.089387 -1.035262 0.004441 -A05H5 -1.030369 0.585115 -0.899175 -A06H6 0.786517 0.779684 0.102476 -A01O1 3.429272 -0.807451 -0.746125 -A02H2 3.463393 -0.010786 -0.248293 -A03H3 3.715702 -1.492722 -0.169900 -A01O1 4.429753 -4.006408 -0.703958 -A02H2 4.798627 -3.327453 -0.168582 -A03H3 3.587280 -4.205020 -0.337263 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0043592357 - POLARIZATION ENERGY -0.0004130480 - DISPERSION ENERGY -0.0021135795 - EXCHANGE REPULSION ENERGY 0.0040747361 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004184408 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6929168701 - - TOTAL ENERGY -115.6874279666 - - - ENERGY CHANGE -0.0006219753 - RMS GRADIENT 0.0061156647 - MAXIMUM GRADIENT 0.0174258346 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.681601 -0.008561 -0.001772 -A02O2 0.713533 -0.108769 0.000988 -A03H3 -1.015677 0.587806 0.909473 -A04H4 -1.093398 -1.030492 0.004731 -A05H5 -1.027316 0.583847 -0.900326 -A06H6 0.776998 0.782991 0.100157 -A01O1 3.433948 -0.803737 -0.748871 -A02H2 3.462303 -0.006478 -0.251630 -A03H3 3.714505 -1.488190 -0.168797 -A01O1 4.431698 -4.012262 -0.704146 -A02H2 4.814631 -3.340563 -0.169489 -A03H3 3.589049 -4.199359 -0.331841 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0042529904 - POLARIZATION ENERGY -0.0004040518 - DISPERSION ENERGY -0.0021026901 - EXCHANGE REPULSION ENERGY 0.0040119963 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0004112357 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6930999756 - - TOTAL ENERGY -115.6877529665 - - - ENERGY CHANGE -0.0003249999 - RMS GRADIENT 0.0037202129 - MAXIMUM GRADIENT 0.0117697395 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.683062 -0.005489 0.000133 -A02O2 0.716136 -0.109735 0.003534 -A03H3 -1.015262 0.579485 0.909160 -A04H4 -1.098547 -1.020555 0.004997 -A05H5 -1.021603 0.579209 -0.898601 -A06H6 0.768306 0.785575 0.095564 -A01O1 3.441341 -0.799004 -0.752999 -A02H2 3.461478 -0.001377 -0.255948 -A03H3 3.712791 -1.482947 -0.168010 -A01O1 4.434271 -4.020053 -0.704386 -A02H2 4.836261 -3.358464 -0.171114 -A03H3 3.591637 -4.191138 -0.324423 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0041193380 - POLARIZATION ENERGY -0.0003884105 - DISPERSION ENERGY -0.0020775794 - EXCHANGE REPULSION ENERGY 0.0038813535 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003965392 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6931610107 - - TOTAL ENERGY -115.6880228484 - - - ENERGY CHANGE -0.0002698819 - RMS GRADIENT 0.0034535620 - MAXIMUM GRADIENT 0.0109722785 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.684275 -0.004034 0.002355 -A02O2 0.715931 -0.107863 0.008850 -A03H3 -1.016291 0.569067 0.912207 -A04H4 -1.107425 -1.009805 0.005002 -A05H5 -1.013539 0.574570 -0.898308 -A06H6 0.760740 0.789262 0.087216 -A01O1 3.453909 -0.791968 -0.759836 -A02H2 3.460901 0.005690 -0.262475 -A03H3 3.709733 -1.475885 -0.167817 -A01O1 4.438172 -4.031930 -0.704724 -A02H2 4.869112 -3.386641 -0.174095 -A03H3 3.596274 -4.178186 -0.312945 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0039315005 - POLARIZATION ENERGY -0.0003620394 - DISPERSION ENERGY -0.0020328539 - EXCHANGE REPULSION ENERGY 0.0036627053 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003721763 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6929931641 - - TOTAL ENERGY -115.6881660278 - - - ENERGY CHANGE -0.0001431793 - RMS GRADIENT 0.0035604894 - MAXIMUM GRADIENT 0.0102976750 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693943 -0.002133 0.010016 -A02O2 0.715022 -0.100347 0.024836 -A03H3 -1.021093 0.551479 0.925526 -A04H4 -1.130582 -1.002156 0.003299 -A05H5 -0.996673 0.572307 -0.904252 -A06H6 0.753078 0.799247 0.064807 -A01O1 3.489042 -0.774471 -0.778560 -A02H2 3.460974 0.021699 -0.279561 -A03H3 3.699504 -1.460651 -0.171487 -A01O1 4.447949 -4.061878 -0.705432 -A02H2 4.949240 -3.462131 -0.183237 -A03H3 3.612052 -4.146073 -0.283696 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0035348545 - POLARIZATION ENERGY -0.0003015073 - DISPERSION ENERGY -0.0019127668 - EXCHANGE REPULSION ENERGY 0.0031296265 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003124175 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6923065186 - - TOTAL ENERGY -115.6881687291 - - - ENERGY CHANGE -0.0000027013 - RMS GRADIENT 0.0047550265 - MAXIMUM GRADIENT 0.0140940560 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693743 -0.001997 0.010364 -A02O2 0.714024 -0.100271 0.025695 -A03H3 -1.021068 0.550844 0.925963 -A04H4 -1.131487 -1.001845 0.003174 -A05H5 -0.995673 0.572363 -0.904235 -A06H6 0.751894 0.799759 0.063710 -A01O1 3.491236 -0.773238 -0.779756 -A02H2 3.460871 0.022888 -0.280821 -A03H3 3.698702 -1.459501 -0.171747 -A01O1 4.448612 -4.063897 -0.705473 -A02H2 4.954338 -3.467400 -0.183835 -A03H3 3.613331 -4.144194 -0.281761 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0035116539 - POLARIZATION ENERGY -0.0002975094 - DISPERSION ENERGY -0.0019051885 - EXCHANGE REPULSION ENERGY 0.0030981677 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0003088866 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922683716 - - TOTAL ENERGY -115.6881701345 - - - ENERGY CHANGE -0.0000014054 - RMS GRADIENT 0.0046668657 - MAXIMUM GRADIENT 0.0130339122 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.694662 -0.002798 0.012194 -A02O2 0.710314 -0.098914 0.030054 -A03H3 -1.022220 0.548908 0.928755 -A04H4 -1.135413 -1.001179 0.002273 -A05H5 -0.992242 0.573631 -0.904832 -A06H6 0.748828 0.801471 0.058440 -A01O1 3.502532 -0.767417 -0.785860 -A02H2 3.460647 0.028041 -0.286693 -A03H3 3.694350 -1.454728 -0.173909 -A01O1 4.451756 -4.073554 -0.705639 -A02H2 4.978259 -3.492783 -0.186819 -A03H3 3.619716 -4.135395 -0.272556 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0034071128 - POLARIZATION ENERGY -0.0002791200 - DISPERSION ENERGY -0.0018675198 - EXCHANGE REPULSION ENERGY 0.0029461945 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002918119 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6920928955 - - TOTAL ENERGY -115.6881780399 - - - ENERGY CHANGE -0.0000079054 - RMS GRADIENT 0.0040089624 - MAXIMUM GRADIENT 0.0097877203 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.694728 -0.002825 0.012276 -A02O2 0.710150 -0.098853 0.030279 -A03H3 -1.022329 0.548863 0.928874 -A04H4 -1.135585 -1.001194 0.002216 -A05H5 -0.992139 0.573717 -0.904829 -A06H6 0.748731 0.801533 0.058189 -A01O1 3.503154 -0.767108 -0.786197 -A02H2 3.460637 0.028293 -0.286994 -A03H3 3.694086 -1.454505 -0.174065 -A01O1 4.451920 -4.074065 -0.705645 -A02H2 4.979485 -3.494126 -0.186973 -A03H3 3.620064 -4.134963 -0.272078 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0034018597 - POLARIZATION ENERGY -0.0002781827 - DISPERSION ENERGY -0.0018655364 - EXCHANGE REPULSION ENERGY 0.0029383714 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002909281 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6920852661 - - TOTAL ENERGY -115.6881796822 - - - ENERGY CHANGE -0.0000016423 - RMS GRADIENT 0.0039798623 - MAXIMUM GRADIENT 0.0096674272 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.690039 -0.004695 0.011907 -A02O2 0.705034 -0.094864 0.031211 -A03H3 -1.024189 0.551662 0.929989 -A04H4 -1.134983 -1.004031 0.001678 -A05H5 -0.994212 0.575800 -0.905202 -A06H6 0.751055 0.797666 0.057777 -A01O1 3.505225 -0.766547 -0.787342 -A02H2 3.460732 0.028145 -0.287184 -A03H3 3.692872 -1.454937 -0.175311 -A01O1 4.452211 -4.075116 -0.705615 -A02H2 4.981467 -3.496486 -0.187204 -A03H3 3.620639 -4.134465 -0.271288 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033920807 - POLARIZATION ENERGY -0.0002723836 - DISPERSION ENERGY -0.0018578641 - EXCHANGE REPULSION ENERGY 0.0029094416 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002877706 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6921081543 - - TOTAL ENERGY -115.6882246502 - - - ENERGY CHANGE -0.0000449680 - RMS GRADIENT 0.0056950719 - MAXIMUM GRADIENT 0.0192437085 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.690793 -0.005162 0.011834 -A02O2 0.704573 -0.096981 0.031426 -A03H3 -1.024618 0.552350 0.929965 -A04H4 -1.134503 -1.004658 0.001509 -A05H5 -0.994739 0.576281 -0.905013 -A06H6 0.752245 0.799812 0.057762 -A01O1 3.505944 -0.766349 -0.787742 -A02H2 3.460762 0.028093 -0.287247 -A03H3 3.692439 -1.455091 -0.175754 -A01O1 4.452312 -4.075484 -0.705604 -A02H2 4.982156 -3.497313 -0.187282 -A03H3 3.620842 -4.134299 -0.271010 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033886383 - POLARIZATION ENERGY -0.0002716633 - DISPERSION ENERGY -0.0018561587 - EXCHANGE REPULSION ENERGY 0.0029015367 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002868061 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922302246 - - TOTAL ENERGY -115.6883546777 - - - ENERGY CHANGE -0.0001300275 - RMS GRADIENT 0.0025517852 - MAXIMUM GRADIENT 0.0061585698 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.691412 -0.006452 0.011657 -A02O2 0.702831 -0.098356 0.032184 -A03H3 -1.025919 0.554503 0.930080 -A04H4 -1.133322 -1.006675 0.001012 -A05H5 -0.996312 0.577839 -0.904638 -A06H6 0.754837 0.801086 0.057550 -A01O1 3.508054 -0.765766 -0.788912 -A02H2 3.460854 0.027937 -0.287433 -A03H3 3.691158 -1.455545 -0.177068 -A01O1 4.452610 -4.076563 -0.705571 -A02H2 4.984171 -3.499736 -0.187510 -A03H3 3.621438 -4.133818 -0.270198 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033785439 - POLARIZATION ENERGY -0.0002685964 - DISPERSION ENERGY -0.0018499843 - EXCHANGE REPULSION ENERGY 0.0028762531 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002838766 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922378540 - - TOTAL ENERGY -115.6883855144 - - - ENERGY CHANGE -0.0000308366 - RMS GRADIENT 0.0024289794 - MAXIMUM GRADIENT 0.0059888309 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.691908 -0.006877 0.011621 -A02O2 0.702350 -0.098548 0.032537 -A03H3 -1.026450 0.555428 0.930030 -A04H4 -1.132780 -1.007563 0.000790 -A05H5 -0.996969 0.578514 -0.904405 -A06H6 0.755780 0.801131 0.057440 -A01O1 3.509033 -0.765493 -0.789456 -A02H2 3.460896 0.027863 -0.287516 -A03H3 3.690552 -1.455760 -0.177690 -A01O1 4.452748 -4.077065 -0.705556 -A02H2 4.985104 -3.500863 -0.187614 -A03H3 3.621717 -4.133601 -0.269820 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033738303 - POLARIZATION ENERGY -0.0002672843 - DISPERSION ENERGY -0.0018470988 - EXCHANGE REPULSION ENERGY 0.0028647422 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002825461 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922378540 - - TOTAL ENERGY -115.6883962107 - - - ENERGY CHANGE -0.0000106963 - RMS GRADIENT 0.0026151426 - MAXIMUM GRADIENT 0.0075699710 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693488 -0.007529 0.011655 -A02O2 0.701508 -0.098835 0.033481 -A03H3 -1.027781 0.557763 0.929594 -A04H4 -1.131306 -1.009916 0.000200 -A05H5 -0.998646 0.580231 -0.903583 -A06H6 0.757825 0.800764 0.057139 -A01O1 3.511794 -0.764713 -0.790994 -A02H2 3.461008 0.027647 -0.287744 -A03H3 3.688795 -1.456379 -0.179485 -A01O1 4.453139 -4.078484 -0.705509 -A02H2 4.987723 -3.504046 -0.187902 -A03H3 3.622510 -4.133012 -0.268751 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033604499 - POLARIZATION ENERGY -0.0002638314 - DISPERSION ENERGY -0.0018392175 - EXCHANGE REPULSION ENERGY 0.0028336410 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002789242 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884104773 - - - ENERGY CHANGE -0.0000142666 - RMS GRADIENT 0.0027971757 - MAXIMUM GRADIENT 0.0093223888 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693809 -0.007566 0.011706 -A02O2 0.701285 -0.098929 0.033722 -A03H3 -1.028126 0.558325 0.929395 -A04H4 -1.130922 -1.010500 0.000050 -A05H5 -0.999074 0.580649 -0.903314 -A06H6 0.758214 0.800612 0.057062 -A01O1 3.512580 -0.764487 -0.791435 -A02H2 3.461037 0.027581 -0.287802 -A03H3 3.688271 -1.456564 -0.180013 -A01O1 4.453250 -4.078890 -0.705495 -A02H2 4.988463 -3.504955 -0.187981 -A03H3 3.622738 -4.132857 -0.268445 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033565930 - POLARIZATION ENERGY -0.0002628608 - DISPERSION ENERGY -0.0018370827 - EXCHANGE REPULSION ENERGY 0.0028252787 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002779376 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922149658 - - TOTAL ENERGY -115.6884109752 - - - ENERGY CHANGE -0.0000004979 - RMS GRADIENT 0.0028221143 - MAXIMUM GRADIENT 0.0095295597 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.693812 -0.007566 0.011707 -A02O2 0.701283 -0.098930 0.033724 -A03H3 -1.028129 0.558330 0.929392 -A04H4 -1.130919 -1.010504 0.000049 -A05H5 -0.999077 0.580652 -0.903311 -A06H6 0.758216 0.800610 0.057061 -A01O1 3.512588 -0.764485 -0.791439 -A02H2 3.461037 0.027580 -0.287802 -A03H3 3.688265 -1.456566 -0.180018 -A01O1 4.453251 -4.078894 -0.705494 -A02H2 4.988471 -3.504964 -0.187982 -A03H3 3.622741 -4.132855 -0.268442 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033565531 - POLARIZATION ENERGY -0.0002628515 - DISPERSION ENERGY -0.0018370620 - EXCHANGE REPULSION ENERGY 0.0028251986 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002779281 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922149658 - - TOTAL ENERGY -115.6884110556 - - - ENERGY CHANGE -0.0000000804 - RMS GRADIENT 0.0028220863 - MAXIMUM GRADIENT 0.0095305705 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.694334 -0.007283 0.011832 -A02O2 0.701712 -0.097843 0.033902 -A03H3 -1.028241 0.558586 0.929067 -A04H4 -1.130666 -1.010800 -0.000038 -A05H5 -0.999244 0.580860 -0.903018 -A06H6 0.757947 0.799152 0.056975 -A01O1 3.513154 -0.764315 -0.791760 -A02H2 3.461064 0.027529 -0.287831 -A03H3 3.687856 -1.456711 -0.180416 -A01O1 4.453331 -4.079189 -0.705483 -A02H2 4.988999 -3.505620 -0.188034 -A03H3 3.622907 -4.132757 -0.268219 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033537133 - POLARIZATION ENERGY -0.0002622706 - DISPERSION ENERGY -0.0018354011 - EXCHANGE REPULSION ENERGY 0.0028193363 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002772503 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922302246 - - TOTAL ENERGY -115.6884320970 - - - ENERGY CHANGE -0.0000210414 - RMS GRADIENT 0.0017178431 - MAXIMUM GRADIENT 0.0049452941 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695575 -0.006664 0.012102 -A02O2 0.702348 -0.097401 0.034258 -A03H3 -1.028561 0.559136 0.928297 -A04H4 -1.130038 -1.011452 -0.000235 -A05H5 -0.999682 0.581287 -0.902310 -A06H6 0.757757 0.797952 0.056839 -A01O1 3.514494 -0.763914 -0.792520 -A02H2 3.461115 0.027404 -0.287901 -A03H3 3.686883 -1.457054 -0.181363 -A01O1 4.453522 -4.079888 -0.705455 -A02H2 4.990248 -3.507172 -0.188157 -A03H3 3.623301 -4.132528 -0.267692 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033469788 - POLARIZATION ENERGY -0.0002610342 - DISPERSION ENERGY -0.0018319655 - EXCHANGE REPULSION ENERGY 0.0028063346 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002756878 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884379692 - - - ENERGY CHANGE -0.0000058723 - RMS GRADIENT 0.0019307497 - MAXIMUM GRADIENT 0.0051637152 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695586 -0.006658 0.012105 -A02O2 0.702352 -0.097402 0.034262 -A03H3 -1.028565 0.559143 0.928289 -A04H4 -1.130031 -1.011460 -0.000238 -A05H5 -0.999688 0.581293 -0.902302 -A06H6 0.757757 0.797944 0.056837 -A01O1 3.514511 -0.763909 -0.792530 -A02H2 3.461116 0.027403 -0.287902 -A03H3 3.686871 -1.457059 -0.181375 -A01O1 4.453524 -4.079896 -0.705455 -A02H2 4.990263 -3.507192 -0.188159 -A03H3 3.623306 -4.132525 -0.267685 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033468947 - POLARIZATION ENERGY -0.0002610176 - DISPERSION ENERGY -0.0018319241 - EXCHANGE REPULSION ENERGY 0.0028061756 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002756685 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884381351 - - - ENERGY CHANGE -0.0000001659 - RMS GRADIENT 0.0019328129 - MAXIMUM GRADIENT 0.0051795175 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695587 -0.006658 0.012105 -A02O2 0.702352 -0.097402 0.034262 -A03H3 -1.028565 0.559143 0.928288 -A04H4 -1.130030 -1.011460 -0.000238 -A05H5 -0.999688 0.581293 -0.902302 -A06H6 0.757757 0.797944 0.056837 -A01O1 3.514512 -0.763909 -0.792530 -A02H2 3.461116 0.027403 -0.287902 -A03H3 3.686870 -1.457059 -0.181375 -A01O1 4.453524 -4.079897 -0.705455 -A02H2 4.990264 -3.507193 -0.188159 -A03H3 3.623306 -4.132525 -0.267685 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033468913 - POLARIZATION ENERGY -0.0002610169 - DISPERSION ENERGY -0.0018319224 - EXCHANGE REPULSION ENERGY 0.0028061692 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002756677 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884381417 - - - ENERGY CHANGE -0.0000000066 - RMS GRADIENT 0.0019327715 - MAXIMUM GRADIENT 0.0051794010 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695587 -0.006657 0.012105 -A02O2 0.702352 -0.097402 0.034262 -A03H3 -1.028565 0.559143 0.928288 -A04H4 -1.130030 -1.011460 -0.000238 -A05H5 -0.999688 0.581293 -0.902302 -A06H6 0.757757 0.797944 0.056837 -A01O1 3.514512 -0.763909 -0.792530 -A02H2 3.461116 0.027403 -0.287902 -A03H3 3.686870 -1.457059 -0.181375 -A01O1 4.453524 -4.079897 -0.705455 -A02H2 4.990264 -3.507193 -0.188159 -A03H3 3.623306 -4.132525 -0.267685 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033468908 - POLARIZATION ENERGY -0.0002610167 - DISPERSION ENERGY -0.0018319222 - EXCHANGE REPULSION ENERGY 0.0028061683 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002756676 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884381427 - - - ENERGY CHANGE -0.0000000010 - RMS GRADIENT 0.0019327623 - MAXIMUM GRADIENT 0.0051793766 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695770 -0.006539 0.012168 -A02O2 0.702264 -0.097992 0.034347 -A03H3 -1.028711 0.559306 0.928092 -A04H4 -1.129843 -1.011629 -0.000293 -A05H5 -0.999856 0.581412 -0.902108 -A06H6 0.757867 0.798361 0.056818 -A01O1 3.514929 -0.763783 -0.792768 -A02H2 3.461128 0.027362 -0.287923 -A03H3 3.686559 -1.457168 -0.181675 -A01O1 4.453584 -4.080115 -0.705446 -A02H2 4.990651 -3.507676 -0.188196 -A03H3 3.623429 -4.132458 -0.267520 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033447806 - POLARIZATION ENERGY -0.0002605982 - DISPERSION ENERGY -0.0018310184 - EXCHANGE REPULSION ENERGY 0.0028024139 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002751961 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884422135 - - - ENERGY CHANGE -0.0000040707 - RMS GRADIENT 0.0015395119 - MAXIMUM GRADIENT 0.0049638497 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695776 -0.006534 0.012171 -A02O2 0.702260 -0.098006 0.034352 -A03H3 -1.028718 0.559314 0.928083 -A04H4 -1.129835 -1.011638 -0.000296 -A05H5 -0.999864 0.581418 -0.902099 -A06H6 0.757870 0.798367 0.056817 -A01O1 3.514950 -0.763777 -0.792780 -A02H2 3.461129 0.027360 -0.287924 -A03H3 3.686544 -1.457174 -0.181690 -A01O1 4.453587 -4.080126 -0.705445 -A02H2 4.990670 -3.507700 -0.188198 -A03H3 3.623436 -4.132455 -0.267512 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033446746 - POLARIZATION ENERGY -0.0002605751 - DISPERSION ENERGY -0.0018309694 - EXCHANGE REPULSION ENERGY 0.0028022193 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002751722 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884424179 - - - ENERGY CHANGE -0.0000002045 - RMS GRADIENT 0.0015356262 - MAXIMUM GRADIENT 0.0049639716 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695776 -0.006534 0.012171 -A02O2 0.702260 -0.098006 0.034352 -A03H3 -1.028719 0.559315 0.928083 -A04H4 -1.129834 -1.011638 -0.000296 -A05H5 -0.999864 0.581419 -0.902099 -A06H6 0.757870 0.798367 0.056817 -A01O1 3.514950 -0.763777 -0.792780 -A02H2 3.461129 0.027360 -0.287924 -A03H3 3.686543 -1.457174 -0.181691 -A01O1 4.453587 -4.080126 -0.705445 -A02H2 4.990670 -3.507700 -0.188198 -A03H3 3.623436 -4.132455 -0.267512 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033446724 - POLARIZATION ENERGY -0.0002605746 - DISPERSION ENERGY -0.0018309684 - EXCHANGE REPULSION ENERGY 0.0028022153 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002751717 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884424222 - - - ENERGY CHANGE -0.0000000043 - RMS GRADIENT 0.0015355770 - MAXIMUM GRADIENT 0.0049639742 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695776 -0.006534 0.012171 -A02O2 0.702260 -0.098006 0.034352 -A03H3 -1.028719 0.559315 0.928083 -A04H4 -1.129834 -1.011638 -0.000296 -A05H5 -0.999864 0.581419 -0.902099 -A06H6 0.757870 0.798367 0.056817 -A01O1 3.514950 -0.763777 -0.792780 -A02H2 3.461129 0.027360 -0.287924 -A03H3 3.686543 -1.457174 -0.181691 -A01O1 4.453587 -4.080126 -0.705445 -A02H2 4.990670 -3.507701 -0.188198 -A03H3 3.623436 -4.132455 -0.267512 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033446723 - POLARIZATION ENERGY -0.0002605745 - DISPERSION ENERGY -0.0018309683 - EXCHANGE REPULSION ENERGY 0.0028022151 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002751717 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884424223 - - - ENERGY CHANGE -0.0000000001 - RMS GRADIENT 0.0015355736 - MAXIMUM GRADIENT 0.0049639743 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01C1 -0.695776 -0.006534 0.012171 -A02O2 0.702260 -0.098006 0.034352 -A03H3 -1.028719 0.559315 0.928083 -A04H4 -1.129834 -1.011638 -0.000296 -A05H5 -0.999864 0.581419 -0.902099 -A06H6 0.757870 0.798367 0.056817 -A01O1 3.514950 -0.763777 -0.792780 -A02H2 3.461129 0.027360 -0.287924 -A03H3 3.686543 -1.457174 -0.181691 -A01O1 4.453587 -4.080126 -0.705445 -A02H2 4.990670 -3.507701 -0.188198 -A03H3 3.623436 -4.132455 -0.267512 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0033446723 - POLARIZATION ENERGY -0.0002605745 - DISPERSION ENERGY -0.0018309683 - EXCHANGE REPULSION ENERGY 0.0028022151 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002751717 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -115.6922225952 - - TOTAL ENERGY -115.6884424223 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0015355736 - MAXIMUM GRADIENT 0.0049639743 - - - -L-BFGS-B is unable to make an optimization step - -OPTIMIZATION HAS NOT CONVERGED -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:44 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_gas_gtest.out.x b/tests/torch_gas_gtest.out.x deleted file mode 100644 index 5a16ed50..00000000 --- a/tests/torch_gas_gtest.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3884 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_gas_gtest.out.y b/tests/torch_gas_gtest.out.y deleted file mode 100644 index 6fe59dd8..00000000 --- a/tests/torch_gas_gtest.out.y +++ /dev/null @@ -1,132 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:44 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3884 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3884295676 - - TOTAL ENERGY -76.3884295676 - - - REFERENCE ENERGY -76.3884295676 - COMPUTED ENERGY -76.3884295676 MATCH - - - COMPUTING NUMERICAL GRADIENT - - -TESTING GRADIENTS ON EFP FRAGMENTS - -TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS - -A A0001 -5.62770832E-03 -4.68052146E-03 -7.31447247E-03 -N A0001 -5.62570790E-03 -4.67995815E-03 -7.31268102E-03 MATCH - -A A0002 3.06776776E-04 3.91383924E-03 1.24481663E-03 -N A0002 3.09253763E-04 3.91212171E-03 1.24761100E-03 MATCH - -A A0003 5.32093154E-03 7.66682217E-04 6.06965585E-03 -N A0003 5.32138248E-03 7.69314939E-04 6.06507002E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:44 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_gas_opt.out.x b/tests/torch_gas_opt.out.x deleted file mode 100644 index e3258eda..00000000 --- a/tests/torch_gas_opt.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_gas_opt.out.y b/tests/torch_gas_opt.out.y deleted file mode 100644 index e86847d5..00000000 --- a/tests/torch_gas_opt.out.y +++ /dev/null @@ -1,295 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:44 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3884295676 - - TOTAL ENERGY -76.3884295676 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0045920528 - MAXIMUM GRADIENT 0.0073144725 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.810658 2.667782 0.005930 -A02H -1.617154 1.719557 0.000933 -A03H -2.469809 2.769809 -0.700415 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3884999243 - - TOTAL ENERGY -76.3884999243 - - - ENERGY CHANGE -0.0000703568 - RMS GRADIENT 0.0025530894 - MAXIMUM GRADIENT 0.0040036860 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.812211 2.667209 0.004077 -A02H -1.617392 1.720480 0.000882 -A03H -2.468017 2.769460 -0.698511 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3885283455 - - TOTAL ENERGY -76.3885283455 - - - ENERGY CHANGE -0.0000284212 - RMS GRADIENT 0.0004580387 - MAXIMUM GRADIENT 0.0007597421 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.812144 2.667339 0.004181 -A02H -1.617718 1.720774 0.000589 -A03H -2.467758 2.769036 -0.698322 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3885300703 - - TOTAL ENERGY -76.3885300703 - - - ENERGY CHANGE -0.0000017248 - RMS GRADIENT 0.0003481415 - MAXIMUM GRADIENT 0.0005848676 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.811781 2.668420 0.004834 -A02H -1.618818 1.721253 -0.000518 -A03H -2.467021 2.767476 -0.697867 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3885323381 - - TOTAL ENERGY -76.3885323381 - - - ENERGY CHANGE -0.0000022678 - RMS GRADIENT 0.0002777571 - MAXIMUM GRADIENT 0.0005255550 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.811668 2.668215 0.004911 -A02H -1.618897 1.721496 -0.000550 -A03H -2.467055 2.767438 -0.697913 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - ML ENERGY -76.3885325979 - - TOTAL ENERGY -76.3885325979 - - - ENERGY CHANGE -0.0000002598 - RMS GRADIENT 0.0000506026 - MAXIMUM GRADIENT 0.0000760749 - - - -OPTIMIZATION CONVERGED IN 5 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:45 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_mm_gtest_1.out.x b/tests/torch_mm_gtest_1.out.x deleted file mode 100644 index 9ed0818a..00000000 --- a/tests/torch_mm_gtest_1.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3938 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_1.out.y b/tests/torch_mm_gtest_1.out.y deleted file mode 100644 index 7e7c6bc7..00000000 --- a/tests/torch_mm_gtest_1.out.y +++ /dev/null @@ -1,1160 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:45 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3938 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 8.45443985E-04 -1.88866531E-03 2.11929555E-03 -TORQUE 6.35533920E-03 -9.87571897E-04 -4.96976710E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -TORQUE 5.65932528E-03 9.87571897E-04 1.76794342E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0056201495 - LJ ENERGY 0.0002780347 - - ML ENERGY -76.3884295676 - - TOTAL ENERGY -76.3937716824 - - - REFERENCE ENERGY -76.3937716824 - COMPUTED ENERGY -76.3937716824 MATCH - - - COMPUTING NUMERICAL GRADIENT - - -TESTING GRADIENTS ON EFP FRAGMENTS - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.816220 5.663988 0.000000 -A02H -1.617905 4.722730 0.001942 -A03H -2.466495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.814220 5.663988 0.000000 -A02H -1.615905 4.722730 0.001942 -A03H -2.464495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.662988 0.000000 -A02H -1.616905 4.721730 0.001942 -A03H -2.465495 5.769431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.664988 0.000000 -A02H -1.616905 4.723730 0.001942 -A03H -2.465495 5.771431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 -0.001000 -A02H -1.616905 4.722730 0.000942 -A03H -2.465495 5.770431 -0.696494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.001000 -A02H -1.616905 4.722730 0.002942 -A03H -2.465495 5.770431 -0.694494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.814754 5.663733 0.000000 -A02H -1.625861 4.720538 0.001942 -A03H -2.463932 5.776673 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815688 5.664239 0.000000 -A02H -1.607971 4.725010 0.001942 -A03H -2.466995 5.764173 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815602 5.663908 0.000341 -A02H -1.617306 4.722646 0.002300 -A03H -2.459039 5.771779 -0.701266 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.814842 5.664067 -0.000345 -A02H -1.616508 4.722813 0.001580 -A03H -2.471895 5.769094 -0.689657 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815590 5.664438 -0.000306 -A02H -1.611054 4.724554 0.008843 -A03H -2.465472 5.761468 -0.697542 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.814852 5.663534 0.000302 -A02H -1.622778 4.720995 -0.004963 -A03H -2.465455 5.779378 -0.693381 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005628 -0.004681 -0.007314 - 1 0.000307 0.003914 0.001245 - 1 0.005321 0.000767 0.006070 ------------------------------------------------------------- - - Torch energy -76.388430 - -A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -N F0002 -8.45443414E-04 1.88866178E-03 -2.11929638E-03 MATCH -A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 -N D0002 1.76309133E-04 -1.90168475E-04 4.18507882E-03 MATCH - -TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS - GEOMETRY (ANGSTROMS) - -A01O -1.816220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.816220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.006190 -0.004432 -0.007899 - 1 0.000387 0.003690 0.001288 - 1 0.005803 0.000742 0.006610 ------------------------------------------------------------- - - Torch energy -76.388418 - - GEOMETRY (ANGSTROMS) - -A01O -1.814220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.814220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005067 -0.004927 -0.006733 - 1 0.000227 0.004137 0.001201 - 1 0.004840 0.000790 0.005532 ------------------------------------------------------------- - - Torch energy -76.388440 - - -Atom 0, coord 0 displacement, energies: -76.39375989 -76.39378244 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.662988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.662988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005376 -0.005734 -0.007284 - 1 0.000181 0.004851 0.001324 - 1 0.005195 0.000883 0.005960 ------------------------------------------------------------- - - Torch energy -76.388420 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.664988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.664988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005878 -0.003609 -0.007341 - 1 0.000438 0.002956 0.001167 - 1 0.005440 0.000654 0.006173 ------------------------------------------------------------- - - Torch energy -76.388437 - - -Atom 0, coord 1 displacement, energies: -76.39374750 -76.39379391 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.001000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 -0.001000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.006212 -0.004650 -0.007937 - 1 0.000374 0.003881 0.001305 - 1 0.005838 0.000769 0.006632 ------------------------------------------------------------- - - Torch energy -76.388415 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.001000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.001000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005046 -0.004709 -0.006693 - 1 0.000240 0.003945 0.001184 - 1 0.004806 0.000764 0.005509 ------------------------------------------------------------- - - Torch energy -76.388443 - - -Atom 0, coord 2 displacement, energies: -76.39376099 -76.39378123 - -A A0001 -5.96791078E-03 -1.22810860E-02 -5.35834036E-03 -N A0001 -5.96591078E-03 -1.22805222E-02 -5.35654803E-03 MATCH - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.617905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.617905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005548 -0.004803 -0.007248 - 1 0.000212 0.004120 0.001182 - 1 0.005336 0.000683 0.006065 ------------------------------------------------------------- - - Torch energy -76.388430 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.615905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.615905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005708 -0.004557 -0.007381 - 1 0.000403 0.003706 0.001308 - 1 0.005305 0.000850 0.006074 ------------------------------------------------------------- - - Torch energy -76.388429 - - -Atom 1, coord 0 displacement, energies: -76.39377174 -76.39377150 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.721730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.721730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005856 -0.003720 -0.007344 - 1 0.000524 0.002938 0.001259 - 1 0.005332 0.000782 0.006085 ------------------------------------------------------------- - - Torch energy -76.388436 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.723730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.723730 0.001942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005400 -0.005618 -0.007281 - 1 0.000097 0.004863 0.001233 - 1 0.005303 0.000755 0.006048 ------------------------------------------------------------- - - Torch energy -76.388421 - - -Atom 1, coord 1 displacement, energies: -76.39378165 -76.39375994 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.000942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.000942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005584 -0.004601 -0.007254 - 1 0.000244 0.003924 0.001182 - 1 0.005340 0.000676 0.006072 ------------------------------------------------------------- - - Torch energy -76.388432 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.002942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.002942 - 1 -2.465495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005671 -0.004759 -0.007375 - 1 0.000370 0.003902 0.001307 - 1 0.005302 0.000857 0.006067 ------------------------------------------------------------- - - Torch energy -76.388427 - - -Atom 1, coord 2 displacement, energies: -76.39377314 -76.39377015 - -A A0002 6.11352568E-05 5.74657343E-03 7.87570471E-04 -N A0002 6.36121764E-05 5.74485725E-03 7.90364750E-04 MATCH - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.466495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.466495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005147 -0.004804 -0.006800 - 1 0.000322 0.003930 0.001264 - 1 0.004824 0.000874 0.005536 ------------------------------------------------------------- - - Torch energy -76.388439 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.464495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.464495 2.770431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.006110 -0.004555 -0.007832 - 1 0.000291 0.003897 0.001226 - 1 0.005818 0.000659 0.006606 ------------------------------------------------------------- - - Torch energy -76.388419 - - -Atom 2, coord 0 displacement, energies: -76.39378399 -76.39375847 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.769431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.769431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005652 -0.004565 -0.007312 - 1 0.000223 0.003925 0.001154 - 1 0.005428 0.000640 0.006157 ------------------------------------------------------------- - - Torch energy -76.388431 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.771431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.771431 -0.695494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005603 -0.004796 -0.007317 - 1 0.000391 0.003902 0.001335 - 1 0.005213 0.000894 0.005981 ------------------------------------------------------------- - - Torch energy -76.388428 - - -Atom 2, coord 1 displacement, energies: -76.39378036 -76.39376279 - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.696494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.696494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005090 -0.004789 -0.006754 - 1 0.000303 0.003934 0.001247 - 1 0.004787 0.000854 0.005507 ------------------------------------------------------------- - - Torch energy -76.388441 - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.694494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.663988 0.000000 - 1 -1.616905 1.722730 0.001942 - 1 -2.465495 2.770431 -0.694494 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.006168 -0.004571 -0.007877 - 1 0.000311 0.003893 0.001243 - 1 0.005857 0.000679 0.006634 ------------------------------------------------------------- - - Torch energy -76.388418 - - -Atom 2, coord 2 displacement, energies: -76.39378381 -76.39375855 - -A A0003 6.75221951E-03 4.64584723E-03 6.69006544E-03 -N A0003 6.75267036E-03 4.64848163E-03 6.68547966E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_gtest_2.out.x b/tests/torch_mm_gtest_2.out.x deleted file mode 100644 index 2c7b8f4f..00000000 --- a/tests/torch_mm_gtest_2.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3761 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_2.out.y b/tests/torch_mm_gtest_2.out.y deleted file mode 100644 index 6d9cc867..00000000 --- a/tests/torch_mm_gtest_2.out.y +++ /dev/null @@ -1,140 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:45 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3761 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: Custom model using AEV + electrostatic potential -The location of NN potential is: ../nnlib/ -AEV loaded from: ../nnlib/aev_scripted.pt -Custom model loaded from: ../nnlib/custom_model_script.pt - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0002780347 - - ML ENERGY -76.3763809204 - - TOTAL ENERGY -76.3761028857 - - - REFERENCE ENERGY -76.3761028857 - COMPUTED ENERGY -76.3761028857 MATCH - - - COMPUTING NUMERICAL GRADIENT - - -TESTING GRADIENTS ON EFP FRAGMENTS -A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -N F0002 7.76846310E-06 -4.23532724E-03 1.83598892E-06 DOES NOT MATCH -A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 -N D0002 -8.48820831E-04 7.26961017E-04 -1.93745435E-04 DOES NOT MATCH - -TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS - -A A0001 3.52228941E-02 4.86947112E-02 5.43569729E-02 -N A0001 3.43134096E-02 5.67428210E-02 5.24876709E-02 DOES NOT MATCH - -A A0002 1.15026542E-02 -6.02721083E-02 -1.80932036E-03 -N A0002 1.21120809E-02 -6.25816712E-02 -2.01864911E-03 DOES NOT MATCH - -A A0003 -4.58801043E-02 9.68873376E-03 -5.04283531E-02 -N A0003 -4.64332590E-02 8.05552662E-03 -5.04708577E-02 DOES NOT MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:45 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_gtest_3.out.x b/tests/torch_mm_gtest_3.out.x deleted file mode 100644 index 60019c45..00000000 --- a/tests/torch_mm_gtest_3.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3938 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_gtest_3.out.y b/tests/torch_mm_gtest_3.out.y deleted file mode 100644 index f6f2211e..00000000 --- a/tests/torch_mm_gtest_3.out.y +++ /dev/null @@ -1,139 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:46 2025 - -SIMULATION SETTINGS - -run_type gtest -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -76.3938 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 0.000000 -A02H -1.616905 1.722730 0.001942 -A03H -2.465495 2.770431 -0.695494 -A01O -1.815220 5.663988 0.000000 -A02H -1.616905 4.722730 0.001942 -A03H -2.465495 5.770431 -0.695494 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0056201495 - LJ ENERGY 0.0002780347 - - ML ENERGY -76.3884295676 - - TOTAL ENERGY -76.3937716824 - - - REFERENCE ENERGY -76.3937716824 - COMPUTED ENERGY -76.3937716824 MATCH - - - COMPUTING NUMERICAL GRADIENT - - -TESTING GRADIENTS ON EFP FRAGMENTS -A F0002 -8.45443985E-04 1.88866531E-03 -2.11929555E-03 -N F0002 -8.45443414E-04 1.88866178E-03 -2.11929638E-03 MATCH -A D0002 1.76794342E-04 -1.90153531E-04 4.18483442E-03 -N D0002 1.76309133E-04 -1.90168475E-04 4.18507882E-03 MATCH - -TESTING GRADIENTS ON SPECIAL FRAGMENT ATOMS - -A A0001 -4.79660461E-03 -8.30439319E-03 -3.14161553E-03 -N A0001 -5.96591078E-03 -1.22805222E-02 -5.35654803E-03 DOES NOT MATCH - -A A0002 -6.76513572E-04 3.46303741E-03 -5.57374877E-04 -N A0002 6.36121764E-05 5.74485725E-03 7.90364750E-04 DOES NOT MATCH - -A A0003 6.31856216E-03 2.95269046E-03 5.81828595E-03 -N A0003 6.75267036E-03 4.64848163E-03 6.68547966E-03 DOES NOT MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_1.out.x b/tests/torch_mm_opt_1.out.x deleted file mode 100644 index 17de0bb3..00000000 --- a/tests/torch_mm_opt_1.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 1 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_1.out.y b/tests/torch_mm_opt_1.out.y deleted file mode 100644 index fbd362b9..00000000 --- a/tests/torch_mm_opt_1.out.y +++ /dev/null @@ -1,2327 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:46 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 1 -enable_torch true -enable_elpot false -opt_special_frag 0 -torch_nn ani1.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani1.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI1x_saved2.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0058237165 - LJ ENERGY 0.0002791012 - - ML ENERGY -76.3883504657 - - TOTAL ENERGY -76.3938950811 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0101329175 - MAXIMUM GRADIENT 0.0169335900 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.820555 5.670795 -0.005344 -A02H -1.615353 4.717436 0.004110 -A03H -2.472434 5.737190 -0.710722 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0061159010 - LJ ENERGY 0.0002490076 - - ML ENERGY -76.3884210171 - - TOTAL ENERGY -76.3942879104 - - - ENERGY CHANGE -0.0003928294 - RMS GRADIENT 0.0019368427 - MAXIMUM GRADIENT 0.0041007198 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.819958 5.669844 -0.005804 -A02H -1.615028 4.716938 0.005902 -A03H -2.473013 5.737671 -0.711119 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0061216510 - LJ ENERGY 0.0002529581 - - ML ENERGY -76.3884429516 - - TOTAL ENERGY -76.3943116445 - - - ENERGY CHANGE -0.0000237340 - RMS GRADIENT 0.0015915609 - MAXIMUM GRADIENT 0.0037586558 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.816219 5.664377 -0.010639 -A02H -1.613592 4.712246 0.019645 -A03H -2.475240 5.739475 -0.712030 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0062208626 - LJ ENERGY 0.0002757613 - - ML ENERGY -76.3884608703 - - TOTAL ENERGY -76.3944059716 - - - ENERGY CHANGE -0.0000943272 - RMS GRADIENT 0.0013467635 - MAXIMUM GRADIENT 0.0020789874 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.810290 5.662336 -0.013492 -A02H -1.615781 4.707753 0.031348 -A03H -2.475576 5.736156 -0.711725 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0063320789 - LJ ENERGY 0.0002840139 - - ML ENERGY -76.3884229012 - - TOTAL ENERGY -76.3944709661 - - - ENERGY CHANGE -0.0000649945 - RMS GRADIENT 0.0018294971 - MAXIMUM GRADIENT 0.0029075111 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.776939 5.648520 -0.032253 -A02H -1.632784 4.687300 0.096710 -A03H -2.471611 5.711596 -0.704233 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0068747222 - LJ ENERGY 0.0003425693 - - ML ENERGY -76.3882056590 - - TOTAL ENERGY -76.3947378119 - - - ENERGY CHANGE -0.0002668458 - RMS GRADIENT 0.0032825033 - MAXIMUM GRADIENT 0.0049791382 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.750320 5.635626 -0.043637 -A02H -1.648637 4.676885 0.140251 -A03H -2.465266 5.686712 -0.693918 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0071287427 - LJ ENERGY 0.0004011678 - - ML ENERGY -76.3882249150 - - TOTAL ENERGY -76.3949524899 - - - ENERGY CHANGE -0.0002146780 - RMS GRADIENT 0.0031583735 - MAXIMUM GRADIENT 0.0048675094 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.715297 5.601650 -0.049722 -A02H -1.659781 4.663901 0.190467 -A03H -2.451584 5.641576 -0.665502 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0072752701 - LJ ENERGY 0.0005811040 - - ML ENERGY -76.3884804271 - - TOTAL ENERGY -76.3951745931 - - - ENERGY CHANGE -0.0002221033 - RMS GRADIENT 0.0036966656 - MAXIMUM GRADIENT 0.0066889458 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.699859 5.593874 -0.053588 -A02H -1.666701 4.656787 0.212616 -A03H -2.448303 5.625867 -0.658386 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0074098021 - LJ ENERGY 0.0006243596 - - ML ENERGY -76.3884508734 - - TOTAL ENERGY -76.3952363160 - - - ENERGY CHANGE -0.0000617228 - RMS GRADIENT 0.0013159072 - MAXIMUM GRADIENT 0.0022034819 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.699289 5.593777 -0.050682 -A02H -1.664738 4.655532 0.209694 -A03H -2.448556 5.623940 -0.657229 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0074200447 - LJ ENERGY 0.0006250680 - - ML ENERGY -76.3884635422 - - TOTAL ENERGY -76.3952585189 - - - ENERGY CHANGE -0.0000222029 - RMS GRADIENT 0.0011270419 - MAXIMUM GRADIENT 0.0026577316 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.698516 5.591569 -0.040924 -A02H -1.654773 4.648243 0.200884 -A03H -2.448382 5.616740 -0.651087 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0075209870 - LJ ENERGY 0.0006394090 - - ML ENERGY -76.3884420706 - - TOTAL ENERGY -76.3953236486 - - - ENERGY CHANGE -0.0000651297 - RMS GRADIENT 0.0017948535 - MAXIMUM GRADIENT 0.0028123058 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.695746 5.581101 -0.020009 -A02H -1.629095 4.627438 0.186782 -A03H -2.445853 5.597029 -0.632602 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0078316699 - LJ ENERGY 0.0007081420 - - ML ENERGY -76.3883192310 - - TOTAL ENERGY -76.3954427589 - - - ENERGY CHANGE -0.0001191103 - RMS GRADIENT 0.0028710341 - MAXIMUM GRADIENT 0.0044885633 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.676480 5.544282 0.010238 -A02H -1.586829 4.584691 0.191011 -A03H -2.438272 5.549851 -0.591948 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0084436290 - LJ ENERGY 0.0009776681 - - ML ENERGY -76.3881778003 - - TOTAL ENERGY -76.3956437612 - - - ENERGY CHANGE -0.0002010023 - RMS GRADIENT 0.0042786442 - MAXIMUM GRADIENT 0.0064909301 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.610363 5.428924 0.078653 -A02H -1.482771 4.466176 0.235721 -A03H -2.411827 5.412489 -0.473697 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0102545555 - LJ ENERGY 0.0022412113 - - ML ENERGY -76.3879740186 - - TOTAL ENERGY -76.3959873628 - - - ENERGY CHANGE -0.0003436016 - RMS GRADIENT 0.0049729109 - MAXIMUM GRADIENT 0.0077096418 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.610006 5.428348 0.080967 -A02H -1.480461 4.463328 0.234323 -A03H -2.408654 5.410806 -0.468683 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0103403447 - LJ ENERGY 0.0022502036 - - ML ENERGY -76.3879166696 - - TOTAL ENERGY -76.3960068108 - - - ENERGY CHANGE -0.0000194479 - RMS GRADIENT 0.0042366282 - MAXIMUM GRADIENT 0.0082985372 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.609836 5.425944 0.073845 -A02H -1.485824 4.467848 0.243161 -A03H -2.407572 5.416858 -0.470559 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0102226802 - LJ ENERGY 0.0022854567 - - ML ENERGY -76.3881854325 - - TOTAL ENERGY -76.3961226560 - - - ENERGY CHANGE -0.0001158452 - RMS GRADIENT 0.0015261019 - MAXIMUM GRADIENT 0.0028311427 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.613484 5.421241 0.076052 -A02H -1.476787 4.465049 0.240769 -A03H -2.408857 5.422235 -0.468994 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0101994087 - LJ ENERGY 0.0023614441 - - ML ENERGY -76.3883165236 - - TOTAL ENERGY -76.3961544882 - - - ENERGY CHANGE -0.0000318322 - RMS GRADIENT 0.0006594225 - MAXIMUM GRADIENT 0.0014227475 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.611362 5.424633 0.071294 -A02H -1.483366 4.467941 0.246314 -A03H -2.408721 5.426334 -0.471112 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0101880133 - LJ ENERGY 0.0023076692 - - ML ENERGY -76.3882849192 - - TOTAL ENERGY -76.3961652633 - - - ENERGY CHANGE -0.0000107751 - RMS GRADIENT 0.0006310302 - MAXIMUM GRADIENT 0.0012577378 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.603875 5.422828 0.070535 -A02H -1.485840 4.466245 0.254038 -A03H -2.405900 5.426873 -0.464777 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0102389148 - LJ ENERGY 0.0023275972 - - ML ENERGY -76.3882703347 - - TOTAL ENERGY -76.3961816523 - - - ENERGY CHANGE -0.0000163890 - RMS GRADIENT 0.0007020056 - MAXIMUM GRADIENT 0.0010949568 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.573917 5.419978 0.079398 -A02H -1.486399 4.461535 0.267996 -A03H -2.392669 5.444529 -0.430381 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0103535259 - LJ ENERGY 0.0023328957 - - ML ENERGY -76.3882522847 - - TOTAL ENERGY -76.3962729149 - - - ENERGY CHANGE -0.0000912627 - RMS GRADIENT 0.0007912741 - MAXIMUM GRADIENT 0.0016490935 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.504949 5.405231 0.110874 -A02H -1.470003 4.439846 0.293826 -A03H -2.361111 5.480527 -0.340581 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0107552431 - LJ ENERGY 0.0024512250 - - ML ENERGY -76.3881282735 - - TOTAL ENERGY -76.3964322917 - - - ENERGY CHANGE -0.0001593767 - RMS GRADIENT 0.0033363276 - MAXIMUM GRADIENT 0.0063216533 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.431748 5.398661 0.160510 -A02H -1.443273 4.423898 0.297419 -A03H -2.318618 5.547529 -0.228091 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0110042837 - LJ ENERGY 0.0023844224 - - ML ENERGY -76.3879717266 - - TOTAL ENERGY -76.3965915879 - - - ENERGY CHANGE -0.0001592962 - RMS GRADIENT 0.0070912695 - MAXIMUM GRADIENT 0.0141497083 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.426726 5.407766 0.190142 -A02H -1.424227 4.428645 0.264772 -A03H -2.300898 5.584146 -0.193477 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0108497009 - LJ ENERGY 0.0022096041 - - ML ENERGY -76.3882625786 - - TOTAL ENERGY -76.3969026755 - - - ENERGY CHANGE -0.0003110876 - RMS GRADIENT 0.0028635697 - MAXIMUM GRADIENT 0.0055548704 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.368841 5.393967 0.238372 -A02H -1.391206 4.404452 0.266336 -A03H -2.255562 5.615158 -0.087305 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0113095911 - LJ ENERGY 0.0022458420 - - ML ENERGY -76.3879795609 - - TOTAL ENERGY -76.3970433100 - - - ENERGY CHANGE -0.0001406345 - RMS GRADIENT 0.0044686389 - MAXIMUM GRADIENT 0.0089257856 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.317430 5.364971 0.273994 -A02H -1.362713 4.378265 0.285239 -A03H -2.212468 5.604827 0.006557 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0117852450 - LJ ENERGY 0.0025156016 - - ML ENERGY -76.3880586609 - - TOTAL ENERGY -76.3973283043 - - - ENERGY CHANGE -0.0002849943 - RMS GRADIENT 0.0030128473 - MAXIMUM GRADIENT 0.0062696506 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.267021 5.342076 0.308252 -A02H -1.336876 4.356854 0.300335 -A03H -2.174141 5.610272 0.094510 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0121221323 - LJ ENERGY 0.0026829633 - - ML ENERGY -76.3880578972 - - TOTAL ENERGY -76.3974970662 - - - ENERGY CHANGE -0.0001687619 - RMS GRADIENT 0.0033535586 - MAXIMUM GRADIENT 0.0059072425 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.201093 5.305772 0.355587 -A02H -1.297437 4.324665 0.322876 -A03H -2.119991 5.603414 0.215336 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0126079633 - LJ ENERGY 0.0029811348 - - ML ENERGY -76.3880340963 - - TOTAL ENERGY -76.3976609249 - - - ENERGY CHANGE -0.0001638587 - RMS GRADIENT 0.0052748496 - MAXIMUM GRADIENT 0.0103476681 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.159400 5.271231 0.390013 -A02H -1.262457 4.298874 0.343254 -A03H -2.079707 5.574405 0.299682 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129364936 - LJ ENERGY 0.0033601090 - - ML ENERGY -76.3882857118 - - TOTAL ENERGY -76.3978620964 - - - ENERGY CHANGE -0.0002011715 - RMS GRADIENT 0.0045660897 - MAXIMUM GRADIENT 0.0078528584 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.079540 5.223173 0.466599 -A02H -1.194666 4.251906 0.362282 -A03H -1.999853 5.547971 0.466182 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0135668134 - LJ ENERGY 0.0036744841 - - ML ENERGY -76.3881567115 - - TOTAL ENERGY -76.3980490408 - - - ENERGY CHANGE -0.0001869444 - RMS GRADIENT 0.0051392815 - MAXIMUM GRADIENT 0.0102057490 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.023372 5.188333 0.520155 -A02H -1.144055 4.216372 0.392632 -A03H -1.935204 5.493909 0.582241 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0141596259 - LJ ENERGY 0.0038476109 - - ML ENERGY -76.3880386095 - - TOTAL ENERGY -76.3983506245 - - - ENERGY CHANGE -0.0003015837 - RMS GRADIENT 0.0023321958 - MAXIMUM GRADIENT 0.0052580001 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.968345 5.154103 0.564251 -A02H -1.102936 4.184538 0.420778 -A03H -1.881177 5.458288 0.688502 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0145235757 - LJ ENERGY 0.0040044483 - - ML ENERGY -76.3879427373 - - TOTAL ENERGY -76.3984618647 - - - ENERGY CHANGE -0.0001112402 - RMS GRADIENT 0.0030383059 - MAXIMUM GRADIENT 0.0065111947 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.907364 5.114835 0.617017 -A02H -1.051860 4.151275 0.455345 -A03H -1.815238 5.412148 0.810941 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0147215915 - LJ ENERGY 0.0041075911 - - ML ENERGY -76.3879389655 - - TOTAL ENERGY -76.3985529658 - - - ENERGY CHANGE -0.0000911012 - RMS GRADIENT 0.0043365132 - MAXIMUM GRADIENT 0.0087101280 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.879769 5.101007 0.646034 -A02H -1.025292 4.144806 0.472653 -A03H -1.778254 5.391830 0.868914 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0145580194 - LJ ENERGY 0.0039913775 - - ML ENERGY -76.3881545368 - - TOTAL ENERGY -76.3987211788 - - - ENERGY CHANGE -0.0001682129 - RMS GRADIENT 0.0023518661 - MAXIMUM GRADIENT 0.0045695943 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.765645 5.047504 0.769414 -A02H -0.919885 4.106328 0.520785 -A03H -1.634424 5.329230 1.110353 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0140765868 - LJ ENERGY 0.0033497753 - - ML ENERGY -76.3881096452 - - TOTAL ENERGY -76.3988364568 - - - ENERGY CHANGE -0.0001152781 - RMS GRADIENT 0.0048058324 - MAXIMUM GRADIENT 0.0080023679 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.740101 5.064086 0.786155 -A02H -0.918941 4.125808 0.546167 -A03H -1.595791 5.324439 1.144035 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0139171697 - LJ ENERGY 0.0027658552 - - ML ENERGY -76.3880023690 - - TOTAL ENERGY -76.3991536835 - - - ENERGY CHANGE -0.0003172267 - RMS GRADIENT 0.0024639415 - MAXIMUM GRADIENT 0.0049528997 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 35 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.683789 5.042296 0.842814 -A02H -0.874084 4.115378 0.574537 -A03H -1.524515 5.293703 1.256179 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0135236003 - LJ ENERGY 0.0024052764 - - ML ENERGY -76.3881127978 - - TOTAL ENERGY -76.3992311216 - - - ENERGY CHANGE -0.0000774381 - RMS GRADIENT 0.0021980520 - MAXIMUM GRADIENT 0.0036364936 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 36 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.667237 5.043343 0.870382 -A02H -0.859355 4.127350 0.572773 -A03H -1.493704 5.301473 1.295182 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0131334242 - LJ ENERGY 0.0021500836 - - ML ENERGY -76.3882737228 - - TOTAL ENERGY -76.3992570634 - - - ENERGY CHANGE -0.0000259418 - RMS GRADIENT 0.0021207646 - MAXIMUM GRADIENT 0.0038400744 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 37 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.666070 5.045161 0.865601 -A02H -0.866693 4.131405 0.576884 -A03H -1.493366 5.302000 1.291835 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0131485991 - LJ ENERGY 0.0021416684 - - ML ENERGY -76.3882987726 - - TOTAL ENERGY -76.3993057033 - - - ENERGY CHANGE -0.0000486399 - RMS GRADIENT 0.0010604706 - MAXIMUM GRADIENT 0.0020828554 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 38 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.644531 5.041743 0.884525 -A02H -0.859648 4.132911 0.586550 -A03H -1.464928 5.295727 1.330090 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130662169 - LJ ENERGY 0.0019715550 - - ML ENERGY -76.3882371433 - - TOTAL ENERGY -76.3993318052 - - - ENERGY CHANGE -0.0000261019 - RMS GRADIENT 0.0008697562 - MAXIMUM GRADIENT 0.0014218288 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 39 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.634623 5.043887 0.893359 -A02H -0.866224 4.141854 0.585780 -A03H -1.448857 5.302247 1.345421 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130204903 - LJ ENERGY 0.0018555002 - - ML ENERGY -76.3881972585 - - TOTAL ENERGY -76.3993622486 - - - ENERGY CHANGE -0.0000304434 - RMS GRADIENT 0.0008661984 - MAXIMUM GRADIENT 0.0019640561 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 40 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.614701 5.039105 0.912708 -A02H -0.874429 4.151920 0.583786 -A03H -1.415912 5.309521 1.382651 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129210049 - LJ ENERGY 0.0017235287 - - ML ENERGY -76.3882090146 - - TOTAL ENERGY -76.3994064907 - - - ENERGY CHANGE -0.0000442422 - RMS GRADIENT 0.0010904651 - MAXIMUM GRADIENT 0.0020895557 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 41 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.610905 5.021150 0.912709 -A02H -0.906848 4.144291 0.574144 -A03H -1.397545 5.310183 1.395617 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0133212786 - LJ ENERGY 0.0019131109 - - ML ENERGY -76.3880600216 - - TOTAL ENERGY -76.3994681893 - - - ENERGY CHANGE -0.0000616986 - RMS GRADIENT 0.0025738687 - MAXIMUM GRADIENT 0.0051573869 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 42 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.612828 4.992251 0.908155 -A02H -0.932586 4.126489 0.568164 -A03H -1.384599 5.298988 1.406207 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0137128148 - LJ ENERGY 0.0023150368 - - ML ENERGY -76.3881508656 - - TOTAL ENERGY -76.3995486435 - - - ENERGY CHANGE -0.0000804542 - RMS GRADIENT 0.0016113488 - MAXIMUM GRADIENT 0.0033641010 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 43 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.604611 4.963986 0.917123 -A02H -0.931512 4.102781 0.576402 -A03H -1.362127 5.271467 1.436824 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0139643216 - LJ ENERGY 0.0026048822 - - ML ENERGY -76.3882304797 - - TOTAL ENERGY -76.3995899191 - - - ENERGY CHANGE -0.0000412755 - RMS GRADIENT 0.0014092768 - MAXIMUM GRADIENT 0.0024162242 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 44 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.594835 4.943852 0.928376 -A02H -0.926922 4.085230 0.587325 -A03H -1.338967 5.245813 1.465612 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0141290477 - LJ ENERGY 0.0027630884 - - ML ENERGY -76.3882519075 - - TOTAL ENERGY -76.3996178669 - - - ENERGY CHANGE -0.0000279478 - RMS GRADIENT 0.0005068349 - MAXIMUM GRADIENT 0.0009295872 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 45 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.568532 4.918936 0.955412 -A02H -0.916282 4.069171 0.605008 -A03H -1.291841 5.215366 1.526287 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0141529141 - LJ ENERGY 0.0027576092 - - ML ENERGY -76.3882440118 - - TOTAL ENERGY -76.3996393166 - - - ENERGY CHANGE -0.0000214497 - RMS GRADIENT 0.0012281314 - MAXIMUM GRADIENT 0.0019767575 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 46 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.536694 4.897211 0.988148 -A02H -0.897676 4.057604 0.629928 -A03H -1.239290 5.178397 1.592278 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0140029864 - LJ ENERGY 0.0026021504 - - ML ENERGY -76.3882699957 - - TOTAL ENERGY -76.3996708316 - - - ENERGY CHANGE -0.0000315150 - RMS GRADIENT 0.0013906920 - MAXIMUM GRADIENT 0.0020239284 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 47 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.524757 4.893488 1.002759 -A02H -0.893823 4.060584 0.634512 -A03H -1.218118 5.172512 1.615128 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0138947503 - LJ ENERGY 0.0024688823 - - ML ENERGY -76.3882557157 - - TOTAL ENERGY -76.3996815837 - - - ENERGY CHANGE -0.0000107521 - RMS GRADIENT 0.0008027547 - MAXIMUM GRADIENT 0.0014899244 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 48 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.508323 4.876095 1.018254 -A02H -0.890329 4.050054 0.648322 -A03H -1.188869 5.144975 1.648183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0139529489 - LJ ENERGY 0.0024803870 - - ML ENERGY -76.3882305793 - - TOTAL ENERGY -76.3997031412 - - - ENERGY CHANGE -0.0000215575 - RMS GRADIENT 0.0003979755 - MAXIMUM GRADIENT 0.0007670021 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 49 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.488647 4.854913 1.038200 -A02H -0.886767 4.038950 0.660691 -A03H -1.152897 5.117063 1.690276 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0139886636 - LJ ENERGY 0.0024854586 - - ML ENERGY -76.3882081857 - - TOTAL ENERGY -76.3997113907 - - - ENERGY CHANGE -0.0000082495 - RMS GRADIENT 0.0008805605 - MAXIMUM GRADIENT 0.0014224139 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 50 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.464673 4.828560 1.063918 -A02H -0.880527 4.028430 0.675086 -A03H -1.109704 5.079412 1.738892 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0139601470 - LJ ENERGY 0.0024750786 - - ML ENERGY -76.3882423950 - - TOTAL ENERGY -76.3997274634 - - - ENERGY CHANGE -0.0000160727 - RMS GRADIENT 0.0005956892 - MAXIMUM GRADIENT 0.0009082482 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 51 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.446964 4.802196 1.083909 -A02H -0.877839 4.015527 0.682549 -A03H -1.077698 5.042033 1.773937 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0140760881 - LJ ENERGY 0.0025479668 - - ML ENERGY -76.3882150523 - - TOTAL ENERGY -76.3997431736 - - - ENERGY CHANGE -0.0000157102 - RMS GRADIENT 0.0004756355 - MAXIMUM GRADIENT 0.0007628965 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 52 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.408683 4.750796 1.126541 -A02H -0.865963 3.990463 0.701524 -A03H -1.009953 4.968004 1.851921 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0141532994 - LJ ENERGY 0.0026059397 - - ML ENERGY -76.3882052166 - - TOTAL ENERGY -76.3997525764 - - - ENERGY CHANGE -0.0000094028 - RMS GRADIENT 0.0009299237 - MAXIMUM GRADIENT 0.0014997160 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 53 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.392481 4.721233 1.146437 -A02H -0.854265 3.977637 0.703969 -A03H -0.987431 4.918503 1.879017 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142052728 - LJ ENERGY 0.0027033457 - - ML ENERGY -76.3882757941 - - TOTAL ENERGY -76.3997777212 - - - ENERGY CHANGE -0.0000251448 - RMS GRADIENT 0.0009978075 - MAXIMUM GRADIENT 0.0018990218 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 54 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.352126 4.665585 1.191918 -A02H -0.833671 3.950402 0.720620 -A03H -0.924431 4.827942 1.953879 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142579944 - LJ ENERGY 0.0027163296 - - ML ENERGY -76.3882474782 - - TOTAL ENERGY -76.3997891431 - - - ENERGY CHANGE -0.0000114219 - RMS GRADIENT 0.0006824253 - MAXIMUM GRADIENT 0.0013905961 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 55 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.350904 4.666597 1.192378 -A02H -0.828112 3.951028 0.717429 -A03H -0.931176 4.820348 1.948453 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142820494 - LJ ENERGY 0.0026853283 - - ML ENERGY -76.3882098351 - - TOTAL ENERGY -76.3998065562 - - - ENERGY CHANGE -0.0000174131 - RMS GRADIENT 0.0002737584 - MAXIMUM GRADIENT 0.0005535430 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 56 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.325300 4.632967 1.221187 -A02H -0.806177 3.934927 0.722781 -A03H -0.901268 4.753957 1.987933 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142903058 - LJ ENERGY 0.0026448284 - - ML ENERGY -76.3881708881 - - TOTAL ENERGY -76.3998163654 - - - ENERGY CHANGE -0.0000098092 - RMS GRADIENT 0.0007065997 - MAXIMUM GRADIENT 0.0013094936 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 57 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.325430 4.631178 1.222316 -A02H -0.796716 3.933872 0.717820 -A03H -0.907530 4.743471 1.984459 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142546849 - LJ ENERGY 0.0026536962 - - ML ENERGY -76.3882212587 - - TOTAL ENERGY -76.3998222474 - - - ENERGY CHANGE -0.0000058820 - RMS GRADIENT 0.0004105647 - MAXIMUM GRADIENT 0.0007950684 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 58 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.319791 4.622055 1.229368 -A02H -0.791902 3.929094 0.718504 -A03H -0.899757 4.727294 1.994322 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142680119 - LJ ENERGY 0.0026592765 - - ML ENERGY -76.3882146053 - - TOTAL ENERGY -76.3998233408 - - - ENERGY CHANGE -0.0000010933 - RMS GRADIENT 0.0001253446 - MAXIMUM GRADIENT 0.0002338078 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.663988 -0.000000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -0.321756 4.624333 1.227168 -A02H -0.793029 3.930008 0.717339 -A03H -0.902616 4.731432 1.990984 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0142763041 - LJ ENERGY 0.0026671400 - - ML ENERGY -76.3882144255 - - TOTAL ENERGY -76.3998235897 - - - ENERGY CHANGE -0.0000002489 - RMS GRADIENT 0.0001777991 - MAXIMUM GRADIENT 0.0002905564 - - - -OPTIMIZATION CONVERGED IN 59 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:46 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_2.out.x b/tests/torch_mm_opt_2.out.x deleted file mode 100644 index 229df3bc..00000000 --- a/tests/torch_mm_opt_2.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 1 -torch_nn ani2.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_2.out.y b/tests/torch_mm_opt_2.out.y deleted file mode 100644 index 94581acc..00000000 --- a/tests/torch_mm_opt_2.out.y +++ /dev/null @@ -1,1463 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:47 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot false -opt_special_frag 1 -torch_nn ani2.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: ani2.pt -The location of NN potential is: ../nnlib/ -Model loaded from: ../nnlib/ANI2x_saved.pt - -SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.863988 -0.300000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.815841 5.662265 -0.001087 -A02H -1.617526 4.721007 0.000855 -A03H -2.466117 5.768707 -0.696581 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0107342521 - LJ ENERGY 0.0016890975 - - ML ENERGY -76.3102273842 - - TOTAL ENERGY -76.3192725388 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.1297887655 - MAXIMUM GRADIENT 0.2892933839 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.707907 2.839325 -0.225700 -A02H -1.621015 1.765668 -0.006454 -A03H -2.580038 2.721602 -0.781028 -A01O -1.815587 5.662002 -0.000862 -A02H -1.617949 4.720601 0.001014 -A03H -2.465561 5.769008 -0.696551 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0104613459 - LJ ENERGY 0.0014696759 - - ML ENERGY -76.3696164409 - - TOTAL ENERGY -76.3786081108 - - - ENERGY CHANGE -0.0593355720 - RMS GRADIENT 0.0385866798 - MAXIMUM GRADIENT 0.0972499618 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.717366 2.809245 -0.227264 -A02H -1.620104 1.792339 -0.009879 -A03H -2.571884 2.725445 -0.776318 -A01O -1.815273 5.661627 -0.000601 -A02H -1.616499 4.720467 0.002077 -A03H -2.464941 5.767346 -0.696772 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0096228482 - LJ ENERGY 0.0011679624 - - ML ENERGY -76.3799027804 - - TOTAL ENERGY -76.3883576662 - - - ENERGY CHANGE -0.0097495554 - RMS GRADIENT 0.0280260314 - MAXIMUM GRADIENT 0.0678545278 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.748397 2.737899 -0.235962 -A02H -1.615864 1.860563 -0.017362 -A03H -2.547343 2.732354 -0.761613 -A01O -1.813462 5.658154 0.000777 -A02H -1.608574 4.718330 0.007861 -A03H -2.461395 5.756891 -0.698032 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0077461915 - LJ ENERGY 0.0006408466 - - ML ENERGY -76.3855397211 - - TOTAL ENERGY -76.3926450660 - - - ENERGY CHANGE -0.0042873998 - RMS GRADIENT 0.0224754557 - MAXIMUM GRADIENT 0.0599906154 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.745400 2.768903 -0.238715 -A02H -1.612902 1.829920 -0.010819 -A03H -2.553129 2.731679 -0.765298 -A01O -1.813597 5.658441 0.000681 -A02H -1.609263 4.718493 0.007394 -A03H -2.461649 5.757799 -0.697930 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0085533634 - LJ ENERGY 0.0008517109 - - ML ENERGY -76.3880606768 - - TOTAL ENERGY -76.3957623292 - - - ENERGY CHANGE -0.0031172632 - RMS GRADIENT 0.0043590956 - MAXIMUM GRADIENT 0.0112099627 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.747993 2.763860 -0.239421 -A02H -1.611356 1.835123 -0.010579 -A03H -2.552626 2.732490 -0.765192 -A01O -1.813147 5.657534 0.001023 -A02H -1.607603 4.717858 0.008696 -A03H -2.460742 5.755467 -0.698213 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0084330153 - LJ ENERGY 0.0008205570 - - ML ENERGY -76.3882239413 - - TOTAL ENERGY -76.3958363996 - - - ENERGY CHANGE -0.0000740703 - RMS GRADIENT 0.0018198917 - MAXIMUM GRADIENT 0.0033933753 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.750256 2.761869 -0.240201 -A02H -1.608476 1.837942 -0.009101 -A03H -2.554154 2.733319 -0.766501 -A01O -1.812383 5.655978 0.001605 -A02H -1.605004 4.716718 0.010815 -A03H -2.459181 5.751710 -0.698672 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0084058328 - LJ ENERGY 0.0008167950 - - ML ENERGY -76.3882627478 - - TOTAL ENERGY -76.3958517856 - - - ENERGY CHANGE -0.0000153861 - RMS GRADIENT 0.0016416102 - MAXIMUM GRADIENT 0.0031228250 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.755818 2.760530 -0.242488 -A02H -1.600717 1.842787 -0.004700 -A03H -2.558951 2.734590 -0.770363 -A01O -1.810182 5.651464 0.003283 -A02H -1.598035 4.713321 0.016710 -A03H -2.454616 5.741368 -0.699940 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0084401634 - LJ ENERGY 0.0008383916 - - ML ENERGY -76.3882863134 - - TOTAL ENERGY -76.3958880852 - - - ENERGY CHANGE -0.0000362996 - RMS GRADIENT 0.0020650863 - MAXIMUM GRADIENT 0.0059731401 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.764500 2.763533 -0.246407 -A02H -1.589148 1.851090 0.001703 -A03H -2.566796 2.732616 -0.776225 -A01O -1.805883 5.642538 0.006565 -A02H -1.586837 4.706113 0.027210 -A03H -2.445441 5.723458 -0.702179 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0086429101 - LJ ENERGY 0.0009261569 - - ML ENERGY -76.3882587468 - - TOTAL ENERGY -76.3959755001 - - - ENERGY CHANGE -0.0000874149 - RMS GRADIENT 0.0020733569 - MAXIMUM GRADIENT 0.0065823448 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.783551 2.777902 -0.255040 -A02H -1.566656 1.878326 0.012496 -A03H -2.583567 2.716728 -0.787632 -A01O -1.793904 5.617539 0.015716 -A02H -1.565232 4.683914 0.052496 -A03H -2.418947 5.682845 -0.707442 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0093297527 - LJ ENERGY 0.0012599415 - - ML ENERGY -76.3881664127 - - TOTAL ENERGY -76.3962362240 - - - ENERGY CHANGE -0.0002607239 - RMS GRADIENT 0.0023006169 - MAXIMUM GRADIENT 0.0062771238 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.819908 2.812882 -0.272165 -A02H -1.527814 1.939784 0.028797 -A03H -2.613176 2.672120 -0.806303 -A01O -1.768066 5.565965 0.035603 -A02H -1.550070 4.630851 0.093396 -A03H -2.359455 5.628167 -0.715589 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0109028547 - LJ ENERGY 0.0022769688 - - ML ENERGY -76.3880641911 - - TOTAL ENERGY -76.3966900770 - - - ENERGY CHANGE -0.0004538530 - RMS GRADIENT 0.0028415838 - MAXIMUM GRADIENT 0.0051310331 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.835385 2.828745 -0.281356 -A02H -1.520039 1.967190 0.029850 -A03H -2.616675 2.645482 -0.806947 -A01O -1.756175 5.548379 0.045191 -A02H -1.567627 4.606677 0.099469 -A03H -2.330426 5.634248 -0.716886 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0116413680 - LJ ENERGY 0.0027993278 - - ML ENERGY -76.3881820863 - - TOTAL ENERGY -76.3970241264 - - - ENERGY CHANGE -0.0003340495 - RMS GRADIENT 0.0031405348 - MAXIMUM GRADIENT 0.0060540440 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.850016 2.856170 -0.290277 -A02H -1.512573 2.016397 0.027554 -A03H -2.628320 2.591968 -0.811053 -A01O -1.735404 5.522632 0.062443 -A02H -1.617268 4.568687 0.098937 -A03H -2.274285 5.667734 -0.716308 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130629535 - LJ ENERGY 0.0038626941 - - ML ENERGY -76.3881583763 - - TOTAL ENERGY -76.3973586357 - - - ENERGY CHANGE -0.0003345092 - RMS GRADIENT 0.0047609197 - MAXIMUM GRADIENT 0.0111958887 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.841645 2.841829 -0.287324 -A02H -1.523096 1.992456 0.024196 -A03H -2.616862 2.609994 -0.803980 -A01O -1.744224 5.542673 0.055730 -A02H -1.622635 4.588876 0.083784 -A03H -2.295249 5.691462 -0.713773 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0123430298 - LJ ENERGY 0.0031416911 - - ML ENERGY -76.3882403999 - - TOTAL ENERGY -76.3974417385 - - - ENERGY CHANGE -0.0000831028 - RMS GRADIENT 0.0021492444 - MAXIMUM GRADIENT 0.0037861535 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.853114 2.848053 -0.293414 -A02H -1.510630 2.005197 0.030429 -A03H -2.624621 2.600477 -0.809077 -A01O -1.737621 5.533104 0.060905 -A02H -1.622798 4.578537 0.091203 -A03H -2.279053 5.684826 -0.714809 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0126717730 - LJ ENERGY 0.0034287615 - - ML ENERGY -76.3882850654 - - TOTAL ENERGY -76.3975280769 - - - ENERGY CHANGE -0.0000863384 - RMS GRADIENT 0.0019030418 - MAXIMUM GRADIENT 0.0034654175 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.862810 2.853532 -0.299477 -A02H -1.502315 2.020735 0.033598 -A03H -2.630745 2.583564 -0.812243 -A01O -1.729447 5.527840 0.067801 -A02H -1.642195 4.570111 0.088830 -A03H -2.255273 5.703452 -0.713587 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129874882 - LJ ENERGY 0.0036247214 - - ML ENERGY -76.3882891336 - - TOTAL ENERGY -76.3976519004 - - - ENERGY CHANGE -0.0001238235 - RMS GRADIENT 0.0019296657 - MAXIMUM GRADIENT 0.0049101261 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.912677 2.869411 -0.331140 -A02H -1.460984 2.096144 0.049631 -A03H -2.660953 2.496944 -0.827734 -A01O -1.688134 5.516426 0.103519 -A02H -1.743175 4.556893 0.063957 -A03H -2.117563 5.814385 -0.699420 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0138026258 - LJ ENERGY 0.0039423566 - - ML ENERGY -76.3881355629 - - TOTAL ENERGY -76.3979958321 - - - ENERGY CHANGE -0.0003439317 - RMS GRADIENT 0.0047148261 - MAXIMUM GRADIENT 0.0114486295 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.900249 2.856433 -0.325331 -A02H -1.474976 2.074416 0.043650 -A03H -2.652177 2.509552 -0.822086 -A01O -1.695076 5.538212 0.098130 -A02H -1.744983 4.578813 0.049526 -A03H -2.134480 5.841623 -0.697335 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130617914 - LJ ENERGY 0.0032270557 - - ML ENERGY -76.3882938896 - - TOTAL ENERGY -76.3981286253 - - - ENERGY CHANGE -0.0001327933 - RMS GRADIENT 0.0016269677 - MAXIMUM GRADIENT 0.0034136788 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.912663 2.855435 -0.333145 -A02H -1.467055 2.089188 0.046581 -A03H -2.657488 2.489988 -0.824579 -A01O -1.685252 5.542562 0.106580 -A02H -1.759845 4.585666 0.042662 -A03H -2.100327 5.869194 -0.692747 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129523940 - LJ ENERGY 0.0030319651 - - ML ENERGY -76.3882832398 - - TOTAL ENERGY -76.3982036687 - - - ENERGY CHANGE -0.0000750434 - RMS GRADIENT 0.0013896669 - MAXIMUM GRADIENT 0.0032672083 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.959737 2.859210 -0.361270 -A02H -1.441573 2.150039 0.053709 -A03H -2.676226 2.410192 -0.832771 -A01O -1.646526 5.553985 0.139127 -A02H -1.781558 4.607706 0.031325 -A03H -1.972488 5.936983 -0.676325 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0128532892 - LJ ENERGY 0.0025434020 - - ML ENERGY -76.3881730858 - - TOTAL ENERGY -76.3984829730 - - - ENERGY CHANGE -0.0002793042 - RMS GRADIENT 0.0030323091 - MAXIMUM GRADIENT 0.0055371443 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.973720 2.859974 -0.368596 -A02H -1.443382 2.166852 0.049667 -A03H -2.675010 2.385598 -0.830387 -A01O -1.633753 5.561599 0.148609 -A02H -1.751686 4.612946 0.041605 -A03H -1.944610 5.936293 -0.676541 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127820442 - LJ ENERGY 0.0023260779 - - ML ENERGY -76.3882736553 - - TOTAL ENERGY -76.3987296216 - - - ENERGY CHANGE -0.0002466486 - RMS GRADIENT 0.0014213289 - MAXIMUM GRADIENT 0.0028242762 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.002828 2.865757 -0.385109 -A02H -1.437964 2.209087 0.046830 -A03H -2.679746 2.333237 -0.830101 -A01O -1.607892 5.565524 0.169027 -A02H -1.726492 4.618246 0.051137 -A03H -1.872243 5.946298 -0.669442 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127531365 - LJ ENERGY 0.0021295779 - - ML ENERGY -76.3882564624 - - TOTAL ENERGY -76.3988800211 - - - ENERGY CHANGE -0.0001503995 - RMS GRADIENT 0.0022617998 - MAXIMUM GRADIENT 0.0051700618 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.001908 2.865645 -0.384539 -A02H -1.439295 2.208293 0.046206 -A03H -2.678593 2.336089 -0.829329 -A01O -1.608726 5.563926 0.168139 -A02H -1.721645 4.615465 0.054252 -A03H -1.877105 5.939700 -0.671305 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127645369 - LJ ENERGY 0.0021585522 - - ML ENERGY -76.3882811635 - - TOTAL ENERGY -76.3988871482 - - - ENERGY CHANGE -0.0000071272 - RMS GRADIENT 0.0015130614 - MAXIMUM GRADIENT 0.0034555014 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.002245 2.865611 -0.384814 -A02H -1.439417 2.209125 0.046085 -A03H -2.678388 2.336105 -0.829084 -A01O -1.608515 5.563156 0.168281 -A02H -1.720825 4.614558 0.054930 -A03H -1.876730 5.938252 -0.671519 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127673957 - LJ ENERGY 0.0021667747 - - ML ENERGY -76.3882870955 - - TOTAL ENERGY -76.3988877165 - - - ENERGY CHANGE -0.0000005683 - RMS GRADIENT 0.0012660880 - MAXIMUM GRADIENT 0.0028631175 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 24 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.003054 2.865629 -0.385453 -A02H -1.439355 2.210936 0.045981 -A03H -2.678292 2.335358 -0.828807 -A01O -1.607915 5.562064 0.168773 -A02H -1.720701 4.613533 0.055337 -A03H -1.874733 5.937277 -0.671419 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127723579 - LJ ENERGY 0.0021765849 - - ML ENERGY -76.3882922331 - - TOTAL ENERGY -76.3988880062 - - - ENERGY CHANGE -0.0000002897 - RMS GRADIENT 0.0010100600 - MAXIMUM GRADIENT 0.0022059031 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 25 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.004442 2.865746 -0.386514 -A02H -1.439043 2.213771 0.045930 -A03H -2.678315 2.333792 -0.828502 -A01O -1.606884 5.560622 0.169642 -A02H -1.721064 4.612330 0.055604 -A03H -1.871088 5.936599 -0.671035 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127805789 - LJ ENERGY 0.0021884609 - - ML ENERGY -76.3882960738 - - TOTAL ENERGY -76.3988881918 - - - ENERGY CHANGE -0.0000001856 - RMS GRADIENT 0.0007639765 - MAXIMUM GRADIENT 0.0015632202 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 26 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.006273 2.865927 -0.387923 -A02H -1.438565 2.217494 0.045891 -A03H -2.678453 2.331410 -0.828170 -A01O -1.605471 5.558988 0.170856 -A02H -1.722066 4.611142 0.055562 -A03H -1.865858 5.936519 -0.670316 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0127899693 - LJ ENERGY 0.0022002885 - - ML ENERGY -76.3882986358 - - TOTAL ENERGY -76.3988883167 - - - ENERGY CHANGE -0.0000001249 - RMS GRADIENT 0.0005473100 - MAXIMUM GRADIENT 0.0009384594 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 27 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.009095 2.866304 -0.390110 -A02H -1.437787 2.223072 0.045860 -A03H -2.678710 2.327500 -0.827688 -A01O -1.603283 5.556743 0.172755 -A02H -1.723992 4.609693 0.055168 -A03H -1.857561 5.937058 -0.669031 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0128048054 - LJ ENERGY 0.0022156856 - - ML ENERGY -76.3883002221 - - TOTAL ENERGY -76.3988893419 - - - ENERGY CHANGE -0.0000010252 - RMS GRADIENT 0.0003548117 - MAXIMUM GRADIENT 0.0005795977 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 28 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.022782 2.868525 -0.400952 -A02H -1.434010 2.250643 0.045644 -A03H -2.680156 2.307147 -0.825312 -A01O -1.592460 5.546190 0.182282 -A02H -1.735446 4.603966 0.051635 -A03H -1.814937 5.941591 -0.661555 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0128796994 - LJ ENERGY 0.0022864531 - - ML ENERGY -76.3882986381 - - TOTAL ENERGY -76.3988918844 - - - ENERGY CHANGE -0.0000025425 - RMS GRADIENT 0.0005229753 - MAXIMUM GRADIENT 0.0015267099 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 29 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.034863 2.871461 -0.410899 -A02H -1.431257 2.273381 0.045221 -A03H -2.680764 2.288137 -0.822576 -A01O -1.583055 5.538514 0.190665 -A02H -1.745194 4.601234 0.047430 -A03H -1.776894 5.947050 -0.653980 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129475738 - LJ ENERGY 0.0023335324 - - ML ENERGY -76.3882987961 - - TOTAL ENERGY -76.3989128376 - - - ENERGY CHANGE -0.0000209532 - RMS GRADIENT 0.0005847338 - MAXIMUM GRADIENT 0.0014534961 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 30 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.041567 2.873435 -0.417007 -A02H -1.430475 2.289521 0.044250 -A03H -2.681430 2.274779 -0.820635 -A01O -1.576837 5.533049 0.196309 -A02H -1.752295 4.599592 0.044085 -A03H -1.750715 5.950409 -0.648367 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129939758 - LJ ENERGY 0.0023735899 - - ML ENERGY -76.3882990581 - - TOTAL ENERGY -76.3989194440 - - - ENERGY CHANGE -0.0000066064 - RMS GRADIENT 0.0005278859 - MAXIMUM GRADIENT 0.0010131971 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 31 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.040981 2.873397 -0.416669 -A02H -1.430514 2.287210 0.044475 -A03H -2.681117 2.276273 -0.820592 -A01O -1.577631 5.533932 0.195665 -A02H -1.752356 4.600270 0.043851 -A03H -1.753436 5.951011 -0.648751 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129918436 - LJ ENERGY 0.0023664987 - - ML ENERGY -76.3883008645 - - TOTAL ENERGY -76.3989262094 - - - ENERGY CHANGE -0.0000067655 - RMS GRADIENT 0.0001887714 - MAXIMUM GRADIENT 0.0003656509 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 32 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.039767 2.873324 -0.416071 -A02H -1.430927 2.284740 0.044520 -A03H -2.680839 2.277946 -0.820500 -A01O -1.578624 5.534824 0.194889 -A02H -1.752694 4.600979 0.043453 -A03H -1.756617 5.951705 -0.649166 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0129909001 - LJ ENERGY 0.0023624018 - - ML ENERGY -76.3883010425 - - TOTAL ENERGY -76.3989295408 - - - ENERGY CHANGE -0.0000033314 - RMS GRADIENT 0.0001703278 - MAXIMUM GRADIENT 0.0004035908 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 33 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.038918 2.873625 -0.416762 -A02H -1.431446 2.284004 0.044541 -A03H -2.680577 2.278057 -0.819672 -A01O -1.579127 5.534973 0.194789 -A02H -1.755943 4.601963 0.041399 -A03H -1.755981 5.954155 -0.648365 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130019393 - LJ ENERGY 0.0023665426 - - ML ENERGY -76.3883007953 - - TOTAL ENERGY -76.3989361920 - - - ENERGY CHANGE -0.0000066512 - RMS GRADIENT 0.0001833905 - MAXIMUM GRADIENT 0.0004996325 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 34 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.037009 2.873651 -0.417928 -A02H -1.431650 2.283179 0.045156 -A03H -2.681154 2.279195 -0.818771 -A01O -1.580141 5.534432 0.194502 -A02H -1.760111 4.602391 0.038900 -A03H -1.755873 5.956253 -0.647570 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130186249 - LJ ENERGY 0.0023804082 - - ML ENERGY -76.3883007948 - - TOTAL ENERGY -76.3989390114 - - - ENERGY CHANGE -0.0000028193 - RMS GRADIENT 0.0001584153 - MAXIMUM GRADIENT 0.0003639760 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - FINAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -2.037009 2.873651 -0.417928 -A02H -1.431650 2.283179 0.045156 -A03H -2.681154 2.279195 -0.818771 -A01O -1.580141 5.534432 0.194502 -A02H -1.760111 4.602391 0.038900 -A03H -1.755873 5.956253 -0.647570 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY -0.0130186249 - LJ ENERGY 0.0023804082 - - ML ENERGY -76.3883007948 - - TOTAL ENERGY -76.3989390114 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0001584153 - MAXIMUM GRADIENT 0.0003639760 - - - -OPTIMIZATION CONVERGED IN 35 STEPS -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:47 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/torch_mm_opt_3.out.x b/tests/torch_mm_opt_3.out.x deleted file mode 100644 index 5db67c6d..00000000 --- a/tests/torch_mm_opt_3.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 1 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_3.out.y b/tests/torch_mm_opt_3.out.y deleted file mode 100644 index 5f3315ca..00000000 --- a/tests/torch_mm_opt_3.out.y +++ /dev/null @@ -1,481 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:47 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 1 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -Chosen nn_type: Custom model using AEV + electrostatic potential -The location of NN potential is: ../nnlib/ -AEV loaded from: ../nnlib/aev_scripted.pt -Custom model loaded from: ../nnlib/custom_model_script.pt - -SPECIAL FRAGMENT ATOMS AND ALL FRAGMENTS ENERGY MINIMIZATION JOB - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.863988 -0.300000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.815841 5.662265 -0.001087 -A02H -1.617526 4.721007 0.000855 -A03H -2.466117 5.768707 -0.696581 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0016890975 - - ML ENERGY -76.3293533325 - - TOTAL ENERGY -76.3276642350 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0621541957 - MAXIMUM GRADIENT 0.1592299767 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.795288 2.748644 -0.269330 -A02H -1.575713 1.770278 0.022617 -A03H -2.538181 2.807900 -0.766669 -A01O -1.815344 5.661751 -0.000648 -A02H -1.618353 4.720215 0.001165 -A03H -2.465031 5.769294 -0.696523 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0006712381 - - ML ENERGY -76.3678207397 - - TOTAL ENERGY -76.3671495016 - - - ENERGY CHANGE -0.0394852666 - RMS GRADIENT 0.0280660480 - MAXIMUM GRADIENT 0.0741839125 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.783124 2.690188 -0.252147 -A02H -1.578053 1.820133 0.013564 -A03H -2.548718 2.817814 -0.775296 -A01O -1.814729 5.660506 -0.000169 -A02H -1.616575 4.719217 0.002732 -A03H -2.463840 5.766589 -0.696805 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0003602243 - - ML ENERGY -76.3799743652 - - TOTAL ENERGY -76.3796141409 - - - ENERGY CHANGE -0.0124646393 - RMS GRADIENT 0.0120924435 - MAXIMUM GRADIENT 0.0257253133 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.787737 2.686790 -0.254462 -A02H -1.581000 1.828008 0.010440 -A03H -2.541580 2.814084 -0.770141 -A01O -1.814389 5.659821 0.000094 -A02H -1.615071 4.718780 0.003825 -A03H -2.463205 5.764575 -0.697017 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0003467216 - - ML ENERGY -76.3806381226 - - TOTAL ENERGY -76.3802914010 - - - ENERGY CHANGE -0.0006772601 - RMS GRADIENT 0.0074552480 - MAXIMUM GRADIENT 0.0225053257 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.788457 2.690706 -0.255456 -A02H -1.582242 1.826824 0.009801 -A03H -2.539751 2.811595 -0.768595 -A01O -1.814283 5.659599 0.000175 -A02H -1.614551 4.718647 0.004187 -A03H -2.463010 5.763887 -0.697089 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0003657608 - - ML ENERGY -76.3807754517 - - TOTAL ENERGY -76.3804096909 - - - ENERGY CHANGE -0.0001182899 - RMS GRADIENT 0.0053833164 - MAXIMUM GRADIENT 0.0108396362 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.785331 2.697223 -0.254079 -A02H -1.587401 1.828949 0.006088 -A03H -2.538290 2.804012 -0.766638 -A01O -1.813825 5.658623 0.000526 -A02H -1.612477 4.718021 0.005681 -A03H -2.462151 5.761071 -0.697383 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0004025561 - - ML ENERGY -76.3809814453 - - TOTAL ENERGY -76.3805788892 - - - ENERGY CHANGE -0.0001691983 - RMS GRADIENT 0.0034089343 - MAXIMUM GRADIENT 0.0060765211 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.781649 2.704347 -0.251874 -A02H -1.592924 1.835379 0.001494 -A03H -2.538106 2.793534 -0.765356 -A01O -1.812477 5.655770 0.001559 -A02H -1.606839 4.716120 0.009880 -A03H -2.459565 5.753266 -0.698206 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0004540343 - - ML ENERGY -76.3811492920 - - TOTAL ENERGY -76.3806952576 - - - ENERGY CHANGE -0.0001163684 - RMS GRADIENT 0.0022914307 - MAXIMUM GRADIENT 0.0060391135 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.780850 2.706819 -0.251424 -A02H -1.594271 1.837110 0.000350 -A03H -2.538131 2.790414 -0.765046 -A01O -1.812004 5.654760 0.001921 -A02H -1.605008 4.715417 0.011290 -A03H -2.458639 5.750664 -0.698483 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0004725711 - - ML ENERGY -76.3811721802 - - TOTAL ENERGY -76.3806996091 - - - ENERGY CHANGE -0.0000043514 - RMS GRADIENT 0.0022543658 - MAXIMUM GRADIENT 0.0063092303 - - - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer direction search - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.780850 2.706819 -0.251424 -A02H -1.594271 1.837110 0.000350 -A03H -2.538131 2.790414 -0.765046 -A01O -1.812004 5.654760 0.001921 -A02H -1.605008 4.715417 0.011290 -A03H -2.458639 5.750664 -0.698483 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0004725711 - - ML ENERGY -76.3811721802 - - TOTAL ENERGY -76.3806996091 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0022543658 - MAXIMUM GRADIENT 0.0063092303 - - - -L-BFGS-B is unable to make an optimization step - -OPTIMIZATION HAS NOT CONVERGED -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/torch_mm_opt_4.out.x b/tests/torch_mm_opt_4.out.x deleted file mode 100644 index b7162703..00000000 --- a/tests/torch_mm_opt_4.out.x +++ /dev/null @@ -1,83 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - - - -JOB TERMINATED -PLEASE COMPILE WITH LIBTORCH FOR RUNNING ENABLE_TORCH FUNCTION diff --git a/tests/torch_mm_opt_4.out.y b/tests/torch_mm_opt_4.out.y deleted file mode 100644 index 76facfe2..00000000 --- a/tests/torch_mm_opt_4.out.y +++ /dev/null @@ -1,3980 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 - -SIMULATION SETTINGS - -run_type opt -coord atoms -terms qq lj -special_terms qq lj -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 200 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0005 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment 0 -enable_torch true -enable_elpot true -opt_special_frag 0 -torch_nn ani.pt -ml_path ../nnlib/ -userml_path . -custom_nn custom_model_script.pt -aev_nn aev_scripted.pt -atom_gradient mm -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 1 - - -Chosen nn_type: Custom model using AEV + electrostatic potential -The location of NN potential is: ../nnlib/ -AEV loaded from: ../nnlib/aev_scripted.pt -Custom model loaded from: ../nnlib/custom_model_script.pt - -SPECIAL FRAGMENT ENERGY MINIMIZATION JOB - - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.863988 -0.300000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 7.00482944E-04 -6.70593371E-04 6.21580831E-04 -TORQUE 2.93641035E-03 -3.28557608E-04 -4.47284794E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -7.00482944E-04 6.70593371E-04 -6.21580831E-04 -TORQUE 7.16434690E-04 6.81230656E-04 7.36800544E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.815220 2.863988 -0.300000 - 1 -1.617480 1.725461 0.001936 - 1 -2.476026 2.736906 -0.714908 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.026775 0.165652 -0.042620 - 1 -0.057586 -0.063621 -0.028217 - 1 0.084361 -0.102031 0.070837 ------------------------------------------------------------- - - Torch energy -76.329376 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0016644440 - - ML ENERGY -76.3293762207 - - TOTAL ENERGY -76.3277117767 - - - INITIAL STATE - - GEOMETRY (ANGSTROMS) - -A01O -1.815220 2.863988 -0.300000 -A02H -1.617480 1.725461 0.001936 -A03H -2.476026 2.736906 -0.714908 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0016644440 - - ML ENERGY -76.3293762207 - - TOTAL ENERGY -76.3277117767 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0802410071 - MAXIMUM GRADIENT 0.1592895958 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.755572 2.513824 -0.207494 -A02H -1.490309 1.861236 0.065021 -A03H -2.664385 2.952768 -0.871866 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.68753866E-03 -1.74091676E-03 1.14688292E-03 -TORQUE 5.34234245E-03 -6.44742913E-04 -7.74212708E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.68753866E-03 1.74091676E-03 -1.14688292E-03 -TORQUE 2.02943187E-03 1.35652213E-03 -2.02435005E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.755572 2.513824 -0.207494 - 1 -1.490309 1.861236 0.065021 - 1 -2.664385 2.952768 -0.871866 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.296640 0.051518 0.187662 - 1 -0.211741 0.046073 -0.146368 - 1 -0.084900 -0.097591 -0.041294 ------------------------------------------------------------- - - Torch energy -76.328049 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001547543 - - ML ENERGY -76.3280487061 - - TOTAL ENERGY -76.3282034604 - - - - L-BFGS-B optimizer new step - STATE AFTER 1 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.755572 2.513824 -0.207494 -A02H -1.490309 1.861236 0.065021 -A03H -2.664385 2.952768 -0.871866 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001547543 - - ML ENERGY -76.3280487061 - - TOTAL ENERGY -76.3282034604 - - - ENERGY CHANGE -0.0004916837 - RMS GRADIENT 0.1534201602 - MAXIMUM GRADIENT 0.2969112887 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.845077 2.171584 -0.214230 -A02H -1.270743 1.962313 0.194192 -A03H -2.796677 3.196129 -0.996110 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.75236468E-03 1.25426163E-04 1.27540664E-03 -TORQUE 6.84249250E-03 -8.04612262E-04 -9.38058218E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.75236468E-03 -1.25426163E-04 -1.27540664E-03 -TORQUE 1.30182328E-03 1.39073075E-03 -1.86706658E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.845077 2.171584 -0.214230 - 1 -1.270743 1.962313 0.194192 - 1 -2.796677 3.196129 -0.996110 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.101234 -0.148323 0.089281 - 1 0.002337 0.022637 -0.001983 - 1 -0.103571 0.125686 -0.087298 ------------------------------------------------------------- - - Torch energy -76.259384 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0003356647 - - ML ENERGY -76.2593841553 - - TOTAL ENERGY -76.2597198199 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.781129 2.416101 -0.209417 -A02H -1.427614 1.890098 0.101904 -A03H -2.702160 3.022257 -0.907342 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.70224844E-03 -1.22258019E-03 1.18845549E-03 -TORQUE 5.73426637E-03 -6.81554927E-04 -8.15936810E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.70224844E-03 1.22258019E-03 -1.18845549E-03 -TORQUE 1.88279316E-03 1.35989432E-03 -2.05288088E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.781129 2.416101 -0.209417 - 1 -1.427614 1.890098 0.101904 - 1 -2.702160 3.022257 -0.907342 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.163150 -0.353692 0.160106 - 1 -0.128409 0.292062 -0.128039 - 1 -0.034741 0.061630 -0.032066 ------------------------------------------------------------- - - Torch energy -76.348770 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002668953 - - ML ENERGY -76.3487701416 - - TOTAL ENERGY -76.3490370369 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.767992 2.466334 -0.208428 -A02H -1.459841 1.875262 0.082945 -A03H -2.682743 2.986538 -0.889106 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.69410383E-03 -1.49786776E-03 1.16710532E-03 -TORQUE 5.52894191E-03 -6.61647003E-04 -7.93983428E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.69410383E-03 1.49786776E-03 -1.16710532E-03 -TORQUE 1.96413449E-03 1.35737384E-03 -2.04379140E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.767992 2.466334 -0.208428 - 1 -1.459841 1.875262 0.082945 - 1 -2.682743 2.986538 -0.889106 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.215150 -0.130114 0.161254 - 1 -0.200849 0.188322 -0.160516 - 1 -0.014301 -0.058208 -0.000738 ------------------------------------------------------------- - - Torch energy -76.349739 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002189366 - - ML ENERGY -76.3497390747 - - TOTAL ENERGY -76.3499580113 - - - - L-BFGS-B optimizer new step - STATE AFTER 2 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.767992 2.466334 -0.208428 -A02H -1.459841 1.875262 0.082945 -A03H -2.682743 2.986538 -0.889106 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002189366 - - ML ENERGY -76.3497390747 - - TOTAL ENERGY -76.3499580113 - - - ENERGY CHANGE -0.0217545509 - RMS GRADIENT 0.1480946702 - MAXIMUM GRADIENT 0.2153877015 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.866554 2.473777 -0.274245 -A02H -1.371535 1.830258 0.147842 -A03H -2.673233 3.024808 -0.888710 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.33777976E-03 -1.49359383E-03 9.67771276E-04 -TORQUE 4.99755208E-03 -5.25700873E-04 -7.02053575E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.33777976E-03 1.49359383E-03 -9.67771276E-04 -TORQUE 1.44948980E-03 1.06697234E-03 -1.05604454E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.866554 2.473777 -0.274245 - 1 -1.371535 1.830258 0.147842 - 1 -2.673233 3.024808 -0.888710 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.165617 0.050651 0.102009 - 1 -0.038350 -0.066304 -0.015576 - 1 -0.127267 0.015653 -0.086433 ------------------------------------------------------------- - - Torch energy -76.420296 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002163742 - - ML ENERGY -76.4202957153 - - TOTAL ENERGY -76.4205120895 - - - - L-BFGS-B optimizer new step - STATE AFTER 3 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.866554 2.473777 -0.274245 -A02H -1.371535 1.830258 0.147842 -A03H -2.673233 3.024808 -0.888710 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002163742 - - ML ENERGY -76.4202957153 - - TOTAL ENERGY -76.4205120895 - - - ENERGY CHANGE -0.0705540782 - RMS GRADIENT 0.0876008361 - MAXIMUM GRADIENT 0.1654652317 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.004475 2.538045 -0.374777 -A02H -1.330432 1.798663 0.179824 -A03H -2.577075 2.992848 -0.820575 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 6.68476190E-04 -1.36459524E-03 5.61585319E-04 -TORQUE 3.44178283E-03 -2.42079913E-04 -4.65358568E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -6.68476190E-04 1.36459524E-03 -5.61585319E-04 -TORQUE 6.88956858E-04 4.90100237E-04 3.39274577E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.004475 2.538045 -0.374777 - 1 -1.330432 1.798663 0.179824 - 1 -2.577075 2.992848 -0.820575 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.093949 0.150352 -0.084215 - 1 0.096992 -0.127694 0.082918 - 1 -0.003043 -0.022657 0.001297 ------------------------------------------------------------- - - Torch energy -76.433670 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001485956 - - ML ENERGY -76.4336700439 - - TOTAL ENERGY -76.4338186395 - - - - L-BFGS-B optimizer new step - STATE AFTER 4 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.004475 2.538045 -0.374777 -A02H -1.330432 1.798663 0.179824 -A03H -2.577075 2.992848 -0.820575 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001485956 - - ML ENERGY -76.4336700439 - - TOTAL ENERGY -76.4338186395 - - - ENERGY CHANGE -0.0133065500 - RMS GRADIENT 0.0873838147 - MAXIMUM GRADIENT 0.1429124279 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.943161 2.503985 -0.329192 -A02H -1.359380 1.820996 0.157416 -A03H -2.609654 3.004936 -0.843954 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.77195424E-04 -1.37251060E-03 7.51008641E-04 -TORQUE 4.13307810E-03 -3.62251488E-04 -5.69083403E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.77195424E-04 1.37251060E-03 -7.51008641E-04 -TORQUE 1.05173794E-03 7.48014900E-04 -3.50526732E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.943161 2.503985 -0.329192 - 1 -1.359380 1.820996 0.157416 - 1 -2.609654 3.004936 -0.843954 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.023561 0.079709 0.003945 - 1 0.037621 -0.087556 0.037729 - 1 -0.061182 0.007847 -0.041674 ------------------------------------------------------------- - - Torch energy -76.453514 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001875143 - - ML ENERGY -76.4535140991 - - TOTAL ENERGY -76.4537016135 - - - - L-BFGS-B optimizer new step - STATE AFTER 5 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.943161 2.503985 -0.329192 -A02H -1.359380 1.820996 0.157416 -A03H -2.609654 3.004936 -0.843954 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001875143 - - ML ENERGY -76.4535140991 - - TOTAL ENERGY -76.4537016135 - - - ENERGY CHANGE -0.0198829739 - RMS GRADIENT 0.0485109770 - MAXIMUM GRADIENT 0.0856810996 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.936718 2.506348 -0.325245 -A02H -1.382220 1.831369 0.140913 -A03H -2.593744 2.992886 -0.831768 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.82703158E-04 -1.32913765E-03 7.52529875E-04 -TORQUE 4.07390905E-03 -3.56912955E-04 -5.61504917E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.82703158E-04 1.32913765E-03 -7.52529875E-04 -TORQUE 1.08499343E-03 7.46922416E-04 -4.32941285E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.936718 2.506348 -0.325245 - 1 -1.382220 1.831369 0.140913 - 1 -2.593744 2.992886 -0.831768 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.044070 0.105832 0.013717 - 1 -0.006095 -0.069249 0.006093 - 1 -0.037975 -0.036583 -0.019810 ------------------------------------------------------------- - - Torch energy -76.457779 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001834435 - - ML ENERGY -76.4577789307 - - TOTAL ENERGY -76.4579623742 - - - - L-BFGS-B optimizer new step - STATE AFTER 6 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.936718 2.506348 -0.325245 -A02H -1.382220 1.831369 0.140913 -A03H -2.593744 2.992886 -0.831768 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001834435 - - ML ENERGY -76.4577789307 - - TOTAL ENERGY -76.4579623742 - - - ENERGY CHANGE -0.0042607607 - RMS GRADIENT 0.0460590680 - MAXIMUM GRADIENT 0.0983946404 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.941273 2.478124 -0.323911 -A02H -1.393773 1.851910 0.130491 -A03H -2.579113 3.002454 -0.823818 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 1.02181357E-03 -1.08064242E-03 7.89107405E-04 -TORQUE 4.13633340E-03 -3.55288151E-04 -5.64144192E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -1.02181357E-03 1.08064242E-03 -7.89107405E-04 -TORQUE 1.13588187E-03 7.51754801E-04 -6.42597962E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.941273 2.478124 -0.323911 - 1 -1.393773 1.851910 0.130491 - 1 -2.579113 3.002454 -0.823818 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.034265 0.025049 0.019212 - 1 -0.025413 -0.003969 -0.016347 - 1 -0.008852 -0.021080 -0.002865 ------------------------------------------------------------- - - Torch energy -76.462799 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002195157 - - ML ENERGY -76.4627990723 - - TOTAL ENERGY -76.4630185879 - - - - L-BFGS-B optimizer new step - STATE AFTER 7 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.941273 2.478124 -0.323911 -A02H -1.393773 1.851910 0.130491 -A03H -2.579113 3.002454 -0.823818 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002195157 - - ML ENERGY -76.4627990723 - - TOTAL ENERGY -76.4630185879 - - - ENERGY CHANGE -0.0050562138 - RMS GRADIENT 0.0186751186 - MAXIMUM GRADIENT 0.0338310228 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.955598 2.472580 -0.332460 -A02H -1.384141 1.852225 0.136893 -A03H -2.575041 3.008369 -0.822149 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.83550728E-04 -1.01130013E-03 7.71068529E-04 -TORQUE 4.06491360E-03 -3.37174112E-04 -5.50242019E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.83550728E-04 1.01130013E-03 -7.71068529E-04 -TORQUE 1.08291745E-03 7.12358928E-04 -5.71914784E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.955598 2.472580 -0.332460 - 1 -1.384141 1.852225 0.136893 - 1 -2.575041 3.008369 -0.822149 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.017798 0.039119 0.006460 - 1 -0.015308 -0.013494 -0.008370 - 1 -0.002490 -0.025625 0.001909 ------------------------------------------------------------- - - Torch energy -76.464951 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002273629 - - ML ENERGY -76.4649505615 - - TOTAL ENERGY -76.4651779244 - - - - L-BFGS-B optimizer new step - STATE AFTER 8 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.955598 2.472580 -0.332460 -A02H -1.384141 1.852225 0.136893 -A03H -2.575041 3.008369 -0.822149 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002273629 - - ML ENERGY -76.4649505615 - - TOTAL ENERGY -76.4651779244 - - - ENERGY CHANGE -0.0021593365 - RMS GRADIENT 0.0159427985 - MAXIMUM GRADIENT 0.0318456507 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.003619 2.428935 -0.357498 -A02H -1.348091 1.864346 0.159534 -A03H -2.566518 3.043661 -0.822432 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.29280673E-04 -6.18461483E-04 7.65771136E-04 -TORQUE 4.00327097E-03 -2.96400878E-04 -5.23928309E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.29280673E-04 6.18461483E-04 -7.65771136E-04 -TORQUE 9.71794583E-04 6.21382719E-04 -5.35606178E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.003619 2.428935 -0.357498 - 1 -1.348091 1.864346 0.159534 - 1 -2.566518 3.043661 -0.822432 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.057804 -0.005469 -0.036676 - 1 0.053305 -0.019904 0.037847 - 1 0.004499 0.025373 -0.001171 ------------------------------------------------------------- - - Torch energy -76.461815 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002722519 - - ML ENERGY -76.4618148804 - - TOTAL ENERGY -76.4620871323 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.973105 2.456668 -0.341588 -A02H -1.370998 1.856644 0.145147 -A03H -2.571934 3.021236 -0.822252 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.61110590E-04 -8.70338154E-04 7.67313944E-04 -TORQUE 4.03948147E-03 -3.21715822E-04 -5.40442285E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.61110590E-04 8.70338154E-04 -7.67313944E-04 -TORQUE 1.03945142E-03 6.77945504E-04 -5.53211499E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.973105 2.456668 -0.341588 - 1 -1.370998 1.856644 0.145147 - 1 -2.571934 3.021236 -0.822252 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.011457 0.028520 -0.011079 - 1 0.011114 -0.019613 0.009892 - 1 0.000343 -0.008907 0.001187 ------------------------------------------------------------- - - Torch energy -76.466713 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002455255 - - ML ENERGY -76.4667129517 - - TOTAL ENERGY -76.4669584772 - - - - L-BFGS-B optimizer new step - STATE AFTER 9 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.973105 2.456668 -0.341588 -A02H -1.370998 1.856644 0.145147 -A03H -2.571934 3.021236 -0.822252 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002455255 - - ML ENERGY -76.4667129517 - - TOTAL ENERGY -76.4669584772 - - - ENERGY CHANGE -0.0017805527 - RMS GRADIENT 0.0118129271 - MAXIMUM GRADIENT 0.0213401266 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.972274 2.450665 -0.340243 -A02H -1.372750 1.861409 0.143515 -A03H -2.571877 3.023333 -0.822644 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.75617579E-04 -8.29081862E-04 7.77482833E-04 -TORQUE 4.06992881E-03 -3.25441263E-04 -5.44082913E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.75617579E-04 8.29081862E-04 -7.77482833E-04 -TORQUE 1.05182531E-03 6.86352665E-04 -6.01295604E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.972274 2.450665 -0.340243 - 1 -1.372750 1.861409 0.143515 - 1 -2.571877 3.023333 -0.822644 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.003395 0.012382 -0.003511 - 1 0.003681 -0.008137 0.003355 - 1 -0.000286 -0.004246 0.000156 ------------------------------------------------------------- - - Torch energy -76.467163 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002510129 - - ML ENERGY -76.4671630859 - - TOTAL ENERGY -76.4674140988 - - - - L-BFGS-B optimizer new step - STATE AFTER 10 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.972274 2.450665 -0.340243 -A02H -1.372750 1.861409 0.143515 -A03H -2.571877 3.023333 -0.822644 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002510129 - - ML ENERGY -76.4671630859 - - TOTAL ENERGY -76.4674140988 - - - ENERGY CHANGE -0.0004556217 - RMS GRADIENT 0.0035393712 - MAXIMUM GRADIENT 0.0061785005 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.971234 2.449050 -0.339398 -A02H -1.373646 1.863607 0.142765 -A03H -2.572624 3.023291 -0.823218 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.80593394E-04 -8.22012936E-04 7.80039283E-04 -TORQUE 4.07913092E-03 -3.27545053E-04 -5.45580733E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.80593394E-04 8.22012936E-04 -7.80039283E-04 -TORQUE 1.05479059E-03 6.90617009E-04 -6.15476227E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.971234 2.449050 -0.339398 - 1 -1.373646 1.863607 0.142765 - 1 -2.572624 3.023291 -0.823218 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.002389 0.005807 0.001158 - 1 -0.000818 -0.003266 -0.000276 - 1 -0.001571 -0.002541 -0.000882 ------------------------------------------------------------- - - Torch energy -76.467216 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002523388 - - ML ENERGY -76.4672164917 - - TOTAL ENERGY -76.4674688305 - - - - L-BFGS-B optimizer new step - STATE AFTER 11 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.971234 2.449050 -0.339398 -A02H -1.373646 1.863607 0.142765 -A03H -2.572624 3.023291 -0.823218 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002523388 - - ML ENERGY -76.4672164917 - - TOTAL ENERGY -76.4674688305 - - - ENERGY CHANGE -0.0000547317 - RMS GRADIENT 0.0013084444 - MAXIMUM GRADIENT 0.0018839908 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.971687 2.449023 -0.339709 -A02H -1.373326 1.864093 0.142965 -A03H -2.572737 3.023040 -0.823301 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.77901169E-04 -8.21870358E-04 7.78157849E-04 -TORQUE 4.07238288E-03 -3.26790631E-04 -5.44628789E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.77901169E-04 8.21870358E-04 -7.78157849E-04 -TORQUE 1.05063278E-03 6.88726678E-04 -6.09473805E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.971687 2.449023 -0.339709 - 1 -1.373326 1.864093 0.142965 - 1 -2.572737 3.023040 -0.823301 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001347 0.006073 0.000404 - 1 -0.000323 -0.003376 0.000081 - 1 -0.001024 -0.002697 -0.000485 ------------------------------------------------------------- - - Torch energy -76.467224 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002523922 - - ML ENERGY -76.4672241211 - - TOTAL ENERGY -76.4674765132 - - - - L-BFGS-B optimizer new step - STATE AFTER 12 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.971687 2.449023 -0.339709 -A02H -1.373326 1.864093 0.142965 -A03H -2.572737 3.023040 -0.823301 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002523922 - - ML ENERGY -76.4672241211 - - TOTAL ENERGY -76.4674765132 - - - ENERGY CHANGE -0.0000076827 - RMS GRADIENT 0.0010251348 - MAXIMUM GRADIENT 0.0016664816 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.973210 2.449502 -0.340884 -A02H -1.371600 1.867459 0.144036 -A03H -2.574732 3.020697 -0.824625 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.62732924E-04 -8.32392841E-04 7.66640472E-04 -TORQUE 4.03492290E-03 -3.24017467E-04 -5.39785512E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.62732924E-04 8.32392841E-04 -7.66640472E-04 -TORQUE 1.02608724E-03 6.80145273E-04 -5.70996026E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.973210 2.449502 -0.340884 - 1 -1.371600 1.867459 0.144036 - 1 -2.574732 3.020697 -0.824625 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.001543 0.007359 -0.001848 - 1 0.001248 -0.004143 0.001308 - 1 0.000296 -0.003217 0.000540 ------------------------------------------------------------- - - Torch energy -76.467232 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002519758 - - ML ENERGY -76.4672317505 - - TOTAL ENERGY -76.4674837263 - - - - L-BFGS-B optimizer new step - STATE AFTER 13 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.973210 2.449502 -0.340884 -A02H -1.371600 1.867459 0.144036 -A03H -2.574732 3.020697 -0.824625 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002519758 - - ML ENERGY -76.4672317505 - - TOTAL ENERGY -76.4674837263 - - - ENERGY CHANGE -0.0000072130 - RMS GRADIENT 0.0015395669 - MAXIMUM GRADIENT 0.0022752191 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.976447 2.450969 -0.343471 -A02H -1.367027 1.878160 0.146779 -A03H -2.581672 3.013235 -0.829242 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.20751636E-04 -8.68937340E-04 7.34252725E-04 -TORQUE 3.93243072E-03 -3.17953630E-04 -5.26769508E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.20751636E-04 8.68937340E-04 -7.34252725E-04 -TORQUE 9.57434426E-04 6.58298748E-04 -4.61412366E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.976447 2.450969 -0.343471 - 1 -1.367027 1.878160 0.146779 - 1 -2.581672 3.013235 -0.829242 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.005982 0.009207 -0.005411 - 1 0.003757 -0.005329 0.003323 - 1 0.002225 -0.003878 0.002089 ------------------------------------------------------------- - - Torch energy -76.467255 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002505413 - - ML ENERGY -76.4672546387 - - TOTAL ENERGY -76.4675051799 - - - - L-BFGS-B optimizer new step - STATE AFTER 14 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.976447 2.450969 -0.343471 -A02H -1.367027 1.878160 0.146779 -A03H -2.581672 3.013235 -0.829242 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002505413 - - ML ENERGY -76.4672546387 - - TOTAL ENERGY -76.4675051799 - - - ENERGY CHANGE -0.0000214536 - RMS GRADIENT 0.0037836833 - MAXIMUM GRADIENT 0.0065063113 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.983405 2.455170 -0.349139 -A02H -1.355672 1.907656 0.153398 -A03H -2.601402 2.992448 -0.842398 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 8.12630543E-04 -9.69678065E-04 6.51158236E-04 -TORQUE 3.67218821E-03 -3.04320012E-04 -4.93691996E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -8.12630543E-04 9.69678065E-04 -6.51158236E-04 -TORQUE 7.83112648E-04 6.04013688E-04 -1.76901824E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.983405 2.455170 -0.349139 - 1 -1.355672 1.907656 0.153398 - 1 -2.601402 2.992448 -0.842398 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.012510 0.011854 -0.010817 - 1 0.008263 -0.007681 0.007018 - 1 0.004247 -0.004173 0.003799 ------------------------------------------------------------- - - Torch energy -76.467278 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002462634 - - ML ENERGY -76.4672775269 - - TOTAL ENERGY -76.4675237902 - - - - L-BFGS-B optimizer new step - STATE AFTER 15 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.983405 2.455170 -0.349139 -A02H -1.355672 1.907656 0.153398 -A03H -2.601402 2.992448 -0.842398 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002462634 - - ML ENERGY -76.4672775269 - - TOTAL ENERGY -76.4675237902 - - - ENERGY CHANGE -0.0000186103 - RMS GRADIENT 0.0074244308 - MAXIMUM GRADIENT 0.0130633752 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.996144 2.464859 -0.359591 -A02H -1.333065 1.972575 0.166122 -A03H -2.644669 2.946077 -0.871262 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 5.86904556E-04 -1.16848644E-03 4.80821993E-04 -TORQUE 3.13545245E-03 -2.76800108E-04 -4.24489558E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -5.86904556E-04 1.16848644E-03 -4.80821993E-04 -TORQUE 4.32086681E-04 4.90391145E-04 4.09324902E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.996144 2.464859 -0.359591 - 1 -1.333065 1.972575 0.166122 - 1 -2.644669 2.946077 -0.871262 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.018185 0.013642 -0.015764 - 1 0.016626 -0.012413 0.013850 - 1 0.001559 -0.001228 0.001914 ------------------------------------------------------------- - - Torch energy -76.467278 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002362377 - - ML ENERGY -76.4672775269 - - TOTAL ENERGY -76.4675137645 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.987205 2.458060 -0.352257 -A02H -1.348927 1.927025 0.157194 -A03H -2.614311 2.978612 -0.851010 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 7.44750675E-04 -1.03293746E-03 5.99609255E-04 -TORQUE 3.51046345E-03 -2.96337851E-04 -4.72945878E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -7.44750675E-04 1.03293746E-03 -5.99609255E-04 -TORQUE 6.76495521E-04 5.70297547E-04 9.50560895E-07 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.987205 2.458060 -0.352257 - 1 -1.348927 1.927025 0.157194 - 1 -2.614311 2.978612 -0.851010 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.014639 0.012820 -0.012645 - 1 0.010286 -0.008880 0.008693 - 1 0.004352 -0.003940 0.003953 ------------------------------------------------------------- - - Torch energy -76.467308 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002432618 - - ML ENERGY -76.4673080444 - - TOTAL ENERGY -76.4675513062 - - - - L-BFGS-B optimizer new step - STATE AFTER 16 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.987205 2.458060 -0.352257 -A02H -1.348927 1.927025 0.157194 -A03H -2.614311 2.978612 -0.851010 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002432618 - - ML ENERGY -76.4673080444 - - TOTAL ENERGY -76.4675513062 - - - ENERGY CHANGE -0.0000275160 - RMS GRADIENT 0.0087198201 - MAXIMUM GRADIENT 0.0152083439 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.012745 2.480136 -0.373048 -A02H -1.303194 2.072078 0.181878 -A03H -2.708130 2.874082 -0.913527 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 2.59587045E-04 -1.39994585E-03 2.41525043E-04 -TORQUE 2.35889804E-03 -2.34777871E-04 -3.21888695E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -2.59587045E-04 1.39994585E-03 -2.41525043E-04 -TORQUE -4.82646176E-05 3.19843289E-04 1.22851975E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.012745 2.480136 -0.373048 - 1 -1.303194 2.072078 0.181878 - 1 -2.708130 2.874082 -0.913527 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.017232 0.013106 -0.015281 - 1 0.033739 -0.020915 0.027240 - 1 -0.016507 0.007809 -0.011959 ------------------------------------------------------------- - - Torch energy -76.466705 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002201139 - - ML ENERGY -76.4667053223 - - TOTAL ENERGY -76.4669254361 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -1.995127 2.464908 -0.358706 -A02H -1.334742 1.972017 0.164851 -A03H -2.643411 2.946190 -0.870401 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 5.92268706E-04 -1.16528401E-03 4.85684593E-04 -TORQUE 3.14849443E-03 -2.78283797E-04 -4.25871844E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -5.92268706E-04 1.16528401E-03 -4.85684593E-04 -TORQUE 4.44375304E-04 4.93644249E-04 3.94094690E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -1.995127 2.464908 -0.358706 - 1 -1.334742 1.972017 0.164851 - 1 -2.643411 2.946190 -0.870401 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.016340 0.013585 -0.014177 - 1 0.013497 -0.010768 0.011311 - 1 0.002843 -0.002818 0.002866 ------------------------------------------------------------- - - Torch energy -76.467384 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002360831 - - ML ENERGY -76.4673843384 - - TOTAL ENERGY -76.4676204214 - - - - L-BFGS-B optimizer new step - STATE AFTER 17 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -1.995127 2.464908 -0.358706 -A02H -1.334742 1.972017 0.164851 -A03H -2.643411 2.946190 -0.870401 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002360831 - - ML ENERGY -76.4673843384 - - TOTAL ENERGY -76.4676204214 - - - ENERGY CHANGE -0.0000691152 - RMS GRADIENT 0.0100658393 - MAXIMUM GRADIENT 0.0169453886 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.020297 2.491120 -0.379279 -A02H -1.295161 2.125603 0.184303 -A03H -2.734063 2.832053 -0.930014 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 8.86246882E-05 -1.48079483E-03 1.20582949E-04 -TORQUE 1.93678044E-03 -2.08974403E-04 -2.64819316E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -8.86246882E-05 1.48079483E-03 -1.20582949E-04 -TORQUE -2.76823672E-04 2.25011472E-04 1.62511699E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.020297 2.491120 -0.379279 - 1 -1.295161 2.125603 0.184303 - 1 -2.734063 2.832053 -0.930014 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.016529 0.018395 -0.014987 - 1 0.032427 -0.021129 0.026221 - 1 -0.015899 0.002734 -0.011233 ------------------------------------------------------------- - - Torch energy -76.466820 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002080833 - - ML ENERGY -76.4668197632 - - TOTAL ENERGY -76.4670278464 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.002883 2.472985 -0.365046 -A02H -1.322545 2.019344 0.170845 -A03H -2.671345 2.911019 -0.888771 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 4.35293422E-04 -1.28184440E-03 3.70604563E-04 -TORQUE 2.77137107E-03 -2.57758788E-04 -3.76085115E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -4.35293422E-04 1.28184440E-03 -3.70604563E-04 -TORQUE 2.16080557E-04 4.11846397E-04 7.84898305E-04 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.002883 2.472985 -0.365046 - 1 -1.322545 2.019344 0.170845 - 1 -2.671345 2.911019 -0.888771 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.017134 0.015558 -0.015008 - 1 0.014672 -0.011846 0.012311 - 1 0.002462 -0.003712 0.002696 ------------------------------------------------------------- - - Torch energy -76.467445 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002275880 - - ML ENERGY -76.4674453735 - - TOTAL ENERGY -76.4676729616 - - - - L-BFGS-B optimizer new step - STATE AFTER 18 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.002883 2.472985 -0.365046 -A02H -1.322545 2.019344 0.170845 -A03H -2.671345 2.911019 -0.888771 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002275880 - - ML ENERGY -76.4674453735 - - TOTAL ENERGY -76.4676729616 - - - ENERGY CHANGE -0.0000525401 - RMS GRADIENT 0.0108388691 - MAXIMUM GRADIENT 0.0177762364 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.022002 2.485082 -0.379343 -A02H -1.296823 2.135264 0.182091 -A03H -2.734421 2.835136 -0.930845 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 9.09630916E-05 -1.42276372E-03 1.23299933E-04 -TORQUE 1.92382902E-03 -2.09101330E-04 -2.62252850E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -9.09630916E-05 1.42276372E-03 -1.23299933E-04 -TORQUE -2.83269939E-04 2.25378184E-04 1.60004450E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.022002 2.485082 -0.379343 - 1 -1.296823 2.135264 0.182091 - 1 -2.734421 2.835136 -0.930845 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.013064 0.002828 -0.010143 - 1 0.027490 -0.011604 0.021297 - 1 -0.014427 0.008776 -0.011154 ------------------------------------------------------------- - - Torch energy -76.467270 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002151584 - - ML ENERGY -76.4672698975 - - TOTAL ENERGY -76.4674850559 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.010210 2.477621 -0.370525 -A02H -1.312687 2.063771 0.175155 -A03H -2.695519 2.881937 -0.904895 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE 3.03019292E-04 -1.34623934E-03 2.75002162E-04 -TORQUE 2.44800375E-03 -2.39657138E-04 -3.32787906E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE -3.03019292E-04 1.34623934E-03 -2.75002162E-04 -TORQUE 2.25066147E-05 3.41109295E-04 1.10232050E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.010210 2.477621 -0.370525 - 1 -1.312687 2.063771 0.175155 - 1 -2.695519 2.881937 -0.904895 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.016098 0.010788 -0.013542 - 1 0.017057 -0.010732 0.013813 - 1 -0.000959 -0.000057 -0.000271 ------------------------------------------------------------- - - Torch energy -76.467560 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002227587 - - ML ENERGY -76.4675598145 - - TOTAL ENERGY -76.4677825732 - - - - L-BFGS-B optimizer new step - STATE AFTER 19 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.010210 2.477621 -0.370525 -A02H -1.312687 2.063771 0.175155 -A03H -2.695519 2.881937 -0.904895 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002227587 - - ML ENERGY -76.4675598145 - - TOTAL ENERGY -76.4677825732 - - - ENERGY CHANGE -0.0001096116 - RMS GRADIENT 0.0105078743 - MAXIMUM GRADIENT 0.0167716068 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.025251 2.499414 -0.383211 -A02H -1.296630 2.180942 0.179523 -A03H -2.754222 2.797990 -0.942749 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -4.54653933E-05 -1.48654494E-03 2.58971742E-05 -TORQUE 1.57654286E-03 -1.90530655E-04 -2.16164375E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 4.54653933E-05 1.48654494E-03 -2.58971742E-05 -TORQUE -4.60063322E-04 1.52037888E-04 1.91219389E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.025251 2.499414 -0.383211 - 1 -1.296630 2.180942 0.179523 - 1 -2.754222 2.797990 -0.942749 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 -0.004443 0.012893 -0.005325 - 1 0.016644 -0.012584 0.013773 - 1 -0.012201 -0.000309 -0.008447 ------------------------------------------------------------- - - Torch energy -76.467690 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001986693 - - ML ENERGY -76.4676895142 - - TOTAL ENERGY -76.4678881835 - - - - L-BFGS-B optimizer new step - STATE AFTER 20 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.025251 2.499414 -0.383211 -A02H -1.296630 2.180942 0.179523 -A03H -2.754222 2.797990 -0.942749 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001986693 - - ML ENERGY -76.4676895142 - - TOTAL ENERGY -76.4678881835 - - - ENERGY CHANGE -0.0001056103 - RMS GRADIENT 0.0093492127 - MAXIMUM GRADIENT 0.0158725696 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028839 2.498752 -0.384941 -A02H -1.305831 2.215130 0.170065 -A03H -2.755216 2.781118 -0.942743 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.04654752E-04 -1.40897540E-03 -1.40966939E-05 -TORQUE 1.37291139E-03 -1.78409555E-04 -1.87507254E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.04654752E-04 1.40897540E-03 1.40966939E-05 -TORQUE -5.36815535E-04 1.15144785E-04 1.99120613E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028839 2.498752 -0.384941 - 1 -1.305831 2.215130 0.170065 - 1 -2.755216 2.781118 -0.942743 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.003565 -0.000025 0.002848 - 1 -0.016574 0.005790 -0.012780 - 1 0.013008 -0.005765 0.009932 ------------------------------------------------------------- - - Torch energy -76.467674 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0002000148 - - ML ENERGY -76.4676742554 - - TOTAL ENERGY -76.4678742702 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.026993 2.499093 -0.384051 -A02H -1.301097 2.197541 0.174931 -A03H -2.754705 2.789798 -0.942746 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -7.42411242E-05 -1.44961668E-03 6.42508204E-06 -TORQUE 1.47801075E-03 -1.84612240E-04 -2.02302531E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 7.42411242E-05 1.44961668E-03 -6.42508204E-06 -TORQUE -4.97437382E-04 1.34073228E-04 1.95091329E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.026993 2.499093 -0.384051 - 1 -1.301097 2.197541 0.174931 - 1 -2.754705 2.789798 -0.942746 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.000850 0.005959 -0.000263 - 1 -0.001102 -0.002704 -0.000389 - 1 0.000252 -0.003255 0.000652 ------------------------------------------------------------- - - Torch energy -76.467972 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001993169 - - ML ENERGY -76.4679718018 - - TOTAL ENERGY -76.4681711186 - - - - L-BFGS-B optimizer new step - STATE AFTER 21 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.026993 2.499093 -0.384051 -A02H -1.301097 2.197541 0.174931 -A03H -2.754705 2.789798 -0.942746 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001993169 - - ML ENERGY -76.4679718018 - - TOTAL ENERGY -76.4681711186 - - - ENERGY CHANGE -0.0002829351 - RMS GRADIENT 0.0011399434 - MAXIMUM GRADIENT 0.0018821703 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.034130 2.506712 -0.389555 -A02H -1.295988 2.248190 0.175297 -A03H -2.776757 2.755564 -0.956928 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -2.19005802E-04 -1.45352905E-03 -9.44119381E-05 -TORQUE 1.10012114E-03 -1.62472306E-04 -1.50891685E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 2.19005802E-04 1.45352905E-03 9.44119381E-05 -TORQUE -6.94052226E-04 5.21816184E-05 2.26495757E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.034130 2.506712 -0.389555 - 1 -1.295988 2.248190 0.175297 - 1 -2.776757 2.755564 -0.956928 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.004909 0.004462 0.003255 - 1 0.002357 -0.003871 0.002051 - 1 -0.007266 -0.000592 -0.005306 ------------------------------------------------------------- - - Torch energy -76.467964 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001908378 - - ML ENERGY -76.4679641724 - - TOTAL ENERGY -76.4681550101 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459875E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459875E-05 -TORQUE -5.49230915E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer new step - STATE AFTER 22 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - ENERGY CHANGE -0.0000054106 - RMS GRADIENT 0.0009594780 - MAXIMUM GRADIENT 0.0017229911 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.050897 2.523886 -0.402594 -A02H -1.286184 2.356659 0.175275 -A03H -2.820656 2.681325 -0.984708 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -5.40461678E-04 -1.39654112E-03 -3.16258616E-04 -TORQUE 2.36722864E-04 -1.11448230E-04 -3.31752757E-04 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 5.40461678E-04 1.39654112E-03 3.16258616E-04 -TORQUE -1.12694318E-03 -1.33693654E-04 2.93557331E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.050897 2.523886 -0.402594 - 1 -1.286184 2.356659 0.175275 - 1 -2.820656 2.681325 -0.984708 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.004852 0.004934 0.003905 - 1 0.024041 -0.008060 0.018056 - 1 -0.028893 0.003126 -0.021961 ------------------------------------------------------------- - - Torch energy -76.467201 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001713392 - - ML ENERGY -76.4672012329 - - TOTAL ENERGY -76.4673725721 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.032919 2.505286 -0.388642 -A02H -1.297259 2.237666 0.175073 -A03H -2.771563 2.762508 -0.953505 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.89957480E-04 -1.45266189E-03 -7.43548550E-05 -TORQUE 1.17519604E-03 -1.66338884E-04 -1.61139020E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.89957480E-04 1.45266189E-03 7.43548550E-05 -TORQUE -6.54772728E-04 6.80990257E-05 2.20114320E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.032919 2.505286 -0.388642 - 1 -1.297259 2.237666 0.175073 - 1 -2.771563 2.762508 -0.953505 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.002691 0.005303 0.001440 - 1 0.000759 -0.003397 0.000891 - 1 -0.003450 -0.001906 -0.002331 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001924749 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681719061 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.029741 2.501998 -0.386175 -A02H -1.299217 2.216629 0.175037 -A03H -2.762884 2.776860 -0.947988 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.28924127E-04 -1.45274994E-03 -3.17809030E-05 -TORQUE 1.33558107E-03 -1.76118524E-04 -1.82944108E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.28924127E-04 1.45274994E-03 3.17809030E-05 -TORQUE -5.71876306E-04 1.03082110E-04 2.06995268E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.029741 2.501998 -0.386175 - 1 -1.299217 2.216629 0.175037 - 1 -2.762884 2.776860 -0.947988 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.002055 0.005488 0.000809 - 1 -0.000459 -0.002959 0.000031 - 1 -0.001595 -0.002529 -0.000840 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001961101 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681755412 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.029043 2.501276 -0.385633 -A02H -1.299646 2.212011 0.175029 -A03H -2.760979 2.780011 -0.946778 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.15549149E-04 -1.45238339E-03 -2.24332169E-05 -TORQUE 1.37062201E-03 -1.78265024E-04 -1.87705460E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.15549149E-04 1.45238339E-03 2.24332169E-05 -TORQUE -5.53682322E-04 1.10737317E-04 2.04107182E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.029043 2.501276 -0.385633 - 1 -1.299646 2.212011 0.175029 - 1 -2.760979 2.780011 -0.946778 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001917 0.005532 0.000672 - 1 -0.000618 -0.002896 -0.000075 - 1 -0.001299 -0.002636 -0.000597 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001969040 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681763352 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028906 2.501134 -0.385527 -A02H -1.299731 2.211101 0.175028 -A03H -2.760603 2.780632 -0.946539 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12913255E-04 -1.45229480E-03 -2.05902445E-05 -TORQUE 1.37752339E-03 -1.78688151E-04 -1.88643104E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12913255E-04 1.45229480E-03 2.05902445E-05 -TORQUE -5.50095517E-04 1.12245473E-04 2.03537450E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028906 2.501134 -0.385527 - 1 -1.299731 2.211101 0.175028 - 1 -2.760603 2.780632 -0.946539 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001891 0.005540 0.000646 - 1 -0.000646 -0.002885 -0.000093 - 1 -0.001245 -0.002655 -0.000553 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970604 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681764916 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028879 2.501106 -0.385506 -A02H -1.299748 2.210924 0.175027 -A03H -2.760531 2.780753 -0.946493 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12401051E-04 -1.45227697E-03 -2.02320913E-05 -TORQUE 1.37886428E-03 -1.78770376E-04 -1.88825278E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12401051E-04 1.45227697E-03 2.02320913E-05 -TORQUE -5.49398488E-04 1.12538516E-04 2.03426720E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028879 2.501106 -0.385506 - 1 -1.299748 2.210924 0.175027 - 1 -2.760531 2.780753 -0.946493 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001886 0.005542 0.000640 - 1 -0.000650 -0.002883 -0.000096 - 1 -0.001235 -0.002659 -0.000544 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970908 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765219 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028874 2.501101 -0.385502 -A02H -1.299751 2.210890 0.175027 -A03H -2.760516 2.780776 -0.946484 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12301770E-04 -1.45227348E-03 -2.01626689E-05 -TORQUE 1.37912419E-03 -1.78786314E-04 -1.88860588E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12301770E-04 1.45227348E-03 2.01626689E-05 -TORQUE -5.49263380E-04 1.12595317E-04 2.03405256E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028874 2.501101 -0.385502 - 1 -1.299751 2.210890 0.175027 - 1 -2.760516 2.780776 -0.946484 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002883 -0.000097 - 1 -0.001233 -0.002660 -0.000543 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970967 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765278 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501100 -0.385501 -A02H -1.299751 2.210883 0.175027 -A03H -2.760514 2.780780 -0.946482 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12282535E-04 -1.45227281E-03 -2.01492191E-05 -TORQUE 1.37917454E-03 -1.78789402E-04 -1.88867429E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12282535E-04 1.45227281E-03 2.01492191E-05 -TORQUE -5.49237204E-04 1.12606321E-04 2.03401097E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501100 -0.385501 - 1 -1.299751 2.210883 0.175027 - 1 -2.760514 2.780780 -0.946482 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001884 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970978 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765290 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780781 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12278809E-04 -1.45227268E-03 -2.01466135E-05 -TORQUE 1.37918429E-03 -1.78790000E-04 -1.88868755E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12278809E-04 1.45227268E-03 2.01466135E-05 -TORQUE -5.49232134E-04 1.12608453E-04 2.03400292E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780781 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001884 0.005542 0.000639 - 1 -0.000652 -0.002883 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970980 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12278087E-04 -1.45227265E-03 -2.01461088E-05 -TORQUE 1.37918618E-03 -1.78790116E-04 -1.88869011E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12278087E-04 1.45227265E-03 2.01461088E-05 -TORQUE -5.49231151E-04 1.12608866E-04 2.03400136E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277948E-04 -1.45227265E-03 -2.01460110E-05 -TORQUE 1.37918655E-03 -1.78790139E-04 -1.88869061E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277948E-04 1.45227265E-03 2.01460110E-05 -TORQUE -5.49230961E-04 1.12608946E-04 2.03400105E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277921E-04 -1.45227265E-03 -2.01459921E-05 -TORQUE 1.37918662E-03 -1.78790143E-04 -1.88869071E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277921E-04 1.45227265E-03 2.01459921E-05 -TORQUE -5.49230924E-04 1.12608961E-04 2.03400100E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277915E-04 -1.45227265E-03 -2.01459884E-05 -TORQUE 1.37918663E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277915E-04 1.45227265E-03 2.01459884E-05 -TORQUE -5.49230917E-04 1.12608964E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459877E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459877E-05 -TORQUE -5.49230916E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459875E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459875E-05 -TORQUE -5.49230915E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459876E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459876E-05 -TORQUE -5.49230915E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459877E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459877E-05 -TORQUE -5.49230916E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer direction search - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - GRADIENT ON FRAGMENT 1 (tip3p_mm_l) - -FORCE -1.12277914E-04 -1.45227265E-03 -2.01459877E-05 -TORQUE 1.37918664E-03 -1.78790144E-04 -1.88869073E-03 - - GRADIENT ON FRAGMENT 2 (tip3p_mm_l) - -FORCE 1.12277914E-04 1.45227265E-03 2.01459877E-05 -TORQUE -5.49230916E-04 1.12608965E-04 2.03400098E-03 - - - - TORCH INFO ------------ - - Special fragment coordinates (Angstroms) ------------------------------------------------------------ - Atom X Y Z - 8 -2.028873 2.501099 -0.385501 - 1 -1.299752 2.210882 0.175027 - 1 -2.760513 2.780782 -0.946481 ------------------------------------------------------------ - - Special fragment atom gradients ------------------------------------------------------------ - Atom X Y Z - 8 0.001885 0.005542 0.000639 - 1 -0.000652 -0.002882 -0.000097 - 1 -0.001233 -0.002660 -0.000542 ------------------------------------------------------------- - - Torch energy -76.467979 - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - - L-BFGS-B optimizer new step - STATE AFTER 23 STEPS - - GEOMETRY (ANGSTROMS) - -A01O -2.028873 2.501099 -0.385501 -A02H -1.299752 2.210882 0.175027 -A03H -2.760513 2.780782 -0.946481 -A01O -1.815220 5.663988 -0.000000 -A02H -1.617480 4.725461 0.001936 -A03H -2.476026 5.736906 -0.714908 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000000000 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY -0.0001970981 - - ML ENERGY -76.4679794312 - - TOTAL ENERGY -76.4681765292 - - - ENERGY CHANGE 0.0000000000 - RMS GRADIENT 0.0009594780 - MAXIMUM GRADIENT 0.0017229911 - - - -L-BFGS-B is unable to make an optimization step - -OPTIMIZATION HAS NOT CONVERGED -ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_1a.out.x b/tests/total_1a.out.x deleted file mode 100644 index 71bee636..00000000 --- a/tests/total_1a.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00019229 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001922903 - - - REFERENCE ENERGY 0.0001922903 - COMPUTED ENERGY 0.0001922903 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_1a.out.y b/tests/total_1a.out.y deleted file mode 100644 index ca3e5577..00000000 --- a/tests/total_1a.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00019229 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0002900482 - POLARIZATION ENERGY -0.0000123244 - DISPERSION ENERGY -0.0000989033 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001922903 - - - REFERENCE ENERGY 0.0001922903 - COMPUTED ENERGY 0.0001922903 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.18764173E-05 -3.68300400E-05 -4.84355165E-05 -N F0001 7.18743020E-05 -3.68299659E-05 -4.84354978E-05 MATCH -A D0001 -2.25934855E-04 5.11786089E-04 -1.46483415E-04 -N D0001 -2.25913235E-04 5.11772245E-04 -1.46492005E-04 MATCH -A F0002 -7.18764173E-05 3.68300400E-05 4.84355165E-05 -N F0002 -7.18743020E-05 3.68299659E-05 4.84354978E-05 MATCH -A D0002 -1.22058589E-04 9.58458830E-05 1.27736402E-04 -N D0002 -1.22053382E-04 9.57850231E-05 1.27715573E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_2a.out.x b/tests/total_2a.out.x deleted file mode 100644 index 62b09790..00000000 --- a/tests/total_2a.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000744086 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY -0.0014688087 - EXCHANGE REPULSION ENERGY 0.0008442709 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0007439848 - - - REFERENCE ENERGY 0.0007440865 - COMPUTED ENERGY 0.0007439848 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.17546377E-04 -7.04872872E-04 -1.76890881E-03 -N F0001 -2.17546324E-04 -7.04872384E-04 -1.76890881E-03 MATCH -A D0001 -2.64725799E-03 5.49129688E-04 -2.64725799E-03 -N D0001 -2.64722081E-03 5.49051673E-04 -2.64722081E-03 MATCH -A F0002 -6.59584680E-04 1.12614370E-04 -4.84253527E-04 -N F0002 -6.59630793E-04 1.12634811E-04 -4.84252641E-04 MATCH -A D0002 1.93169948E-05 5.42796335E-04 -3.58482255E-04 -N D0002 1.89113421E-05 5.42450683E-04 -3.58067196E-04 MATCH -A F0003 5.72639160E-04 4.07225755E-04 8.46770503E-04 -N F0003 5.72639039E-04 4.07225722E-04 8.46770656E-04 MATCH -A D0003 -4.98345774E-04 -5.10568683E-04 1.47044945E-03 -N D0003 -4.98319197E-04 -5.10575914E-04 1.47042023E-03 MATCH -A F0004 -9.71796513E-05 4.51487326E-04 9.90339508E-04 -N F0004 -9.71793827E-05 4.51487300E-04 9.90339591E-04 MATCH -A D0004 5.89746848E-04 1.35652965E-04 1.96605226E-03 -N D0004 5.89737700E-04 1.35687973E-04 1.96601028E-03 MATCH -A F0005 4.01671548E-04 -2.66454578E-04 4.16052328E-04 -N F0005 4.01717466E-04 -2.66475439E-04 4.16051210E-04 MATCH -A D0005 -9.02404715E-04 -1.54216179E-04 2.90080785E-04 -N D0005 -9.02306463E-04 -1.54185708E-04 2.90051540E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_2a.out.y b/tests/total_2a.out.y deleted file mode 100644 index eb58a83a..00000000 --- a/tests/total_2a.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000744086 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0015865518 - POLARIZATION ENERGY -0.0002180292 - DISPERSION ENERGY -0.0014688087 - EXCHANGE REPULSION ENERGY 0.0008442709 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0007439848 - - - REFERENCE ENERGY 0.0007440865 - COMPUTED ENERGY 0.0007439848 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.17546377E-04 -7.04872872E-04 -1.76890881E-03 -N F0001 -2.17546324E-04 -7.04872385E-04 -1.76890881E-03 MATCH -A D0001 -2.64725799E-03 5.49129688E-04 -2.64725799E-03 -N D0001 -2.64722080E-03 5.49051674E-04 -2.64722080E-03 MATCH -A F0002 -6.59584680E-04 1.12614370E-04 -4.84253527E-04 -N F0002 -6.59630792E-04 1.12634811E-04 -4.84252640E-04 MATCH -A D0002 1.93169948E-05 5.42796335E-04 -3.58482255E-04 -N D0002 1.89113414E-05 5.42450683E-04 -3.58067197E-04 MATCH -A F0003 5.72639160E-04 4.07225755E-04 8.46770503E-04 -N F0003 5.72639039E-04 4.07225722E-04 8.46770656E-04 MATCH -A D0003 -4.98345774E-04 -5.10568683E-04 1.47044945E-03 -N D0003 -4.98319197E-04 -5.10575914E-04 1.47042023E-03 MATCH -A F0004 -9.71796513E-05 4.51487326E-04 9.90339508E-04 -N F0004 -9.71793828E-05 4.51487300E-04 9.90339591E-04 MATCH -A D0004 5.89746848E-04 1.35652965E-04 1.96605226E-03 -N D0004 5.89737700E-04 1.35687973E-04 1.96601028E-03 MATCH -A F0005 4.01671548E-04 -2.66454578E-04 4.16052328E-04 -N F0005 4.01717463E-04 -2.66475439E-04 4.16051211E-04 MATCH -A D0005 -9.02404715E-04 -1.54216179E-04 2.90080785E-04 -N D0005 -9.02306464E-04 -1.54185709E-04 2.90051540E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:48 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_3a.out.x b/tests/total_3a.out.x deleted file mode 100644 index c28f31fe..00000000 --- a/tests/total_3a.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:58 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00614088 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026552983 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0061420197 - - - REFERENCE ENERGY 0.0061408841 - COMPUTED ENERGY 0.0061420197 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 5.07513193E-03 3.30337376E-03 -6.86670118E-04 -N F0001 5.07404201E-03 3.30213722E-03 -6.86377870E-04 MATCH -A D0001 4.18265763E-05 -5.57979623E-03 -2.18095070E-03 -N D0001 4.23140542E-05 -5.57969472E-03 -2.18105769E-03 MATCH -A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 -N F0002 2.40679823E-04 -3.79862873E-03 1.75417309E-04 MATCH -A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 -N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH -A F0003 -7.09470912E-03 -3.88899429E-03 -1.49275086E-03 -N F0003 -7.09429176E-03 -3.88872217E-03 -1.49239779E-03 MATCH -A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 -N D0003 -4.67896066E-03 -1.11098922E-03 4.03802477E-03 MATCH -A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 -N F0004 -5.09908590E-03 -4.17565735E-03 8.77473835E-04 MATCH -A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 -N D0004 -2.55352965E-03 2.84969285E-03 -1.68401507E-03 MATCH -A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 -N F0005 -1.71798373E-03 2.29303809E-03 -8.25374427E-04 MATCH -A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 -N D0005 -7.87921366E-03 1.56924027E-02 -7.15842538E-03 MATCH -A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 -N F0006 6.12972313E-03 2.42185995E-03 -5.82058464E-04 MATCH -A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 -N D0006 7.48299689E-03 -2.96346068E-03 3.18538190E-03 MATCH -A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 -N F0007 6.69648085E-04 -9.63568878E-05 -2.44536275E-03 MATCH -A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 -N D0007 -1.17224565E-03 -4.43718397E-04 -3.66278694E-03 MATCH -A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 -N F0008 -4.98535088E-04 -1.14237166E-04 3.40216616E-03 MATCH -A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 -N D0008 4.56217252E-03 -3.86390818E-03 9.57053160E-03 MATCH -A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 -N F0009 2.29580338E-03 4.05656695E-03 1.57651432E-03 MATCH -A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 -N D0009 3.76174789E-03 -8.74766391E-04 5.42841681E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:54:59 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_3a.out.y b/tests/total_3a.out.y deleted file mode 100644 index d76be0ce..00000000 --- a/tests/total_3a.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:49 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.00614088 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0039531505 - POLARIZATION ENERGY -0.0026552983 - DISPERSION ENERGY -0.0173897265 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0061420197 - - - REFERENCE ENERGY 0.0061408841 - COMPUTED ENERGY 0.0061420197 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 5.07513193E-03 3.30337376E-03 -6.86670118E-04 -N F0001 5.07404201E-03 3.30213730E-03 -6.86377903E-04 MATCH -A D0001 4.18265762E-05 -5.57979623E-03 -2.18095070E-03 -N D0001 4.23140584E-05 -5.57969471E-03 -2.18105769E-03 MATCH -A F0002 2.40427169E-04 -3.79847191E-03 1.75662232E-04 -N F0002 2.40679826E-04 -3.79862868E-03 1.75417294E-04 MATCH -A D0002 -5.87879171E-03 -5.72201281E-03 6.15276586E-03 -N D0002 -5.87773162E-03 -5.72172425E-03 6.15179411E-03 MATCH -A F0003 -7.09470912E-03 -3.88899429E-03 -1.49275086E-03 -N F0003 -7.09429177E-03 -3.88872215E-03 -1.49239786E-03 MATCH -A D0003 -4.67858147E-03 -1.11088917E-03 4.03854955E-03 -N D0003 -4.67896066E-03 -1.11098922E-03 4.03802479E-03 MATCH -A F0004 -5.09988447E-03 -4.17736644E-03 8.77498822E-04 -N F0004 -5.09908587E-03 -4.17565736E-03 8.77473857E-04 MATCH -A D0004 -2.55313527E-03 2.85064100E-03 -1.68367615E-03 -N D0004 -2.55352965E-03 2.84969283E-03 -1.68401508E-03 MATCH -A F0005 -1.71793315E-03 2.29314071E-03 -8.25580778E-04 -N F0005 -1.71798374E-03 2.29303808E-03 -8.25374426E-04 MATCH -A D0005 -7.88146190E-03 1.56926330E-02 -7.16000192E-03 -N D0005 -7.87921365E-03 1.56924027E-02 -7.15842538E-03 MATCH -A F0006 6.13027945E-03 2.42193881E-03 -5.81745051E-04 -N F0006 6.12972314E-03 2.42185988E-03 -5.82058443E-04 MATCH -A D0006 7.48347319E-03 -2.96307229E-03 3.18399970E-03 -N D0006 7.48299690E-03 -2.96346067E-03 3.18538192E-03 MATCH -A F0007 6.69655136E-04 -9.63615153E-05 -2.44537341E-03 -N F0007 6.69648096E-04 -9.63569199E-05 -2.44536276E-03 MATCH -A D0007 -1.17235043E-03 -4.43743683E-04 -3.66299820E-03 -N D0007 -1.17224565E-03 -4.43718399E-04 -3.66278695E-03 MATCH -A F0008 -4.98808394E-04 -1.13761029E-04 3.40241720E-03 -N F0008 -4.98535162E-04 -1.14237125E-04 3.40216623E-03 MATCH -A D0008 4.56102928E-03 -3.86472512E-03 9.56899052E-03 -N D0008 4.56217251E-03 -3.86390818E-03 9.57053161E-03 MATCH -A F0009 2.29584146E-03 4.05650190E-03 1.57654196E-03 -N F0009 2.29580347E-03 4.05656696E-03 1.57651431E-03 MATCH -A D0009 3.76197491E-03 -8.74699077E-04 5.42879983E-03 -N D0009 3.76174788E-03 -8.74766390E-04 5.42841682E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:29:50 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_4a.out.y b/tests/total_4a.out.y deleted file mode 100644 index 38ec40a9..00000000 --- a/tests/total_4a.out.y +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:29:50 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00955975 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033615276 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0070273729 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0095597482 - - - REFERENCE ENERGY -0.0095597483 - COMPUTED ENERGY -0.0095597482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 -N F0001 -2.91183437E-04 -6.42370904E-04 6.44316108E-06 MATCH -A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 -N D0001 1.27120436E-05 -2.67738606E-06 2.47146993E-05 MATCH -A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 -N F0002 -1.48667704E-04 -8.30044354E-05 -4.05407873E-05 MATCH -A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 -N D0002 -7.48788412E-04 1.65595940E-04 1.21337912E-03 MATCH -A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 -N F0003 3.25523112E-04 -6.54002372E-05 -9.90874884E-05 MATCH -A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 -N D0003 2.23613718E-03 8.28726466E-04 2.26856230E-03 MATCH -A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 -N F0004 1.61924204E-04 -9.77834275E-04 6.06689816E-05 MATCH -A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 -N D0004 1.39582333E-03 2.88496398E-04 -1.47139483E-04 MATCH -A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 -N F0005 -7.89919939E-06 -1.04844720E-04 1.69896719E-04 MATCH -A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 -N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH -A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 -N F0006 -1.04136898E-05 7.99795581E-05 -1.78880716E-05 MATCH -A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 -N D0006 3.34307616E-05 2.78538017E-05 3.34307617E-05 MATCH -A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 -N F0007 -2.35920578E-04 3.02204191E-04 6.75686135E-05 MATCH -A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 -N D0007 8.36317759E-05 5.83669358E-06 8.36317758E-05 MATCH -A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 -N F0008 2.92985504E-04 5.76513709E-04 -2.10087047E-05 MATCH -A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 -N D0008 -1.77273862E-05 1.83337993E-04 1.82678513E-05 MATCH -A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 -N F0009 -9.52567202E-05 7.11858476E-04 -1.17282425E-04 MATCH -A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 -N D0009 -7.96755209E-05 5.77963054E-04 -7.96755241E-05 MATCH -A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 -N F0010 3.16855480E-05 8.89165951E-06 -2.54654052E-06 MATCH -A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 -N D0010 5.86782180E-05 -5.69323949E-05 3.01471097E-05 MATCH -A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 -N F0011 3.08087703E-05 8.60024623E-05 -7.72683018E-06 MATCH -A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 -N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH -A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 -N F0012 -5.35858097E-05 1.08004594E-04 1.50339163E-06 MATCH -A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 -N D0012 2.89797672E-05 -1.65559621E-04 5.76734878E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:02 2025 -TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_4a.out_bad b/tests/total_4a.out_bad deleted file mode 100644 index 4e7b6c78..00000000 --- a/tests/total_4a.out_bad +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:54:59 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00955975 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033615276 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0070273729 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0095597482 - - - REFERENCE ENERGY -0.0095597483 - COMPUTED ENERGY -0.0095597482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 -N F0001 -2.91183423E-04 -6.42370865E-04 6.44315597E-06 MATCH -A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 -N D0001 1.27120449E-05 -2.67739219E-06 2.47146988E-05 MATCH -A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 -N F0002 -1.48667714E-04 -8.30044288E-05 -4.05407660E-05 MATCH -A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 -N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH -A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 -N F0003 3.25523105E-04 -6.54002556E-05 -9.90874509E-05 MATCH -A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 -N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH -A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 -N F0004 1.61924200E-04 -9.77834273E-04 6.06690158E-05 MATCH -A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 -N D0004 1.39582333E-03 2.88496397E-04 -1.47139483E-04 MATCH -A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 -N F0005 -7.89921051E-06 -1.04844725E-04 1.69896737E-04 MATCH -A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 -N D0005 -1.37629496E-03 -8.77607227E-05 7.88675500E-04 MATCH -A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 -N F0006 -1.04136963E-05 7.99795428E-05 -1.78880765E-05 MATCH -A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 -N D0006 3.34307600E-05 2.78538011E-05 3.34307652E-05 MATCH -A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 -N F0007 -2.35920533E-04 3.02204123E-04 6.75685594E-05 MATCH -A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 -N D0007 8.36317735E-05 5.83668846E-06 8.36317742E-05 MATCH -A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 -N F0008 2.92985484E-04 5.76513694E-04 -2.10087259E-05 MATCH -A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 -N D0008 -1.77273893E-05 1.83337992E-04 1.82678472E-05 MATCH -A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 -N F0009 -9.52567538E-05 7.11858442E-04 -1.17282433E-04 MATCH -A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 -N D0009 -7.96755258E-05 5.77963056E-04 -7.96755213E-05 MATCH -A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 -N F0010 3.16855412E-05 6.16038802E-02 -2.54655306E-06 DOES NOT MATCH -A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 -N D0010 5.86782170E-05 -5.69323948E-05 3.01471098E-05 MATCH -A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 -N F0011 3.08087572E-05 8.60024674E-05 -7.72683279E-06 MATCH -A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 -N D0011 -1.24550763E-04 1.57551879E-04 -1.24550760E-04 MATCH -A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 -N F0012 -5.35858115E-05 1.08004575E-04 1.50338879E-06 MATCH -A D0012 2.89747243E-05 -1.65577799E-04 5.76819304E-05 -N D0012 2.89797642E-05 -1.65559619E-04 5.76734912E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:04 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4b.out.x b/tests/total_4b.out.x deleted file mode 100644 index 5eca8591..00000000 --- a/tests/total_4b.out.x +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:04 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00924007 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026601026 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0072847948 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0001243210 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092400661 - - - REFERENCE ENERGY -0.0092400662 - COMPUTED ENERGY -0.0092400661 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.97282794E-04 -6.37134744E-04 2.78937097E-06 -N F0001 -2.97286619E-04 -6.37135578E-04 2.79012138E-06 MATCH -A D0001 -4.10212026E-06 -1.90862398E-05 8.77563751E-06 -N D0001 -4.14667521E-06 -1.91033812E-05 8.74388181E-06 MATCH -A F0002 -9.67940882E-05 -8.00371299E-05 -4.61175167E-05 -N F0002 -9.67214648E-05 -8.00273582E-05 -4.61306747E-05 MATCH -A D0002 -7.40993104E-04 1.64636649E-04 1.17407811E-03 -N D0002 -7.40843937E-04 1.64642649E-04 1.17388442E-03 MATCH -A F0003 6.63350043E-04 1.75562341E-05 -7.78373281E-05 -N F0003 6.62910919E-04 1.74902949E-05 -7.78264309E-05 MATCH -A D0003 2.74059261E-03 8.59187866E-04 2.69469930E-03 -N D0003 2.73897431E-03 8.59118309E-04 2.69273388E-03 MATCH -A F0004 -2.24786296E-04 -1.03305080E-03 5.27459811E-05 -N F0004 -2.24418573E-04 -1.03299850E-03 5.27481808E-05 MATCH -A D0004 1.96860620E-03 3.97114585E-04 5.79989702E-05 -N D0004 1.96784028E-03 3.97349034E-04 5.81434671E-05 MATCH -A F0005 -8.15914911E-06 -7.22359240E-05 1.75645897E-04 -N F0005 -8.16024126E-06 -7.22359452E-05 1.75645808E-04 MATCH -A D0005 -1.35477397E-03 -1.02320675E-04 7.63353127E-04 -N D0005 -1.35479897E-03 -1.02289482E-04 7.63362290E-04 MATCH -A F0006 -9.25231394E-06 7.91827197E-05 -1.79687587E-05 -N F0006 -9.25215882E-06 7.91828383E-05 -1.79687568E-05 MATCH -A D0006 3.35329143E-05 2.76750256E-05 3.35329143E-05 -N D0006 3.35248117E-05 2.76762190E-05 3.35248116E-05 MATCH -A F0007 -1.94368806E-04 2.91426069E-04 6.52740210E-05 -N F0007 -1.94322998E-04 2.91412548E-04 6.52698411E-05 MATCH -A D0007 5.20655553E-05 6.10963812E-06 5.20655553E-05 -N D0007 5.20315559E-05 6.10825989E-06 5.20315555E-05 MATCH -A F0008 2.53143973E-04 5.58600409E-04 -2.72941889E-05 -N F0008 2.53100701E-04 5.58617735E-04 -2.72906584E-05 MATCH -A D0008 -4.92875489E-05 1.97978860E-04 -1.52224551E-05 -N D0008 -4.93569053E-05 1.98035536E-04 -1.53011045E-05 MATCH -A F0009 -9.40598238E-05 6.73315822E-04 -1.18488175E-04 -N F0009 -9.40573886E-05 6.73315726E-04 -1.18488168E-04 MATCH -A D0009 -8.16433968E-05 5.78278771E-04 -8.16433968E-05 -N D0009 -8.15792633E-05 5.78138159E-04 -8.15792640E-05 MATCH -A F0010 3.08691481E-05 8.71680453E-06 -2.56179157E-06 -N F0010 3.08676244E-05 1.52091253E-03 -2.56169824E-06 DOES NOT MATCH -A D0010 5.89543116E-05 -5.71906177E-05 3.02960586E-05 -N D0010 5.89512232E-05 -5.71883131E-05 3.02946941E-05 MATCH -A F0011 3.07839820E-05 8.62289519E-05 -7.72864989E-06 -N F0011 3.07839916E-05 8.62290787E-05 -7.72863273E-06 MATCH -A D0011 -1.24515399E-04 1.57554829E-04 -1.24515399E-04 -N D0011 -1.24514182E-04 1.57552321E-04 -1.24514175E-04 MATCH -A F0012 -5.34438752E-05 1.07431585E-04 1.54113888E-06 -N F0012 -5.34437599E-05 1.07432230E-04 1.54109482E-06 MATCH -A D0012 2.88381675E-05 -1.65443127E-04 5.77164157E-05 -N D0012 2.88432403E-05 -1.65424934E-04 5.77079516E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:09 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4b.out.y b/tests/total_4b.out.y deleted file mode 100644 index f7201b70..00000000 --- a/tests/total_4b.out.y +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:02 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00924007 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026601026 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0072847948 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0001243210 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0092400661 - - - REFERENCE ENERGY -0.0092400662 - COMPUTED ENERGY -0.0092400661 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.97282794E-04 -6.37134744E-04 2.78937097E-06 -N F0001 -2.97286631E-04 -6.37135577E-04 2.79011351E-06 MATCH -A D0001 -4.10212025E-06 -1.90862398E-05 8.77563752E-06 -N D0001 -4.14667341E-06 -1.91033761E-05 8.74388308E-06 MATCH -A F0002 -9.67940882E-05 -8.00371299E-05 -4.61175167E-05 -N F0002 -9.67214603E-05 -8.00273712E-05 -4.61306938E-05 MATCH -A D0002 -7.40993104E-04 1.64636649E-04 1.17407811E-03 -N D0002 -7.40843936E-04 1.64642647E-04 1.17388443E-03 MATCH -A F0003 6.63350043E-04 1.75562341E-05 -7.78373281E-05 -N F0003 6.62910921E-04 1.74902681E-05 -7.78264354E-05 MATCH -A D0003 2.74059261E-03 8.59187866E-04 2.69469931E-03 -N D0003 2.73897431E-03 8.59118316E-04 2.69273388E-03 MATCH -A F0004 -2.24786296E-04 -1.03305080E-03 5.27459811E-05 -N F0004 -2.24418572E-04 -1.03299850E-03 5.27481419E-05 MATCH -A D0004 1.96860620E-03 3.97114585E-04 5.79989702E-05 -N D0004 1.96784028E-03 3.97349032E-04 5.81434691E-05 MATCH -A F0005 -8.15914911E-06 -7.22359240E-05 1.75645897E-04 -N F0005 -8.16023010E-06 -7.22359329E-05 1.75645813E-04 MATCH -A D0005 -1.35477397E-03 -1.02320675E-04 7.63353127E-04 -N D0005 -1.35479897E-03 -1.02289479E-04 7.63362293E-04 MATCH -A F0006 -9.25231395E-06 7.91827197E-05 -1.79687587E-05 -N F0006 -9.25215277E-06 7.91828466E-05 -1.79687509E-05 MATCH -A D0006 3.35329143E-05 2.76750256E-05 3.35329143E-05 -N D0006 3.35248108E-05 2.76762171E-05 3.35248109E-05 MATCH -A F0007 -1.94368806E-04 2.91426069E-04 6.52740210E-05 -N F0007 -1.94323028E-04 2.91412601E-04 6.52698959E-05 MATCH -A D0007 5.20655554E-05 6.10963813E-06 5.20655554E-05 -N D0007 5.20315581E-05 6.10826086E-06 5.20315580E-05 MATCH -A F0008 2.53143973E-04 5.58600409E-04 -2.72941889E-05 -N F0008 2.53100732E-04 5.58617764E-04 -2.72906622E-05 MATCH -A D0008 -4.92875488E-05 1.97978860E-04 -1.52224551E-05 -N D0008 -4.93569015E-05 1.98035537E-04 -1.53011017E-05 MATCH -A F0009 -9.40598238E-05 6.73315822E-04 -1.18488175E-04 -N F0009 -9.40574057E-05 6.73315755E-04 -1.18488166E-04 MATCH -A D0009 -8.16433968E-05 5.78278771E-04 -8.16433968E-05 -N D0009 -8.15792622E-05 5.78138158E-04 -8.15792654E-05 MATCH -A F0010 3.08691481E-05 8.71680453E-06 -2.56179157E-06 -N F0010 3.08676085E-05 8.71694947E-06 -2.56169638E-06 MATCH -A D0010 5.89543116E-05 -5.71906177E-05 3.02960586E-05 -N D0010 5.89512214E-05 -5.71883147E-05 3.02946964E-05 MATCH -A F0011 3.07839820E-05 8.62289518E-05 -7.72864989E-06 -N F0011 3.07839879E-05 8.62290366E-05 -7.72864799E-06 MATCH -A D0011 -1.24515399E-04 1.57554829E-04 -1.24515399E-04 -N D0011 -1.24514182E-04 1.57552319E-04 -1.24514182E-04 MATCH -A F0012 -5.34438752E-05 1.07431586E-04 1.54113888E-06 -N F0012 -5.34437535E-05 1.07432240E-04 1.54110803E-06 MATCH -A D0012 2.88381675E-05 -1.65443127E-04 5.77164157E-05 -N D0012 2.88432443E-05 -1.65424935E-04 5.77079527E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:14 2025 -TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_4c.out.x b/tests/total_4c.out.x deleted file mode 100644 index 64c1697a..00000000 --- a/tests/total_4c.out.x +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:09 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00912787 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026601026 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0072969221 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0091278724 - - - REFERENCE ENERGY -0.0091278725 - COMPUTED ENERGY -0.0091278724 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.95210949E-04 -6.34505926E-04 1.68437139E-06 -N F0001 -2.95215578E-04 -6.34506902E-04 1.68528541E-06 MATCH -A D0001 -5.03976278E-06 -2.19470631E-05 7.70125872E-06 -N D0001 -5.08495403E-06 -2.19637420E-05 7.66924658E-06 MATCH -A F0002 -7.53863959E-05 -7.84631517E-05 -4.93193743E-05 -N F0002 -7.53236025E-05 -7.84556755E-05 -4.93296978E-05 MATCH -A D0002 -7.42563081E-04 1.63437808E-04 1.15297937E-03 -N D0002 -7.42415939E-04 1.63444589E-04 1.15280348E-03 MATCH -A F0003 7.66100697E-04 3.95519606E-05 -7.96324569E-05 -N F0003 7.65582398E-04 3.94806923E-05 -7.96222930E-05 MATCH -A D0003 2.93403957E-03 8.56936461E-04 2.92996324E-03 -N D0003 2.93222094E-03 8.56857305E-04 2.92774819E-03 MATCH -A F0004 -3.53207012E-04 -1.01919272E-03 6.78693000E-05 -N F0004 -3.52748966E-04 -1.01913268E-03 6.78692703E-05 MATCH -A D0004 2.05767578E-03 4.84185936E-04 7.59012274E-05 -N D0004 2.05685889E-03 4.84435071E-04 7.60753865E-05 MATCH -A F0005 -7.68317668E-06 -6.29481173E-05 1.77024734E-04 -N F0005 -7.68438986E-06 -6.29480380E-05 1.77024648E-04 MATCH -A D0005 -1.35293173E-03 -1.01789344E-04 7.62353472E-04 -N D0005 -1.35295909E-03 -1.01756656E-04 7.62363604E-04 MATCH -A F0006 -9.16467901E-06 7.89208564E-05 -1.80117275E-05 -N F0006 -9.16452978E-06 7.89209694E-05 -1.80117275E-05 MATCH -A D0006 3.36985488E-05 2.77578503E-05 3.36985488E-05 -N D0006 3.36904103E-05 2.77590474E-05 3.36904038E-05 MATCH -A F0007 -1.90792980E-04 2.85417193E-04 6.40708251E-05 -N F0007 -1.90753188E-04 2.85404806E-04 6.40669776E-05 MATCH -A D0007 6.22958982E-05 5.97813695E-06 6.22958982E-05 -N D0007 6.22665552E-05 5.97688411E-06 6.22665541E-05 MATCH -A F0008 2.51338830E-04 5.27986652E-04 -3.58403059E-05 -N F0008 2.51301092E-04 5.28002892E-04 -3.58371651E-05 MATCH -A D0008 -6.86574569E-05 2.14191400E-04 -3.61015397E-05 -N D0008 -6.87054878E-05 2.14237702E-04 -3.61584774E-05 MATCH -A F0009 -9.42254407E-05 6.61468897E-04 -1.19114347E-04 -N F0009 -9.42229062E-05 6.61468714E-04 -1.19114337E-04 MATCH -A D0009 -8.37099369E-05 5.78880826E-04 -8.37099369E-05 -N D0009 -8.36402700E-05 5.78741147E-04 -8.36402670E-05 MATCH -A F0010 3.07739933E-05 8.69526108E-06 -2.56496131E-06 -N F0010 3.07724853E-05 8.69540468E-06 -2.56487218E-06 MATCH -A D0010 5.89666302E-05 -5.72014592E-05 3.03032895E-05 -N D0010 5.89635485E-05 -5.71991710E-05 3.03019304E-05 MATCH -A F0011 3.07919892E-05 8.61750999E-05 -7.72850260E-06 -N F0011 3.07919929E-05 8.61752178E-05 -7.72846903E-06 MATCH -A D0011 -1.24534492E-04 1.57554771E-04 -1.24534492E-04 -N D0011 -1.24533278E-04 1.57552261E-04 -1.24533269E-04 MATCH -A F0012 -5.33348759E-05 1.06893993E-04 1.56244553E-06 -N F0012 -5.33347627E-05 1.06894620E-04 1.56241178E-06 MATCH -A D0012 2.89137210E-05 -1.65583911E-04 5.77081259E-05 -N D0012 2.89187558E-05 -1.65565721E-04 5.76996882E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:15 2025 -TOTAL RUN TIME IS 6 SECONDS diff --git a/tests/total_4c.out.y b/tests/total_4c.out.y deleted file mode 100644 index b23ad8b7..00000000 --- a/tests/total_4c.out.y +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:14 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00912787 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0026601026 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0072969221 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0091278724 - - - REFERENCE ENERGY -0.0091278725 - COMPUTED ENERGY -0.0091278724 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.95210949E-04 -6.34505926E-04 1.68437139E-06 -N F0001 -2.95215587E-04 -6.34506927E-04 1.68527616E-06 MATCH -A D0001 -5.03976277E-06 -2.19470631E-05 7.70125872E-06 -N D0001 -5.08495125E-06 -2.19637409E-05 7.66924758E-06 MATCH -A F0002 -7.53863959E-05 -7.84631517E-05 -4.93193743E-05 -N F0002 -7.53235974E-05 -7.84556873E-05 -4.93297081E-05 MATCH -A D0002 -7.42563081E-04 1.63437808E-04 1.15297937E-03 -N D0002 -7.42415942E-04 1.63444586E-04 1.15280347E-03 MATCH -A F0003 7.66100697E-04 3.95519606E-05 -7.96324569E-05 -N F0003 7.65582396E-04 3.94807070E-05 -7.96223023E-05 MATCH -A D0003 2.93403957E-03 8.56936461E-04 2.92996324E-03 -N D0003 2.93222094E-03 8.56857309E-04 2.92774819E-03 MATCH -A F0004 -3.53207012E-04 -1.01919272E-03 6.78693000E-05 -N F0004 -3.52748966E-04 -1.01913270E-03 6.78692472E-05 MATCH -A D0004 2.05767578E-03 4.84185936E-04 7.59012274E-05 -N D0004 2.05685889E-03 4.84435071E-04 7.60753866E-05 MATCH -A F0005 -7.68317668E-06 -6.29481173E-05 1.77024734E-04 -N F0005 -7.68438913E-06 -6.29480431E-05 1.77024649E-04 MATCH -A D0005 -1.35293173E-03 -1.01789344E-04 7.62353472E-04 -N D0005 -1.35295910E-03 -1.01756657E-04 7.62363609E-04 MATCH -A F0006 -9.16467901E-06 7.89208564E-05 -1.80117275E-05 -N F0006 -9.16452475E-06 7.89209811E-05 -1.80117199E-05 MATCH -A D0006 3.36985488E-05 2.77578503E-05 3.36985488E-05 -N D0006 3.36904102E-05 2.77590478E-05 3.36904103E-05 MATCH -A F0007 -1.90792980E-04 2.85417193E-04 6.40708251E-05 -N F0007 -1.90753237E-04 2.85404858E-04 6.40670285E-05 MATCH -A D0007 6.22958982E-05 5.97813695E-06 6.22958982E-05 -N D0007 6.22665565E-05 5.97688613E-06 6.22665564E-05 MATCH -A F0008 2.51338830E-04 5.27986652E-04 -3.58403059E-05 -N F0008 2.51301112E-04 5.28002914E-04 -3.58371599E-05 MATCH -A D0008 -6.86574569E-05 2.14191400E-04 -3.61015397E-05 -N D0008 -6.87054853E-05 2.14237703E-04 -3.61584750E-05 MATCH -A F0009 -9.42254407E-05 6.61468897E-04 -1.19114347E-04 -N F0009 -9.42229153E-05 6.61468756E-04 -1.19114341E-04 MATCH -A D0009 -8.37099369E-05 5.78880826E-04 -8.37099369E-05 -N D0009 -8.36402664E-05 5.78741146E-04 -8.36402696E-05 MATCH -A F0010 3.07739933E-05 8.69526108E-06 -2.56496131E-06 -N F0010 3.07724874E-05 8.69540506E-06 -2.56486568E-06 MATCH -A D0010 5.89666302E-05 -5.72014592E-05 3.03032895E-05 -N D0010 5.89635474E-05 -5.71991701E-05 3.03019318E-05 MATCH -A F0011 3.07919892E-05 8.61750999E-05 -7.72850260E-06 -N F0011 3.07919954E-05 8.61751847E-05 -7.72850069E-06 MATCH -A D0011 -1.24534492E-04 1.57554771E-04 -1.24534492E-04 -N D0011 -1.24533275E-04 1.57552261E-04 -1.24533275E-04 MATCH -A F0012 -5.33348759E-05 1.06893993E-04 1.56244553E-06 -N F0012 -5.33347579E-05 1.06894626E-04 1.56241652E-06 MATCH -A D0012 2.89137210E-05 -1.65583911E-04 5.77081259E-05 -N D0012 2.89187601E-05 -1.65565723E-04 5.76996827E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:25 2025 -TOTAL RUN TIME IS 11 SECONDS diff --git a/tests/total_4d.out.x b/tests/total_4d.out.x deleted file mode 100644 index a793ab67..00000000 --- a/tests/total_4d.out.x +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:15 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00955975 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033615276 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0070273729 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0095597482 - - - REFERENCE ENERGY -0.0095597483 - COMPUTED ENERGY -0.0095597482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 -N F0001 -2.91183438E-04 -6.42370906E-04 6.44316109E-06 MATCH -A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 -N D0001 1.27120439E-05 -2.67738588E-06 2.47146996E-05 MATCH -A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 -N F0002 -1.48667701E-04 -8.30044303E-05 -4.05407851E-05 MATCH -A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 -N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH -A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 -N F0003 3.25523105E-04 -6.54002621E-05 -9.90874838E-05 MATCH -A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 -N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH -A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 -N F0004 1.61924202E-04 -9.77834274E-04 6.06689932E-05 MATCH -A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 -N D0004 1.39582333E-03 2.88496396E-04 -1.47139483E-04 MATCH -A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 -N F0005 -7.89919845E-06 -1.04844721E-04 1.69896722E-04 MATCH -A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 -N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH -A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 -N F0006 -1.04136898E-05 7.99795539E-05 -1.78880738E-05 MATCH -A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 -N D0006 3.34307628E-05 2.78538018E-05 3.34307628E-05 MATCH -A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 -N F0007 -2.35920549E-04 3.02204175E-04 6.75685968E-05 MATCH -A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 -N D0007 8.36317744E-05 5.83669231E-06 8.36317744E-05 MATCH -A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 -N F0008 2.92985496E-04 5.76513695E-04 -2.10087038E-05 MATCH -A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 -N D0008 -1.77273881E-05 1.83337992E-04 1.82678495E-05 MATCH -A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 -N F0009 -9.52567249E-05 7.11858483E-04 -1.17282426E-04 MATCH -A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 -N D0009 -7.96755222E-05 5.77963056E-04 -7.96755222E-05 MATCH -A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 -N F0010 3.16855420E-05 8.89163127E-06 -2.54655954E-06 MATCH -A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 -N D0010 5.86782192E-05 -5.69323950E-05 3.01471107E-05 MATCH -A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 -N F0011 3.08087786E-05 8.60024660E-05 -7.72683012E-06 MATCH -A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 -N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH -A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 -N F0012 -5.35858167E-05 1.08004591E-04 1.50339089E-06 MATCH -A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 -N D0012 2.89797628E-05 -1.65559620E-04 5.76734915E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 5 SECONDS diff --git a/tests/total_4d.out.y b/tests/total_4d.out.y deleted file mode 100644 index 3d77d1d2..00000000 --- a/tests/total_4d.out.y +++ /dev/null @@ -1,231 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:26 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00955975 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01C -1.024660 -1.017156 -0.206177 -A02C -0.031391 0.099455 0.020162 -A03C 1.431701 -0.272444 -0.055243 -A04O -0.381742 1.209444 0.245167 -A05H -2.031955 -0.637482 -0.129776 -A06H -0.873190 -1.803321 0.525740 -A07H -0.872581 -1.456813 -1.186129 -A08H 2.044370 0.598340 0.120832 -A09H 1.659398 -0.689278 -1.030494 -A10H 1.659663 -1.035345 0.681466 -A01C 8.210101 -0.204089 0.413545 -A02C 6.692222 -0.165821 0.435303 -A03O 6.144340 0.288820 -0.771627 -A04H 8.593693 -0.593095 1.350651 -A05H 8.623319 0.790398 0.273479 -A06H 8.564227 -0.834466 -0.393020 -A07H 6.295712 -1.161349 0.583262 -A08H 6.343837 0.446701 1.263530 -A09H 6.415347 1.172496 -0.938715 -A01C 14.980599 0.659707 -0.717869 -A02C 15.333760 -0.284369 0.228826 -A03C 14.353452 -0.937530 0.953110 -A04C 13.646700 0.941478 -0.949272 -A05C 12.665974 0.277612 -0.235373 -A06C 13.019542 -0.656736 0.720718 -A07H 15.742094 1.173394 -1.273593 -A08H 16.369010 -0.510527 0.401149 -A09H 14.627864 -1.662858 1.695529 -A10H 13.372480 1.675698 -1.682977 -A11H 11.629972 0.486271 -0.424411 -A12H 12.258247 -1.163903 1.282636 -A01C 20.999951 0.000065 0.000038 -A02CL 21.259957 -1.670053 -0.494304 -A03CL 19.282357 0.268390 0.281167 -A04CL 21.563161 1.082397 -1.269827 -A05CL 21.894541 0.319244 1.482950 -A01C1 -0.464827 5.932855 -0.542096 -A02O2 0.464977 6.099473 0.488283 -A03H3 -0.441134 4.926351 -0.949058 -A04H4 -0.201507 6.625224 -1.328416 -A05H5 -1.475920 6.154752 -0.213951 -A06H6 0.273657 5.514451 1.196661 -A01C 6.999995 6.000005 0.000023 -A02H 6.608213 5.067134 0.384108 -A03H 6.345413 6.812241 0.288197 -A04H 7.058305 5.949423 -1.079492 -A05H 7.988135 6.171142 0.406907 -A01CL1 13.057058 5.708314 0.000000 -A02CL2 14.942942 6.291686 0.000000 -A01C 21.236866 5.294730 -0.298194 -A02H 21.415161 4.418471 0.294249 -A03H 21.415239 5.108893 -1.339420 -A04CL 22.349606 6.556158 0.235138 -A05CL 19.545178 5.757127 -0.102687 -A01C -0.333169 10.439626 0.222043 -A02S -0.099998 12.097118 -0.408502 -A03C 1.549970 12.378633 0.222043 -A04O -0.992282 12.963689 0.354940 -A05H -1.335151 10.136689 -0.045273 -A06H -0.228952 10.444364 1.298559 -A07H 0.383696 9.769314 -0.234075 -A08H 1.823488 13.389045 -0.045265 -A09H 2.240949 11.681672 -0.234080 -A10H 1.548282 12.274320 1.298560 -A01H1 7.236492 11.776259 -0.169655 -A02H2 6.763508 12.223741 0.169655 -A01O1 14.000000 12.063030 0.000000 -A02H2 13.247348 11.499834 0.000000 -A03H3 14.752652 11.499834 0.000000 -A01N1 21.000000 12.057447 0.026291 -A02H2 20.533209 12.070394 -0.856938 -A03H3 20.533209 11.397479 0.613407 -A04H4 21.933582 11.733937 -0.121766 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0033615276 - POLARIZATION ENERGY -0.0004217839 - DISPERSION ENERGY -0.0070273729 - EXCHANGE REPULSION ENERGY 0.0012509362 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0095597482 - - - REFERENCE ENERGY -0.0095597483 - COMPUTED ENERGY -0.0095597482 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 -2.91178786E-04 -6.42369879E-04 6.44225752E-06 -N F0001 -2.91183438E-04 -6.42370906E-04 6.44316109E-06 MATCH -A D0001 1.27629866E-05 -2.65721397E-06 2.47520936E-05 -N D0001 1.27120439E-05 -2.67738588E-06 2.47146996E-05 MATCH -A F0002 -1.48730433E-04 -8.30118995E-05 -4.05304499E-05 -N F0002 -1.48667701E-04 -8.30044303E-05 -4.05407851E-05 MATCH -A D0002 -7.48934811E-04 1.65589096E-04 1.21355321E-03 -N D0002 -7.48788412E-04 1.65595942E-04 1.21337912E-03 MATCH -A F0003 3.26042186E-04 -6.53290073E-05 -9.90976446E-05 -N F0003 3.25523105E-04 -6.54002621E-05 -9.90874838E-05 MATCH -A D0003 2.23762122E-03 8.28798006E-04 2.27037207E-03 -N D0003 2.23613718E-03 8.28726462E-04 2.26856230E-03 MATCH -A F0004 1.61465330E-04 -9.77894158E-04 6.06690333E-05 -N F0004 1.61924202E-04 -9.77834274E-04 6.06689932E-05 MATCH -A D0004 1.39639187E-03 2.88301935E-04 -1.47410949E-04 -N D0004 1.39582333E-03 2.88496396E-04 -1.47139483E-04 MATCH -A F0005 -7.89798710E-06 -1.04844746E-04 1.69896804E-04 -N F0005 -7.89919845E-06 -1.04844721E-04 1.69896722E-04 MATCH -A D0005 -1.37627436E-03 -8.77915273E-05 7.88664415E-04 -N D0005 -1.37629496E-03 -8.77607213E-05 7.88675503E-04 MATCH -A F0006 -1.04138422E-05 7.99794324E-05 -1.78880788E-05 -N F0006 -1.04136898E-05 7.99795539E-05 -1.78880738E-05 MATCH -A D0006 3.34388677E-05 2.78526435E-05 3.34388677E-05 -N D0006 3.34307628E-05 2.78538018E-05 3.34307628E-05 MATCH -A F0007 -2.35960238E-04 3.02216509E-04 6.75724094E-05 -N F0007 -2.35920549E-04 3.02204175E-04 6.75685968E-05 MATCH -A D0007 8.36709855E-05 5.83792160E-06 8.36709855E-05 -N D0007 8.36317744E-05 5.83669231E-06 8.36317744E-05 MATCH -A F0008 2.93023123E-04 5.76497352E-04 -2.10118501E-05 -N F0008 2.92985496E-04 5.76513695E-04 -2.10087038E-05 MATCH -A D0008 -1.76500749E-05 1.83279074E-04 1.83542802E-05 -N D0008 -1.77273881E-05 1.83337992E-04 1.82678495E-05 MATCH -A F0009 -9.52592434E-05 7.11858547E-04 -1.17282433E-04 -N F0009 -9.52567249E-05 7.11858483E-04 -1.17282426E-04 MATCH -A D0009 -7.97343538E-05 5.78106468E-04 -7.97343538E-05 -N D0009 -7.96755222E-05 5.77963056E-04 -7.96755222E-05 MATCH -A F0010 3.16870524E-05 8.89151506E-06 -2.54663669E-06 -N F0010 3.16855420E-05 8.89163127E-06 -2.54655954E-06 MATCH -A D0010 5.86812811E-05 -5.69346670E-05 3.01484546E-05 -N D0010 5.86782192E-05 -5.69323950E-05 3.01471107E-05 MATCH -A F0011 3.08087648E-05 8.60023760E-05 -7.72683202E-06 -N F0011 3.08087786E-05 8.60024660E-05 -7.72683012E-06 MATCH -A D0011 -1.24551979E-04 1.57554386E-04 -1.24551979E-04 -N D0011 -1.24550759E-04 1.57551876E-04 -1.24550759E-04 MATCH -A F0012 -5.35859266E-05 1.08003958E-04 1.50342097E-06 -N F0012 -5.35858167E-05 1.08004591E-04 1.50339089E-06 MATCH -A D0012 2.89747242E-05 -1.65577799E-04 5.76819304E-05 -N D0012 2.89797628E-05 -1.65559620E-04 5.76734915E-05 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 -TOTAL RUN TIME IS 12 SECONDS diff --git a/tests/total_5a.out.x b/tests/total_5a.out.x deleted file mode 100644 index 30662f46..00000000 --- a/tests/total_5a.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00012062 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687880 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001206197 - - - REFERENCE ENERGY 0.0001206197 - COMPUTED ENERGY 0.0001206197 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02108842E-04 1.12617682E-04 3.63816479E-05 -N F0001 1.02108799E-04 1.12617626E-04 3.63815932E-05 MATCH -A D0001 -4.07924705E-04 4.31013285E-04 -4.07924705E-04 -N D0001 -4.07908967E-04 4.31005419E-04 -4.07908967E-04 MATCH -A F0002 -1.02108842E-04 -1.12617682E-04 -3.63816479E-05 -N F0002 -1.02108799E-04 -1.12617626E-04 -3.63815932E-05 MATCH -A D0002 4.67501191E-04 5.50438142E-04 -2.14862704E-04 -N D0002 4.67483944E-04 5.50407952E-04 -2.14828665E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5a.out.y b/tests/total_5a.out.y deleted file mode 100644 index 45e49025..00000000 --- a/tests/total_5a.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00012062 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687880 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001206197 - - - REFERENCE ENERGY 0.0001206197 - COMPUTED ENERGY 0.0001206197 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02108842E-04 1.12617682E-04 3.63816479E-05 -N F0001 1.02108799E-04 1.12617626E-04 3.63815932E-05 MATCH -A D0001 -4.07924705E-04 4.31013285E-04 -4.07924705E-04 -N D0001 -4.07908967E-04 4.31005419E-04 -4.07908967E-04 MATCH -A F0002 -1.02108842E-04 -1.12617682E-04 -3.63816479E-05 -N F0002 -1.02108799E-04 -1.12617626E-04 -3.63815932E-05 MATCH -A D0002 4.67501191E-04 5.50438142E-04 -2.14862704E-04 -N D0002 4.67483944E-04 5.50407952E-04 -2.14828665E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5b.out.x b/tests/total_5b.out.x deleted file mode 100644 index 3c0201ad..00000000 --- a/tests/total_5b.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00012063 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001954597 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000677948 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001206296 - - - REFERENCE ENERGY 0.0001206296 - COMPUTED ENERGY 0.0001206296 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 -N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH -A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 -N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH -A F0002 -1.02038972E-04 -1.12498029E-04 -3.62982269E-05 -N F0002 -1.02038929E-04 -1.12497973E-04 -3.62981716E-05 MATCH -A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 -N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5b.out.y b/tests/total_5b.out.y deleted file mode 100644 index 2de291d0..00000000 --- a/tests/total_5b.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.00012063 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001954597 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000677948 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001206296 - - - REFERENCE ENERGY 0.0001206296 - COMPUTED ENERGY 0.0001206296 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.02038972E-04 1.12498029E-04 3.62982269E-05 -N F0001 1.02038929E-04 1.12497973E-04 3.62981716E-05 MATCH -A D0001 -4.08296006E-04 4.30653088E-04 -4.08296006E-04 -N D0001 -4.08280236E-04 4.30645226E-04 -4.08280236E-04 MATCH -A F0002 -1.02038972E-04 -1.12498029E-04 -3.62982269E-05 -N F0002 -1.02038929E-04 -1.12497973E-04 -3.62981716E-05 MATCH -A D0002 4.67590267E-04 5.50733271E-04 -2.15102270E-04 -N D0002 4.67573009E-04 5.50703054E-04 -2.15068195E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5c.out.x b/tests/total_5c.out.x deleted file mode 100644 index d17cf64c..00000000 --- a/tests/total_5c.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000120505 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687849 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000001179 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001205050 - - - REFERENCE ENERGY 0.0001205050 - COMPUTED ENERGY 0.0001205050 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 -N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH -A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 -N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH -A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 -N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH -A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 -N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5c.out.y b/tests/total_5c.out.y deleted file mode 100644 index 036178af..00000000 --- a/tests/total_5c.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000120505 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687849 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000001179 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001205050 - - - REFERENCE ENERGY 0.0001205050 - COMPUTED ENERGY 0.0001205050 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 -N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH -A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 -N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH -A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 -N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH -A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 -N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5d.out.x b/tests/total_5d.out.x deleted file mode 100644 index edb301d2..00000000 --- a/tests/total_5d.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000120505 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687849 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000001179 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001205050 - - - REFERENCE ENERGY 0.0001205050 - COMPUTED ENERGY 0.0001205050 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 -N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH -A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 -N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH -A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 -N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH -A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 -N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_5d.out.y b/tests/total_5d.out.y deleted file mode 100644 index 4c5891f2..00000000 --- a/tests/total_5d.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp overlap -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 6 -xr_cutoff 6 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000120505 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.034290 -0.052887 0.000000 -A02H2 0.359428 0.829134 0.000000 -A03H3 -0.903630 0.010216 0.000000 -A01N1 17.954151 17.986437 18.041296 -A02H2 18.425959 18.828988 18.297541 -A03H3 17.580957 18.107853 17.122525 -A04H4 18.630125 17.251604 18.006159 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0001964430 - POLARIZATION ENERGY -0.0000081458 - DISPERSION ENERGY -0.0000687849 - EXCHANGE REPULSION ENERGY 0.0000011106 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0000001179 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0001205050 - - - REFERENCE ENERGY 0.0001205050 - COMPUTED ENERGY 0.0001205050 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.01928087E-04 1.12429407E-04 3.61965253E-05 -N F0001 1.01928044E-04 1.12429352E-04 3.61964710E-05 MATCH -A D0001 -4.07834166E-04 4.31078739E-04 -4.07834166E-04 -N D0001 -4.07818445E-04 4.31070873E-04 -4.07818445E-04 MATCH -A F0002 -1.01928087E-04 -1.12429407E-04 -3.61965253E-05 -N F0002 -1.01928044E-04 -1.12429352E-04 -3.61964710E-05 MATCH -A D0002 4.67368025E-04 5.50436178E-04 -2.14701101E-04 -N D0002 4.67350791E-04 5.50406018E-04 -2.14667084E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6a.out.x b/tests/total_6a.out.x deleted file mode 100644 index 0856ac3d..00000000 --- a/tests/total_6a.out.x +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00549506 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008629044 - DISPERSION ENERGY -0.0039693146 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0054951039 - - - REFERENCE ENERGY -0.0054950567 - COMPUTED ENERGY -0.0054951039 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.74639902E-03 -9.32737547E-04 -4.94805100E-04 -N F0001 1.74607170E-03 -9.32704668E-04 -4.94845678E-04 MATCH -A D0001 2.78100768E-03 8.98316762E-04 2.78100768E-03 -N D0001 2.78080328E-03 8.98281281E-04 2.78080328E-03 MATCH -A F0002 -1.04196096E-03 -1.59266980E-03 -1.01045481E-03 -N F0002 -1.04165931E-03 -1.59270329E-03 -1.01045081E-03 MATCH -A D0002 -1.06906408E-03 2.62764427E-04 -1.06906408E-03 -N D0002 -1.07039675E-03 2.62710319E-04 -1.07039675E-03 MATCH -A F0003 -1.24327440E-03 1.21965557E-03 -1.41356495E-03 -N F0003 -1.24327365E-03 1.21966283E-03 -1.41356603E-03 MATCH -A D0003 -1.32555795E-03 6.51962029E-04 -1.32555795E-03 -N D0003 -1.32551531E-03 6.51938603E-04 -1.32551531E-03 MATCH -A F0004 2.18377826E-03 2.16957242E-03 -4.99921249E-04 -N F0004 2.18378014E-03 2.16956104E-03 -4.99880507E-04 MATCH -A D0004 -1.74370381E-04 3.80915341E-04 -1.74370381E-04 -N D0004 -1.74383945E-04 3.81040100E-04 -1.74383945E-04 MATCH -A F0005 -1.64494191E-03 -8.63820640E-04 3.41874612E-03 -N F0005 -1.64491889E-03 -8.63815794E-04 3.41874309E-03 MATCH -A D0005 -1.99928462E-03 6.11999778E-04 -1.99928462E-03 -N D0005 -1.99881863E-03 6.12126116E-04 -1.99881863E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6a.out.y b/tests/total_6a.out.y deleted file mode 100644 index 91ade687..00000000 --- a/tests/total_6a.out.y +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:38 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp off -disp_damp off -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00549506 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008629044 - DISPERSION ENERGY -0.0039693146 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0054951039 - - - REFERENCE ENERGY -0.0054950567 - COMPUTED ENERGY -0.0054951039 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 1.74639902E-03 -9.32737547E-04 -4.94805100E-04 -N F0001 1.74607170E-03 -9.32704664E-04 -4.94845677E-04 MATCH -A D0001 2.78100768E-03 8.98316762E-04 2.78100768E-03 -N D0001 2.78080328E-03 8.98281281E-04 2.78080328E-03 MATCH -A F0002 -1.04196096E-03 -1.59266980E-03 -1.01045481E-03 -N F0002 -1.04165931E-03 -1.59270329E-03 -1.01045080E-03 MATCH -A D0002 -1.06906408E-03 2.62764427E-04 -1.06906408E-03 -N D0002 -1.07039675E-03 2.62710320E-04 -1.07039675E-03 MATCH -A F0003 -1.24327440E-03 1.21965557E-03 -1.41356495E-03 -N F0003 -1.24327364E-03 1.21966283E-03 -1.41356603E-03 MATCH -A D0003 -1.32555795E-03 6.51962029E-04 -1.32555795E-03 -N D0003 -1.32551531E-03 6.51938603E-04 -1.32551531E-03 MATCH -A F0004 2.18377826E-03 2.16957242E-03 -4.99921249E-04 -N F0004 2.18378015E-03 2.16956104E-03 -4.99880507E-04 MATCH -A D0004 -1.74370381E-04 3.80915341E-04 -1.74370381E-04 -N D0004 -1.74383945E-04 3.81040100E-04 -1.74383945E-04 MATCH -A F0005 -1.64494191E-03 -8.63820640E-04 3.41874612E-03 -N F0005 -1.64491889E-03 -8.63815793E-04 3.41874308E-03 MATCH -A D0005 -1.99928462E-03 6.11999778E-04 -1.99928462E-03 -N D0005 -1.99881863E-03 6.12126116E-04 -1.99881863E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_6b.out.x b/tests/total_6b.out.x deleted file mode 100644 index 8cf8bf9d..00000000 --- a/tests/total_6b.out.x +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00512533 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008627044 - DISPERSION ENERGY -0.0033008958 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002988617 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0051253467 - - - REFERENCE ENERGY -0.0051253344 - COMPUTED ENERGY -0.0051253467 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 -N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH -A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 -N D0001 2.73737108E-03 8.96222037E-04 2.73737108E-03 MATCH -A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 -N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100579E-04 MATCH -A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 -N D0002 -8.50017181E-04 2.85093201E-04 -8.50017194E-04 MATCH -A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 -N F0003 -1.23538501E-03 1.19371211E-03 -1.40448867E-03 MATCH -A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 -N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH -A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 -N F0004 2.19194275E-03 2.18546047E-03 -5.51069290E-04 MATCH -A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 -N D0004 -1.39522946E-04 3.95603422E-04 -1.39522946E-04 MATCH -A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 -N F0005 -1.65312075E-03 -8.88120619E-04 3.39113663E-03 MATCH -A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 -N D0005 -1.98213342E-03 6.46268296E-04 -1.98213342E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6b.out.y b/tests/total_6b.out.y deleted file mode 100644 index 550e10eb..00000000 --- a/tests/total_6b.out.y +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00512533 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008627044 - DISPERSION ENERGY -0.0033008958 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002988617 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0051253467 - - - REFERENCE ENERGY -0.0051253344 - COMPUTED ENERGY -0.0051253467 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 -N F0001 2.13949045E-03 -8.88334024E-04 -4.47478046E-04 MATCH -A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 -N D0001 2.73737108E-03 8.96222037E-04 2.73737108E-03 MATCH -A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 -N F0002 -1.44292744E-03 -1.60271781E-03 -9.88100572E-04 MATCH -A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 -N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH -A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 -N F0003 -1.23538501E-03 1.19371211E-03 -1.40448866E-03 MATCH -A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 -N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH -A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 -N F0004 2.19194277E-03 2.18546047E-03 -5.51069293E-04 MATCH -A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 -N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH -A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 -N F0005 -1.65312075E-03 -8.88120618E-04 3.39113663E-03 MATCH -A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 -N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6c.out.x b/tests/total_6c.out.x deleted file mode 100644 index 6a3cd65c..00000000 --- a/tests/total_6c.out.x +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:20 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00640135 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0046581861 - POLARIZATION ENERGY -0.0008629044 - DISPERSION ENERGY -0.0039402156 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0064013957 - - - REFERENCE ENERGY -0.0064013486 - COMPUTED ENERGY -0.0064013957 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 9.28963397E-04 -9.74919947E-04 -6.57574519E-04 -N F0001 9.28629122E-04 -9.74886524E-04 -6.57615558E-04 MATCH -A D0001 3.14776895E-03 8.79738812E-04 3.14776895E-03 -N D0001 3.14753877E-03 8.79703314E-04 3.14753877E-03 MATCH -A F0002 -1.51965349E-04 -1.88003213E-03 -1.26739521E-03 -N F0002 -1.51656888E-04 -1.88006615E-03 -1.26739123E-03 MATCH -A D0002 -1.04139652E-03 3.76659250E-04 -1.04139652E-03 -N D0002 -1.04256543E-03 3.76580614E-04 -1.04256543E-03 MATCH -A F0003 -1.27216058E-03 1.26808417E-03 -1.44162047E-03 -N F0003 -1.27215984E-03 1.26809153E-03 -1.44162157E-03 MATCH -A D0003 -1.32216657E-03 6.47541094E-04 -1.32216657E-03 -N D0003 -1.32212417E-03 6.47517688E-04 -1.32212417E-03 MATCH -A F0004 1.99387979E-03 2.01032097E-03 -2.75600110E-04 -N F0004 1.99388186E-03 2.01030962E-03 -2.75558967E-04 MATCH -A D0004 -3.00697429E-04 5.12460719E-04 -3.00697429E-04 -N D0004 -3.00702071E-04 5.12565804E-04 -3.00702071E-04 MATCH -A F0005 -1.49871726E-03 -4.23453053E-04 3.64219031E-03 -N F0005 -1.49869425E-03 -4.23448369E-04 3.64218738E-03 MATCH -A D0005 -1.98453000E-03 6.27638341E-04 -1.98453000E-03 -N D0005 -1.98406743E-03 6.27764148E-04 -1.98406743E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/total_6c.out.y b/tests/total_6c.out.y deleted file mode 100644 index 0a4e1d5d..00000000 --- a/tests/total_6c.out.y +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp screen -disp_damp overlap -pol_damp off -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00640135 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0046581861 - POLARIZATION ENERGY -0.0008629044 - DISPERSION ENERGY -0.0039402156 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0064013957 - - - REFERENCE ENERGY -0.0064013486 - COMPUTED ENERGY -0.0064013957 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 9.28963397E-04 -9.74919947E-04 -6.57574519E-04 -N F0001 9.28629107E-04 -9.74886522E-04 -6.57615557E-04 MATCH -A D0001 3.14776895E-03 8.79738812E-04 3.14776895E-03 -N D0001 3.14753877E-03 8.79703314E-04 3.14753877E-03 MATCH -A F0002 -1.51965349E-04 -1.88003213E-03 -1.26739521E-03 -N F0002 -1.51656888E-04 -1.88006615E-03 -1.26739123E-03 MATCH -A D0002 -1.04139652E-03 3.76659250E-04 -1.04139652E-03 -N D0002 -1.04256543E-03 3.76580615E-04 -1.04256543E-03 MATCH -A F0003 -1.27216058E-03 1.26808417E-03 -1.44162047E-03 -N F0003 -1.27215983E-03 1.26809155E-03 -1.44162156E-03 MATCH -A D0003 -1.32216657E-03 6.47541094E-04 -1.32216657E-03 -N D0003 -1.32212417E-03 6.47517688E-04 -1.32212417E-03 MATCH -A F0004 1.99387979E-03 2.01032097E-03 -2.75600110E-04 -N F0004 1.99388187E-03 2.01030962E-03 -2.75558957E-04 MATCH -A D0004 -3.00697429E-04 5.12460719E-04 -3.00697429E-04 -N D0004 -3.00702071E-04 5.12565803E-04 -3.00702071E-04 MATCH -A F0005 -1.49871726E-03 -4.23453053E-04 3.64219031E-03 -N F0005 -1.49869425E-03 -4.23448369E-04 3.64218737E-03 MATCH -A D0005 -1.98453000E-03 6.27638341E-04 -1.98453000E-03 -N D0005 -1.98406743E-03 6.27764148E-04 -1.98406743E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6d.out.x b/tests/total_6d.out.x deleted file mode 100644 index 2d27785b..00000000 --- a/tests/total_6d.out.x +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00512533 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008627044 - DISPERSION ENERGY -0.0033008958 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002988617 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0051253467 - - - REFERENCE ENERGY -0.0051253344 - COMPUTED ENERGY -0.0051253467 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 -N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH -A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 -N D0001 2.73737108E-03 8.96222036E-04 2.73737108E-03 MATCH -A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 -N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100586E-04 MATCH -A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 -N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH -A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 -N F0003 -1.23538502E-03 1.19371210E-03 -1.40448867E-03 MATCH -A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 -N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH -A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 -N F0004 2.19194276E-03 2.18546047E-03 -5.51069289E-04 MATCH -A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 -N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH -A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 -N F0005 -1.65312075E-03 -8.88120618E-04 3.39113664E-03 MATCH -A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 -N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/total_6d.out.y b/tests/total_6d.out.y deleted file mode 100644 index 478f075a..00000000 --- a/tests/total_6d.out.y +++ /dev/null @@ -1,152 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:39 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms elec pol disp xr -special_terms elec pol disp xr -elec_damp overlap -disp_damp tt -pol_damp tt -pol_driver direct -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff true -swf_cutoff 5 -xr_cutoff 5 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc true -periodic_box 15.0 15.0 15.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy -0.00512533 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 0.000000 0.063030 0.000000 -A02H2 -0.752652 -0.500166 0.000000 -A03H3 0.752652 -0.500166 0.000000 -A01C1 18.282881 0.013446 -0.000001 -A02O2 19.678634 -0.063043 -0.000001 -A03H3 17.905866 0.520396 0.883227 -A04H4 17.905007 -0.998593 -0.000048 -A05H5 17.905844 0.520490 -0.883163 -A06H6 20.051482 0.798141 0.000002 -A01O1 0.000000 19.063030 0.000000 -A02H2 -0.752652 18.499834 0.000000 -A03H3 0.752652 18.499834 0.000000 -A01C1 -0.717119 0.013446 18.999999 -A02O2 0.678634 -0.063043 18.999999 -A03H3 -1.094134 0.520396 19.883227 -A04H4 -1.094993 -0.998593 18.999952 -A05H5 -1.094156 0.520490 18.116837 -A06H6 1.051482 0.798141 19.000002 -A01N1 18.000000 18.000000 17.936823 -A02H2 17.533209 17.191494 18.292603 -A03H3 17.533209 18.808506 18.292603 -A04H4 18.933582 18.000000 18.292603 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY -0.0037227952 - POLARIZATION ENERGY -0.0008627044 - DISPERSION ENERGY -0.0033008958 - EXCHANGE REPULSION ENERGY 0.0030599103 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY -0.0002988617 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY -0.0051253467 - - - REFERENCE ENERGY -0.0051253344 - COMPUTED ENERGY -0.0051253467 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.13975759E-03 -8.88357984E-04 -4.47437986E-04 -N F0001 2.13949045E-03 -8.88334029E-04 -4.47478048E-04 MATCH -A D0001 2.73757658E-03 8.96257337E-04 2.73757658E-03 -N D0001 2.73737108E-03 8.96222036E-04 2.73737108E-03 MATCH -A F0002 -1.44316984E-03 -1.60269312E-03 -9.88104478E-04 -N F0002 -1.44292744E-03 -1.60271782E-03 -9.88100586E-04 MATCH -A D0002 -8.48645802E-04 2.85151748E-04 -8.48645802E-04 -N D0002 -8.50017179E-04 2.85093201E-04 -8.50017179E-04 MATCH -A F0003 -1.23538595E-03 1.19370505E-03 -1.40448790E-03 -N F0003 -1.23538502E-03 1.19371210E-03 -1.40448867E-03 MATCH -A D0003 -1.32742014E-03 6.53205548E-04 -1.32742014E-03 -N D0003 -1.32737720E-03 6.53182149E-04 -1.32737720E-03 MATCH -A F0004 2.19194442E-03 2.18547426E-03 -5.51110150E-04 -N F0004 2.19194276E-03 2.18546047E-03 -5.51069289E-04 MATCH -A D0004 -1.39515960E-04 3.95482165E-04 -1.39515960E-04 -N D0004 -1.39522946E-04 3.95603423E-04 -1.39522946E-04 MATCH -A F0005 -1.65314623E-03 -8.88128205E-04 3.39114051E-03 -N F0005 -1.65312075E-03 -8.88120618E-04 3.39113664E-03 MATCH -A D0005 -1.98257845E-03 6.46146631E-04 -1.98257845E-03 -N D0005 -1.98213342E-03 6.46268297E-04 -1.98213342E-03 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 -TOTAL RUN TIME IS 1 SECONDS diff --git a/tests/xr_1.out.x b/tests/xr_1.out.x deleted file mode 100644 index 497ed6ee..00000000 --- a/tests/xr_1.out.x +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 1.34716e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0000134697 - - - REFERENCE ENERGY 0.0000134716 - COMPUTED ENERGY 0.0000134697 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.58519751E-05 -1.68452059E-06 -1.08814332E-06 -N F0001 2.58498639E-05 -1.68444975E-06 -1.08811832E-06 MATCH -A D0001 -8.27395115E-06 4.82699888E-06 6.76972975E-07 -N D0001 -8.27358145E-06 4.82712036E-06 6.76621481E-07 MATCH -A F0002 -2.58519751E-05 1.68452059E-06 1.08814332E-06 -N F0002 -2.58498639E-05 1.68444975E-06 1.08811832E-06 MATCH -A D0002 -7.64246168E-06 -4.40171321E-06 2.04208224E-06 -N D0002 -7.63528767E-06 -4.39864720E-06 2.03979084E-06 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_1.out.y b/tests/xr_1.out.y deleted file mode 100644 index 64e59e89..00000000 --- a/tests/xr_1.out.y +++ /dev/null @@ -1,125 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 1.34716e-05 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.026657 0.006545 -0.056739 -A02H2 0.576926 0.598938 0.353668 -A03H3 -0.153867 -0.702819 0.546829 -A01N1 5.055087 0.016296 0.026291 -A02H2 5.128382 -0.867017 -0.434733 -A03H3 4.768465 0.694848 -0.648669 -A04H4 4.337749 -0.054247 0.718104 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0000134697 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0000134697 - - - REFERENCE ENERGY 0.0000134716 - COMPUTED ENERGY 0.0000134697 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 2.58519751E-05 -1.68452059E-06 -1.08814332E-06 -N F0001 2.58498639E-05 -1.68444975E-06 -1.08811832E-06 MATCH -A D0001 -8.27395115E-06 4.82699888E-06 6.76972975E-07 -N D0001 -8.27358145E-06 4.82712036E-06 6.76621481E-07 MATCH -A F0002 -2.58519751E-05 1.68452059E-06 1.08814332E-06 -N F0002 -2.58498639E-05 1.68444975E-06 1.08811832E-06 MATCH -A D0002 -7.64246168E-06 -4.40171321E-06 2.04208224E-06 -N D0002 -7.63528767E-06 -4.39864720E-06 2.03979084E-06 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_2.out.x b/tests/xr_2.out.x deleted file mode 100644 index 02369644..00000000 --- a/tests/xr_2.out.x +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000844393 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0008442709 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0008442709 - - - REFERENCE ENERGY 0.0008443933 - COMPUTED ENERGY 0.0008442709 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.32317919E-05 -9.03866138E-05 -2.26513402E-04 -N F0001 7.32319064E-05 -9.03861781E-05 -2.26513421E-04 MATCH -A D0001 1.15914006E-05 -2.03461256E-05 1.15914006E-05 -N D0001 1.15880515E-05 -2.03414720E-05 1.15880515E-05 MATCH -A F0002 -9.74641491E-04 2.50798609E-04 -5.01970465E-05 -N F0002 -9.74688244E-04 2.50819096E-04 -5.01961802E-05 MATCH -A D0002 -1.05600541E-04 -7.20474287E-05 3.10856285E-05 -N D0002 -1.06008186E-04 -7.24357067E-05 3.14378169E-05 MATCH -A F0003 -3.32576338E-05 1.31367009E-05 -3.77255873E-05 -N F0003 -3.32577246E-05 1.31366398E-05 -3.77254933E-05 MATCH -A D0003 -9.86378958E-06 -1.30753070E-06 1.63907922E-05 -N D0003 -9.86434691E-06 -1.30813278E-06 1.63883655E-05 MATCH -A F0004 -6.28397039E-05 -1.49310575E-05 2.32008752E-04 -N F0004 -6.28394866E-05 -1.49310659E-05 2.32008864E-04 MATCH -A D0004 8.61369658E-06 -6.35054892E-06 -2.26953451E-05 -N D0004 8.61332473E-06 -6.34075217E-06 -2.26937771E-05 MATCH -A F0005 9.97507037E-04 -1.58617638E-04 8.24272831E-05 -N F0005 9.97553549E-04 -1.58638492E-04 8.24262305E-05 MATCH -A D0005 2.24411955E-04 1.22145526E-04 -4.44481166E-04 -N D0005 2.24371576E-04 1.22138330E-04 -4.44401723E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_2.out.y b/tests/xr_2.out.y deleted file mode 100644 index 89991980..00000000 --- a/tests/xr_2.out.y +++ /dev/null @@ -1,147 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 - -SIMULATION SETTINGS - -run_type gtest -coord xyzabc -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 1e-06 -ref_energy 0.000844393 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -0.965290 3.752612 0.400000 -A02H2 -1.903682 3.696980 0.400000 -A03H3 -0.647186 2.868031 0.400000 -A01N1 0.447792 -0.941278 -0.698155 -A02H2 0.349851 -0.470991 0.177855 -A03H3 -0.414514 -1.404117 -0.899062 -A04H4 0.600618 -0.251362 -1.404424 -A01O1 1.677535 1.985647 3.242885 -A02H2 1.582225 2.803540 3.696362 -A03H3 2.174309 1.424250 3.810092 -A01O1 0.030549 3.900750 -3.344873 -A02H2 -0.091049 4.625324 -3.931287 -A03H3 -0.393787 3.162768 -3.743616 -A01N1 -3.500000 -0.027001 -0.642883 -A02H2 -2.732448 -0.355417 -1.191666 -A03H3 -3.423526 0.966242 -0.566881 -A04H4 -4.344026 -0.235667 -1.135057 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0008442709 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0008442709 - - - REFERENCE ENERGY 0.0008443933 - COMPUTED ENERGY 0.0008442709 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.32317919E-05 -9.03866138E-05 -2.26513402E-04 -N F0001 7.32319064E-05 -9.03861781E-05 -2.26513421E-04 MATCH -A D0001 1.15914006E-05 -2.03461256E-05 1.15914006E-05 -N D0001 1.15880515E-05 -2.03414720E-05 1.15880515E-05 MATCH -A F0002 -9.74641491E-04 2.50798609E-04 -5.01970465E-05 -N F0002 -9.74688244E-04 2.50819096E-04 -5.01961802E-05 MATCH -A D0002 -1.05600541E-04 -7.20474287E-05 3.10856285E-05 -N D0002 -1.06008186E-04 -7.24357067E-05 3.14378169E-05 MATCH -A F0003 -3.32576338E-05 1.31367009E-05 -3.77255873E-05 -N F0003 -3.32577246E-05 1.31366398E-05 -3.77254933E-05 MATCH -A D0003 -9.86378958E-06 -1.30753070E-06 1.63907922E-05 -N D0003 -9.86434691E-06 -1.30813278E-06 1.63883655E-05 MATCH -A F0004 -6.28397039E-05 -1.49310575E-05 2.32008752E-04 -N F0004 -6.28394866E-05 -1.49310659E-05 2.32008864E-04 MATCH -A D0004 8.61369658E-06 -6.35054892E-06 -2.26953451E-05 -N D0004 8.61332473E-06 -6.34075217E-06 -2.26937771E-05 MATCH -A F0005 9.97507037E-04 -1.58617638E-04 8.24272831E-05 -N F0005 9.97553549E-04 -1.58638492E-04 8.24262305E-05 MATCH -A D0005 2.24411955E-04 1.22145526E-04 -4.44481166E-04 -N D0005 2.24371576E-04 1.22138330E-04 -4.44401723E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_3.out.x b/tests/xr_3.out.x deleted file mode 100644 index 43dbe0f6..00000000 --- a/tests/xr_3.out.x +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 12 OPENMP THREADS EACH -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.0301402 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0301401951 - - - REFERENCE ENERGY 0.0301402098 - COMPUTED ENERGY 0.0301401951 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.85399918E-03 6.97155113E-03 6.83213456E-04 -N F0001 7.85291200E-03 6.97031525E-03 6.83506983E-04 MATCH -A D0001 4.43393470E-04 2.03699834E-04 2.51717239E-04 -N D0001 4.43682876E-04 2.03819809E-04 2.51644260E-04 MATCH -A F0002 4.15120137E-03 -4.51361482E-03 -3.70956854E-03 -N F0002 4.15145670E-03 -4.51377203E-03 -3.70981396E-03 MATCH -A D0002 -1.29154802E-03 2.07689559E-04 1.48714120E-03 -N D0002 -1.29125606E-03 2.07673145E-04 1.48686488E-03 MATCH -A F0003 -1.07744498E-02 -7.06474617E-03 -3.59380156E-03 -N F0003 -1.07740335E-02 -7.06447438E-03 -3.59344773E-03 MATCH -A D0003 -3.16337719E-03 -1.23522447E-03 2.52245776E-03 -N D0003 -3.16371448E-03 -1.23522735E-03 2.52211576E-03 MATCH -A F0004 -3.42072881E-03 -1.08539329E-02 1.77491636E-03 -N F0004 -3.41993173E-03 -1.08522258E-02 1.77489287E-03 MATCH -A D0004 1.04083261E-03 1.29283142E-03 2.47374073E-04 -N D0004 1.04040520E-03 1.29225047E-03 2.46697846E-04 MATCH -A F0005 -1.64018402E-03 -2.45642203E-03 8.59206174E-04 -N F0005 -1.64023702E-03 -2.45652495E-03 8.59411379E-04 MATCH -A D0005 -5.87599431E-03 4.11604067E-03 -5.83929888E-03 -N D0005 -5.87419969E-03 4.11674277E-03 -5.83832271E-03 MATCH -A F0006 6.72898717E-03 8.61366086E-03 4.91427866E-04 -N F0006 6.72843068E-03 8.61358266E-03 4.91111819E-04 MATCH -A D0006 -3.07360484E-03 3.36184966E-04 -5.17893069E-03 -N D0006 -3.07353190E-03 3.35433028E-04 -5.17707861E-03 MATCH -A F0007 -2.76035872E-04 -5.45004543E-04 -2.68238803E-03 -N F0007 -2.76043110E-04 -5.44999785E-04 -2.68237831E-03 MATCH -A D0007 -2.27136127E-05 4.70740475E-05 -6.45932885E-04 -N D0007 -2.27155202E-05 4.70713619E-05 -6.45881434E-04 MATCH -A F0008 -5.86899255E-03 5.36336724E-03 4.74715905E-03 -N F0008 -5.86872033E-03 5.36289183E-03 4.74690925E-03 MATCH -A D0008 5.72036029E-03 -1.38701168E-03 1.22597997E-02 -N D0008 5.72054146E-03 -1.38638213E-03 1.22612358E-02 MATCH -A F0009 3.24620334E-03 4.48514127E-03 1.42983522E-03 -N F0009 3.24616630E-03 4.48520725E-03 1.42980770E-03 MATCH -A D0009 1.14450417E-03 -6.11780321E-04 2.64568691E-04 -N D0009 1.14442962E-03 -6.11865027E-04 2.64700277E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Wed May 28 22:55:21 2025 -TOTAL RUN TIME IS 0 SECONDS diff --git a/tests/xr_3.out.y b/tests/xr_3.out.y deleted file mode 100644 index 90b48527..00000000 --- a/tests/xr_3.out.y +++ /dev/null @@ -1,182 +0,0 @@ -EFPMD ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman, 2017-2024 Lyudmila Slipchenko - -LIBEFP ver. 2.0.0 -Copyright (c) 2012-2017 Ilya Kaliman - 2018-2025 Lyudmila Slipchenko - -Journal References: - - Kaliman and Slipchenko, JCC 2013. - DOI: http://dx.doi.org/10.1002/jcc.23375 - - Kaliman and Slipchenko, JCC 2015. - DOI: http://dx.doi.org/10.1002/jcc.23772 - -Project web site: https://github.com/libefp2/libefp/ - -RUNNING 1 MPI PROCESSES WITH 1 OPENMP THREADS EACH -WALL CLOCK TIME IS Thu May 29 00:30:40 2025 - -SIMULATION SETTINGS - -run_type gtest -coord points -terms xr -special_terms xr -elec_damp screen -disp_damp overlap -pol_damp tt -pol_driver iterative -enable_ff false -enable_multistep false -ff_geometry ff.xyz -ff_parameters /../fraglib/params/amber99.prm -single_params_file false -efp_params_file params.efp -enable_cutoff false -swf_cutoff 10 -xr_cutoff 10 -max_steps 100 -multistep_steps 1 -fraglib_path ../fraglib -userlib_path . -enable_pbc false -periodic_box 30.0 30.0 30.0 90.0 90.0 90.0 -opt_tol 0.0003 -opt_energy_tol 1e-06 -gtest_tol 5e-06 -ref_energy 0.0301402 -hess_central false -num_step_dist 0.001 -num_step_angle 0.01 -pol_damp_value 0.6 -ensemble nve -time_step 1 -print_step 1 -velocitize false -temperature 300 -pressure 1 -thermostat_tau 1000 -barostat_tau 10000 -ligand -100 -enable_pairwise false -print_pbc false -symmetry false -special_fragment -100 -enable_torch false -enable_elpot false -opt_special_frag -1 -torch_nn none -ml_path none -userml_path none -custom_nn none -aev_nn none -atom_gradient frag -symm_frag frag -update_params 0 -update_params_cutoff 0 -print 0 - - -GRADIENT TEST JOB - - - GEOMETRY (ANGSTROMS) - -A01O1 -3.394000 -1.900000 -3.700000 -A02H2 -3.517419 -1.130057 -3.174996 -A03H3 -2.580284 -2.281411 -3.424198 -A01N1 -5.515000 1.083000 0.968000 -A02H2 -5.171084 0.157148 0.817415 -A03H3 -4.838165 1.726200 0.612549 -A04H4 -6.354118 1.191679 0.436750 -A01N1 1.848000 0.114000 0.130000 -A02H2 1.962492 0.657352 -0.700552 -A03H3 0.930650 0.284298 0.487246 -A04H4 1.908198 -0.851198 -0.120847 -A01N1 -1.111000 -0.084000 -4.017000 -A02H2 -1.917299 0.471666 -3.818825 -A03H3 -0.331561 0.530751 -4.129749 -A04H4 -0.933938 -0.666145 -3.224591 -A01C1 -2.056000 0.767000 -0.301000 -A02O2 -2.979940 -0.252959 -0.545947 -A03H3 -1.192965 0.406624 0.250842 -A04H4 -2.554557 1.516350 0.296433 -A05H5 -1.714730 1.232706 -1.220716 -A06H6 -2.587630 -0.929369 -1.064807 -A01O1 -0.126000 -2.228000 -0.815000 -A02H2 0.288547 -2.463797 -0.004923 -A03H3 0.070751 -1.320158 -0.959173 -A01O1 -1.850000 1.697000 3.172000 -A02H2 -1.090083 1.597261 2.627709 -A03H3 -2.594572 1.639020 2.601101 -A01C1 1.275000 -2.447000 -4.673000 -A02O2 0.721395 -3.174708 -3.615672 -A03H3 2.206088 -1.965869 -4.388715 -A04H4 0.563481 -1.680500 -4.943610 -A05H5 1.454294 -3.071336 -5.543221 -A06H6 1.308836 -3.855273 -3.346606 -A01O1 -5.773000 -1.738000 -0.926000 -A02H2 -5.053659 -1.949235 -1.493100 -A03H3 -5.438927 -1.776829 -0.048183 - - - ENERGY COMPONENTS (ATOMIC UNITS) - - ELECTROSTATIC ENERGY 0.0000000000 - POLARIZATION ENERGY 0.0000000000 - DISPERSION ENERGY 0.0000000000 - EXCHANGE REPULSION ENERGY 0.0301401951 - POINT CHARGES ENERGY 0.0000000000 - CHARGE PENETRATION ENERGY 0.0000000000 - QQ ENERGY 0.0000000000 - LJ ENERGY 0.0000000000 - - TOTAL ENERGY 0.0301401951 - - - REFERENCE ENERGY 0.0301402098 - COMPUTED ENERGY 0.0301401951 MATCH - - - COMPUTING NUMERICAL GRADIENT - -A F0001 7.85399918E-03 6.97155113E-03 6.83213456E-04 -N F0001 7.85291200E-03 6.97031525E-03 6.83506983E-04 MATCH -A D0001 4.43393470E-04 2.03699834E-04 2.51717239E-04 -N D0001 4.43682876E-04 2.03819809E-04 2.51644260E-04 MATCH -A F0002 4.15120137E-03 -4.51361482E-03 -3.70956854E-03 -N F0002 4.15145670E-03 -4.51377203E-03 -3.70981396E-03 MATCH -A D0002 -1.29154802E-03 2.07689559E-04 1.48714120E-03 -N D0002 -1.29125606E-03 2.07673145E-04 1.48686488E-03 MATCH -A F0003 -1.07744498E-02 -7.06474617E-03 -3.59380156E-03 -N F0003 -1.07740335E-02 -7.06447438E-03 -3.59344773E-03 MATCH -A D0003 -3.16337719E-03 -1.23522447E-03 2.52245776E-03 -N D0003 -3.16371448E-03 -1.23522735E-03 2.52211576E-03 MATCH -A F0004 -3.42072881E-03 -1.08539329E-02 1.77491636E-03 -N F0004 -3.41993173E-03 -1.08522258E-02 1.77489287E-03 MATCH -A D0004 1.04083261E-03 1.29283142E-03 2.47374073E-04 -N D0004 1.04040520E-03 1.29225047E-03 2.46697846E-04 MATCH -A F0005 -1.64018402E-03 -2.45642203E-03 8.59206174E-04 -N F0005 -1.64023702E-03 -2.45652495E-03 8.59411379E-04 MATCH -A D0005 -5.87599431E-03 4.11604067E-03 -5.83929888E-03 -N D0005 -5.87419969E-03 4.11674277E-03 -5.83832271E-03 MATCH -A F0006 6.72898717E-03 8.61366086E-03 4.91427866E-04 -N F0006 6.72843068E-03 8.61358266E-03 4.91111819E-04 MATCH -A D0006 -3.07360484E-03 3.36184966E-04 -5.17893069E-03 -N D0006 -3.07353190E-03 3.35433028E-04 -5.17707861E-03 MATCH -A F0007 -2.76035872E-04 -5.45004543E-04 -2.68238803E-03 -N F0007 -2.76043110E-04 -5.44999785E-04 -2.68237831E-03 MATCH -A D0007 -2.27136127E-05 4.70740475E-05 -6.45932885E-04 -N D0007 -2.27155202E-05 4.70713619E-05 -6.45881434E-04 MATCH -A F0008 -5.86899255E-03 5.36336724E-03 4.74715905E-03 -N F0008 -5.86872033E-03 5.36289183E-03 4.74690925E-03 MATCH -A D0008 5.72036029E-03 -1.38701168E-03 1.22597997E-02 -N D0008 5.72054146E-03 -1.38638213E-03 1.22612358E-02 MATCH -A F0009 3.24620334E-03 4.48514127E-03 1.42983522E-03 -N F0009 3.24616630E-03 4.48520725E-03 1.42980770E-03 MATCH -A D0009 1.14450417E-03 -6.11780321E-04 2.64568691E-04 -N D0009 1.14442962E-03 -6.11865027E-04 2.64700277E-04 MATCH - -GRADIENT TEST JOB COMPLETED SUCCESSFULLY -WALL CLOCK TIME IS Thu May 29 00:30:41 2025 -TOTAL RUN TIME IS 1 SECONDS From 1a18f835ccdbb74445a46d01263ca1f74acc8fa4 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Thu, 29 May 2025 00:41:54 -0400 Subject: [PATCH 5/5] added EFP2.* --- EFP2.C | 2591 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ EFP2.h | 164 ++++ 2 files changed, 2755 insertions(+) create mode 100644 EFP2.C create mode 100644 EFP2.h diff --git a/EFP2.C b/EFP2.C new file mode 100644 index 00000000..5f03acca --- /dev/null +++ b/EFP2.C @@ -0,0 +1,2591 @@ +#include +#include +#include +#include +#include + +#include +#include +#include +#include +#include +#include +#include + +#include "EFP2.h" +#include "libefp/src/efp.h" + +struct EFP2_impl +{ + double wf_dep_energy_gs; + double integral_ene; + double Escf; + double state_energy; + double *density_matrix; + INTEGER code; + struct efp *efp; + /* True if field due to EFP multipoles need to be (re)computed. */ + bool if_multipole_field; + /* True if field due to EFP induced dipoles need to be (re)computed. */ + bool if_pol_field; +}; + +static void libefp_error_log_cb(const char *msg) +{ + fprintf(stderr, "LIBEFP LOG: %s\n", msg); +} + +static void check_fail(enum efp_result res) +{ + if (res) { + fprintf(stderr, "LIBEFP: %s\n", efp_result_to_string(res)); + QCrash("LIBEFP ERROR"); + } +} + +static int string_compare(const void *a, const void *b) +{ + const char *s1 = *(const char *const *)a; + const char *s2 = *(const char *const *)b; + + return strcmp(s1, s2); +} + +/* +// calculates electrostatic field due to electrons of QM subsystem +static enum efp_result compute_electron_density_field(struct efp *efp, double *densityMatrix) { + + if (densityMatrix == NULL) + return EFP_RESULT_FATAL; + + ShlPrs s2BraOrg(DEF_ID); + ShlPrs s2KetOrg = s2BraOrg; + ShlPrs s2Bra(s2BraOrg.code(), SHLPR_CFMM); + ShlPrs s2Ket(s2KetOrg.code(), SHLPR_CFMM); + + size_t n_frag; + check_fail(efp_get_frag_count(efp, &n_frag)); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + size_t n_pt; + check_fail(efp_get_frag_induced_dipole_count(efp, fr_i, &n_pt)); + + for (size_t j = 0; j < n_pt; j++) { + struct efp_pol_pt *pt; + pt = (struct efp_pol_pt *) malloc(sizeof(struct efp_pol_pt)); + check_fail(efp_get_frag_pol_pt(efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + double pef_ab[3] = {0.0, 0.0, 0.0}; + size_t n_1 = 1; + int n_1_int = (int)n_1; + + AOints(pef_ab, NULL, NULL, NULL, densityMatrix, xyz, NULL, NULL, + &n_1_int, 112, s2Bra, s2Ket); + + pt->ai_field[0] = -pef_ab[0]; + pt->ai_field[1] = -pef_ab[1]; + pt->ai_field[2] = -pef_ab[2]; + + check_fail(save_ai_field_pol_pt(efp, pt, fr_i, j)); + } + } + return EFP_RESULT_SUCCESS; +} +*/ + +// calculates electrostatic field due to electrons of QM subsystem +static enum efp_result compute_electron_density_field(struct efp *efp, double *densityMatrix) { + + if (densityMatrix == NULL) + return EFP_RESULT_FATAL; + + qtime_t Timer = QTimerOn(); + double TimeForElField[3]; + + ShlPrs s2BraOrg(DEF_ID); + ShlPrs s2KetOrg = s2BraOrg; + ShlPrs s2Bra(s2BraOrg.code(), SHLPR_CFMM); + ShlPrs s2Ket(s2KetOrg.code(), SHLPR_CFMM); + + size_t n_frag = 0, n_id = 0; + check_fail(efp_get_frag_count(efp, &n_frag)); + check_fail(efp_get_induced_dipole_count(efp, &n_id)); + + double *xyz_id = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_coordinates(efp, xyz_id)); + //double *pef_ab = new double[n_id * 3]; + double *pef_ab; + pef_ab = (double*)calloc(n_id * 3, sizeof(double)); + + int n_id_int = (int)n_id; + + AOints(pef_ab, NULL, NULL, NULL, densityMatrix, xyz_id, NULL, NULL, + &n_id_int, 112, s2Bra, s2Ket); + + check_fail(save_ai_field(efp, pef_ab)); + free(pef_ab); + + QTimerOff(TimeForElField,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP compute_electron_density_field(): %.1f s (CPU) %.1f s (wall)\n",TimeForElField[0],TimeForElField[2]); + + return EFP_RESULT_SUCCESS; +} + +static enum efp_result compute_qmmm_electronic_gradient(struct efp *efp, double *densityMatrix, double *grad) { + + if (densityMatrix == NULL) { + printf("\n No density matrix found in compute_qmmm_gradient(). Abort. \n "); + return EFP_RESULT_FATAL; + } + + size_t n_frag; + check_fail(efp_get_frag_count(efp, &n_frag)); + + size_t NAtoms = 0; + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + if (rem_read(REM_EFP_QM_FRAGMENT) == fr_i) continue; + size_t n_atom; + check_fail(efp_get_frag_atom_count(efp, fr_i, &n_atom)); + NAtoms += n_atom; + } + + double *charges = (double *)malloc(NAtoms * sizeof(double)); + double *coords = (double *)malloc( 3*NAtoms * sizeof(double)); + + check_fail(efp_get_atom_mm_info(efp, charges, coords)); + int NAT = (int)NAtoms; + + //size_t QM_atoms; + //check_fail(efp_get_point_charge_count(efp, &QM_atoms)); + //double *jEx = QAllocDoubleWithInit(3*QM_atoms); + + AOints(grad, NULL, NULL, NULL, densityMatrix, coords, charges, NULL, &NAT, -111); + + //memcpy( jEx, grad, sizeof(double)*3*QM_atoms); + //printf("\n QM_atoms = %u \n", QM_atoms); + //for (size_t i=0; i<3*QM_atoms; i++) { + // printf("grad %lf\n", jEx[i]); + //} + return EFP_RESULT_SUCCESS; +} + +static void euler_to_matrix(double a, double b, double c, GenMatrix &out) +{ + double sina = sin(a), cosa = cos(a); + double sinb = sin(b), cosb = cos(b); + double sinc = sin(c), cosc = cos(c); + + out(0, 0) = cosa * cosc - sina * cosb * sinc; + out(0, 1) = -cosa * sinc - sina * cosb * cosc; + out(0, 2) = sinb * sina; + out(1, 0) = sina * cosc + cosa * cosb * sinc; + out(1, 1) = -sina * sinc + cosa * cosb * cosc; + out(1, 2) = -sinb * cosa; + out(2, 0) = sinb * sinc; + out(2, 1) = sinb * cosc; + out(2, 2) = cosb; +} + +static void matrix_to_euler(const GenMatrix &rotmat, double *ea, double *eb, + double *ec) +{ + double a, b, c, sinb; + + b = acos(rotmat(2, 2)); + sinb = sqrt(1.0 - rotmat(2, 2) * rotmat(2, 2)); + + if (fabs(sinb) < 1.0e-7) { + a = atan2(-rotmat(0, 1), rotmat(0, 0)); + c = 0.0; + } + else { + a = atan2(rotmat(0, 2), -rotmat(1, 2)); + c = atan2(rotmat(2, 0), rotmat(2, 1)); + } + + *ea = a, *eb = b, *ec = c; +} + +static bool is_lib(const char *name) +{ + size_t len = strlen(name); + + return len > 2 && name[len - 2] == '_' && + (name[len - 1] == 'l' || name[len - 1] == 'L'); +} + +static size_t name_len(const char *name) +{ + return is_lib(name) ? strlen(name) - 2 : strlen(name); +} + +static void add_potentials(struct efp *efp, + const std::vector& fragname, const char *fraglib_path, + const char *userlib_path) +{ + size_t n_frags = fragname.size(); + const char **uniq = new const char*[n_frags]; + char path[256]; + + for (size_t i = 0; i < n_frags; i++) + uniq[i] = fragname[i].c_str(); + + qsort(uniq, n_frags, sizeof(char *), string_compare); + + size_t n_uniq = 1; + + for (size_t i = 1; i < n_frags; i++) { + if (strcmp(uniq[i - 1], uniq[i]) != 0) + uniq[n_uniq++] = uniq[i]; + } + + for (size_t i = 0; i < n_uniq; i++) { + const char *prefix = is_lib(uniq[i]) ? + fraglib_path : userlib_path; + strcat(strncat(strcat(strcpy(path, prefix), "/"), uniq[i], + name_len(uniq[i])), ".efp"); + check_fail(efp_add_potential(efp, path)); + } + + delete[] uniq; +} + +static void load_topology(struct efp *efp, const char *path) +{ + FILE *fp; + int i, j; + + if ((fp = fopen(path, "r")) == NULL) + return; + + while (fscanf(fp, "%*s %*s %d %d\n", &i, &j) == 2) + check_fail(efp_skip_fragments(efp, i, j, true)); + + fclose(fp); +} + +static void set_rem_defaults() +{ + if (RemUninitialized(REM_EFP_ELEC)) + rem_write(1, REM_EFP_ELEC); + if (RemUninitialized(REM_EFP_POL)) + rem_write(1, REM_EFP_POL); + if (RemUninitialized(REM_EFP_DISP)) + rem_write(1, REM_EFP_DISP); + if (RemUninitialized(REM_EFP_EXREP)) + rem_write(1, REM_EFP_EXREP); + if (RemUninitialized(REM_EFP_QM_ELEC)) + rem_write(1, REM_EFP_QM_ELEC); + if (RemUninitialized(REM_EFP_QM_POL)) + rem_write(1, REM_EFP_QM_POL); + if (RemUninitialized(REM_EFP_QM_DISP)) + rem_write(0, REM_EFP_QM_DISP); + if (RemUninitialized(REM_EFP_QM_EXREP)) + rem_write(0, REM_EFP_QM_EXREP); + if (RemUninitialized(REM_EFP_ELEC_DAMP)) + rem_write(2, REM_EFP_ELEC_DAMP); + if (RemUninitialized(REM_EFP_POL_DAMP)) + rem_write(1, REM_EFP_POL_DAMP); + if (RemUninitialized(REM_EFP_DISP_DAMP)) + rem_write(2, REM_EFP_DISP_DAMP); + if (RemUninitialized(REM_EFP_QM_ELEC_DAMP)) + rem_write(0, REM_EFP_QM_ELEC_DAMP); + if (RemUninitialized(REM_EFP_QM_POL_DAMP)) + rem_write(0, REM_EFP_QM_POL_DAMP); + if (RemUninitialized(REM_EFP_QM_DISP_DAMP)) + rem_write(0, REM_EFP_QM_DISP_DAMP); + if (RemUninitialized(REM_EFP_QM_EXREP_DAMP)) + rem_write(0, REM_EFP_QM_EXREP_DAMP); + + if (RemUninitialized(REM_EFP_QMMM)) + rem_write(0, REM_EFP_QMMM); + if (RemUninitialized(REM_EFP_QM_FRAGMENT)) + rem_write(-100, REM_EFP_QM_FRAGMENT); + + if (RemUninitialized(REM_EFP_DIRECT_POLARIZATION_DRIVER)) + rem_write(0, REM_EFP_DIRECT_POLARIZATION_DRIVER); + if (RemUninitialized(REM_EFP_ENABLE_LINKS)) + rem_write(0, REM_EFP_ENABLE_LINKS); + if (RemUninitialized(REM_EFP_COORD_XYZ)) + rem_write(0, REM_EFP_COORD_XYZ); + if (RemUninitialized(REM_EFP_PAIRWISE)) + rem_write(0, REM_EFP_PAIRWISE); + if (RemUninitialized(REM_EFP_ORDER)) + rem_write(2, REM_EFP_ORDER); + if (RemUninitialized(REM_EFP_PRINT)) + rem_write(0, REM_EFP_PRINT); + if (RemUninitialized(REM_EFP_POL_FIELD_UPDATE)) + rem_write(1, REM_EFP_POL_FIELD_UPDATE); +} + +EFP2::EFP2() +{ + impl_ = new EFP2_impl(); + std::memset(impl_, 0, sizeof(*impl_)); +} + +EFP2::~EFP2() +{ + if (impl_) { + efp_shutdown(impl_->efp); + free(impl_->density_matrix); + } + delete impl_; +} + +void EFP2::init(InputSection& is) +{ + TokenList tl; + std::vector fragname; + std::vector coord; + double unitconv; + int ifrag; + + printf("\n\n%s\n\n", efp_banner()); + + set_rem_defaults(); + + ifrag = 0; + unitconv = rem_read(REM_INPUT_BOHR) ? 1.0 : ConvFac(ANGSTROMS_TO_BOHRS); + + try { + for (is >> tl; tl && tl[0] != "$end"; is >> tl) { + //treat lines starting with ! as comments + if (!tl.NTokens() || tl[0][0] == '!') + continue; + + if (rem_read(REM_EFP_COORD_XYZ) == 0) { + if (tl.NTokens() != 7 && tl.NTokens() != 4 && + !(tl.NTokens() == 1 && rem_read(REM_EFP_INPUT) == 1)) { + throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword"; + } + } + + fragname.push_back(std::string((const char *)tl[0])); + std::transform(fragname.back().begin(), + fragname.back().end(), + fragname.back().begin(), ::tolower); + + if (rem_read(REM_EFP_COORD_XYZ) != 0) { + for (int i = 0; i < 3; i++) { + is >> tl; + + if (tl.NTokens() != 4) + throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword"; + + coord.push_back(tl[1].GetDouble() * unitconv); + coord.push_back(tl[2].GetDouble() * unitconv); + coord.push_back(tl[3].GetDouble() * unitconv); + } + } else if (rem_read(REM_EFP_INPUT) < 0) { + coord.push_back(tl[1].GetDouble() * unitconv); + coord.push_back(tl[2].GetDouble() * unitconv); + coord.push_back(tl[3].GetDouble() * unitconv); + if (tl.NTokens() == 7) { + coord.push_back(tl[4].GetDouble()); + coord.push_back(tl[5].GetDouble()); + coord.push_back(tl[6].GetDouble()); + } else { + coord.push_back(0.0); + coord.push_back(0.0); + coord.push_back(0.0); + } + } else if (rem_read(REM_EFP_INPUT) == 1) { + double xyzabc_[6]; + FileMan(FM_READ, FILE_EFP_INPUT_DATA, FM_DP, 6, ifrag * 6, FM_BEG, xyzabc_); + coord.push_back(xyzabc_[0] * unitconv); + coord.push_back(xyzabc_[1] * unitconv); + coord.push_back(xyzabc_[2] * unitconv); + coord.push_back(xyzabc_[3]); + coord.push_back(xyzabc_[4]); + coord.push_back(xyzabc_[5]); + ifrag++; + } + else { + QCrash("All-atom input for EFP is not supported"); + } + } + } catch (char const *err) { + tl.Print("Problem with the input string: "); + std::cout << err << endl; + QCrash("Reading of EFP fragments failed due to an error in the input"); + } + + size_t n_frags = fragname.size(); + struct efp_opts opts; + efp_opts_default(&opts); + opts.disp_damp = EFP_DISP_DAMP_TT; + + switch (rem_read(REM_EFP_ELEC_DAMP)) { + case 0: + opts.elec_damp = EFP_ELEC_DAMP_OFF; + printf("EFP electrostatic damping is off\n"); + break; + case 1: + opts.elec_damp = EFP_ELEC_DAMP_OVERLAP; + printf("EFP electrostatic damping is overlap-based damping\n"); + break; + case 2: + opts.elec_damp = EFP_ELEC_DAMP_SCREEN; + printf("EFP electrostatic damping is screen-based damping\n"); + break; + default: + QCrash("unknown EFP_ELEC_DAMP value"); + } + + switch (rem_read(REM_EFP_DISP_DAMP)) { + case 0: + opts.disp_damp = EFP_DISP_DAMP_OFF; + printf("EFP dispersion damping is off\n"); + break; + case 1: + opts.disp_damp = EFP_DISP_DAMP_TT; + printf("EFP dispersion damping is Tang-Toennies damping\n"); + break; + case 2: + opts.disp_damp = EFP_DISP_DAMP_OVERLAP; + printf("EFP dispersion damping is overlap-based damping\n"); + break; + default: + QCrash("unknown EFP_DISP_DAMP value"); + } + + switch(rem_read(REM_EFP_POL_DAMP)) { + case 0: + opts.pol_damp = EFP_POL_DAMP_OFF; + printf("EFP polarization damping is off\n"); + break; + case 1: + opts.pol_damp = EFP_POL_DAMP_TT; + printf("EFP polarization damping is Tang-Toennies damping\n"); + opts.pol_damp_tt_value = 0.6; + if (rem_read(REM_EFP_POL_DAMP_TT_VALUE) > 0) { + opts.pol_damp_tt_value = rem_read(REM_EFP_POL_DAMP_TT_VALUE)/1000.0; + } + printf("EFP polarization damping factor = %f", opts.pol_damp_tt_value); + break; + default: + QCrash("unknown EFP_POL_DAMP value"); + } + + if (rem_read(REM_EFP_ELEC)) opts.terms |= EFP_TERM_ELEC; + else opts.terms &= ~EFP_TERM_ELEC; + + if (rem_read(REM_EFP_POL)) opts.terms |= EFP_TERM_POL; + else opts.terms &= ~EFP_TERM_POL; + + if (rem_read(REM_EFP_DISP)) opts.terms |= EFP_TERM_DISP; + else opts.terms &= ~EFP_TERM_DISP; + + if (rem_read(REM_EFP_EXREP)) opts.terms |= EFP_TERM_XR; + else opts.terms &= ~EFP_TERM_XR; + + if (rem_read(REM_EFP_QM_ELEC)) opts.terms |= EFP_TERM_AI_ELEC; + else opts.terms &= ~EFP_TERM_AI_ELEC; + + if (rem_read(REM_EFP_QM_POL)) opts.terms |= EFP_TERM_AI_POL; + else opts.terms &= ~EFP_TERM_AI_POL; + + if (rem_read(REM_EFP_QM_DISP)) opts.terms |= EFP_TERM_AI_DISP; + else opts.terms &= ~EFP_TERM_AI_DISP; + + if (rem_read(REM_EFP_QM_EXREP)) opts.terms |= EFP_TERM_AI_XR; + else opts.terms &= ~EFP_TERM_AI_XR; + + if (rem_read(REM_EFP_DIRECT_POLARIZATION_DRIVER)) + opts.pol_driver = EFP_POL_DRIVER_DIRECT; + + if (rem_read(REM_EFP_FRAGMENTS_ONLY)) { + opts.terms &= ~EFP_TERM_AI_ELEC; + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + } + + switch (rem_read(REM_EFP_QMMM)) { + //keyword not active + case 0: + opts.terms &= ~EFP_TERM_QQ; + opts.terms &= ~EFP_TERM_LJ; + opts.terms &= ~EFP_TERM_AI_QQ; + opts.special_terms &= ~EFP_SPEC_TERM_ELEC; + opts.special_terms &= ~EFP_SPEC_TERM_POL; + opts.special_terms &= ~EFP_SPEC_TERM_DISP; + opts.special_terms &= ~EFP_SPEC_TERM_XR; + opts.special_terms &= ~EFP_SPEC_TERM_QQ; + opts.special_terms &= ~EFP_SPEC_TERM_LJ; + opts.special_fragment = -100; + break; + // turn off all efp terms, do mechanical embedding QM/MM + case 1: + opts.terms |= EFP_TERM_QQ; + opts.terms |= EFP_TERM_LJ; + opts.special_terms |= EFP_SPEC_TERM_QQ; + opts.special_terms |= EFP_SPEC_TERM_LJ; + // and turn off everything EFP-related + opts.terms &= ~EFP_TERM_AI_QQ; + opts.terms &= ~EFP_TERM_ELEC; + opts.terms &= ~EFP_TERM_POL; + opts.terms &= ~EFP_TERM_DISP; + opts.terms &= ~EFP_TERM_XR; + opts.terms &= ~EFP_TERM_AI_ELEC; + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + opts.special_terms &= ~EFP_SPEC_TERM_ELEC; + opts.special_terms &= ~EFP_SPEC_TERM_POL; + opts.special_terms &= ~EFP_SPEC_TERM_DISP; + opts.special_terms &= ~EFP_SPEC_TERM_XR; + opts.special_fragment = rem_read(REM_EFP_QM_FRAGMENT); + break; + + // standard electrostatic embedding QM/MM with LJ terms between QM and MM + // and between EFPs; + case 2: + opts.terms |= EFP_TERM_AI_QQ; // QM-MM-like electrostatics + opts.terms |= EFP_TERM_QQ; // MM-MM electrostatics between fragments + opts.terms |= EFP_TERM_LJ; // LJ between fragments + opts.special_terms &= ~EFP_SPEC_TERM_QQ; // exclude MM-MM electrostatics between "QM" frag and rest + opts.special_terms |= EFP_SPEC_TERM_LJ; // LJ between "QM" fragment and rest + + // and turn off everything EFP-related + opts.terms &= ~EFP_TERM_ELEC; + opts.terms &= ~EFP_TERM_POL; + opts.terms &= ~EFP_TERM_DISP; + opts.terms &= ~EFP_TERM_XR; + opts.terms &= ~EFP_TERM_AI_ELEC; + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + opts.special_terms &= ~EFP_SPEC_TERM_ELEC; + opts.special_terms &= ~EFP_SPEC_TERM_POL; + opts.special_terms &= ~EFP_SPEC_TERM_DISP; + opts.special_terms &= ~EFP_SPEC_TERM_XR; + + opts.special_fragment = rem_read(REM_EFP_QM_FRAGMENT); + break; + + // electrostatic embedding QM/MM with LJ term between QM and MM; + // EFP-EFP terms as given in input + case 3: + opts.terms |= EFP_TERM_AI_QQ; // QM-MM-like electrostatics + opts.terms &= ~EFP_TERM_QQ; // turn off MM-MM electrostatics between fragments + opts.terms &= ~EFP_TERM_LJ; // turn off LJ between fragments + opts.special_terms &= ~EFP_SPEC_TERM_QQ; // exclude MM-MM electrostatics between "QM" frag and rest + opts.special_terms |= EFP_SPEC_TERM_LJ; // LJ between "QM" fragment and rest + + // and turn off QM-EFP couplings + opts.terms &= ~EFP_TERM_AI_ELEC; + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + opts.special_terms &= ~EFP_SPEC_TERM_ELEC; + opts.special_terms &= ~EFP_SPEC_TERM_POL; + opts.special_terms &= ~EFP_SPEC_TERM_DISP; + opts.special_terms &= ~EFP_SPEC_TERM_XR; + + opts.special_fragment = rem_read(REM_EFP_QM_FRAGMENT); + break; + + // QM/EFP with LJ between QM and EFP region added; + // other terms as given in input + case 4: + opts.terms &= ~EFP_TERM_AI_QQ; // turn off QM-MM-like electrostatics + opts.terms &= ~EFP_TERM_QQ; // turn off MM-MM electrostatics between fragments + opts.terms &= ~EFP_TERM_LJ; // turn off LJ between fragments + opts.special_terms &= ~EFP_SPEC_TERM_QQ; // turn off MM-MM electrostatics between "QM" frag and rest + opts.special_terms |= EFP_SPEC_TERM_LJ; // LJ between "QM" fragment and rest + + // turn off QM-EFP dispersion and exchange + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + // and turn off things between "QM" fragments and the rest + opts.special_terms &= ~EFP_SPEC_TERM_ELEC; + opts.special_terms &= ~EFP_SPEC_TERM_POL; + opts.special_terms &= ~EFP_SPEC_TERM_DISP; + opts.special_terms &= ~EFP_SPEC_TERM_XR; + + opts.special_fragment = rem_read(REM_EFP_QM_FRAGMENT); + break; + } + + if (rem_read(REM_EFP_PAIRWISE)) { + opts.enable_pairwise = 1; + opts.ligand = -1; + } + + if (rem_read(REM_EFP_PRINT)) { + opts.print = rem_read(REM_EFP_PRINT); + } + + if (rem_read(REM_EFP_ORDER) == 1) { + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + opts.terms &= ~EFP_TERM_POL; + opts.terms &= ~EFP_TERM_DISP; + opts.terms &= ~EFP_TERM_XR; + } + + if (rem_read(REM_EFP_ORDER) == 0) { + opts.terms &= ~EFP_TERM_AI_ELEC; + opts.terms &= ~EFP_TERM_AI_POL; + opts.terms &= ~EFP_TERM_AI_DISP; + opts.terms &= ~EFP_TERM_AI_XR; + opts.terms &= ~EFP_TERM_ELEC; + opts.terms &= ~EFP_TERM_POL; + opts.terms &= ~EFP_TERM_DISP; + opts.terms &= ~EFP_TERM_XR; + } + + const char userlib_path[] = "."; + char fraglib_path[256], *qcaux; + + if ((qcaux = getenv("QCAUX")) == NULL) + QCrash("Could not get location of the EFP library"); + + sprintf(fraglib_path, "%s/fraglib", qcaux); + + impl_->efp = efp_create(); + if (!impl_->efp) + QCrash("unable to create efp object"); + + efp_set_error_log(libefp_error_log_cb); + check_fail(efp_set_opts(impl_->efp, &opts)); + add_potentials(impl_->efp, fragname, fraglib_path, userlib_path); + + for (size_t i = 0; i < n_frags; i++) + check_fail(efp_add_fragment(impl_->efp, fragname[i].c_str())); + + check_fail(efp_prepare(impl_->efp)); + + if (rem_read(REM_EFP_ENABLE_LINKS)) + load_topology(impl_->efp, "efp-topology"); + + if (rem_read(REM_EFP_COORD_XYZ) == 0) + check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC, &coord.front())); + else + //check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_ATOMS, &coord.front())); + check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_POINTS, &coord.front())); + + // Q-Chem computes hcore integrals twice, but we do not want to compute them first time + impl_->if_multipole_field = true; + impl_->if_pol_field = true; + + if (rem_read(REM_EFP_PRINT) > 0) { + printf("\n\nGEOMETRY OF EFP SUBSYSTEM\n\n"); + print_geometry(); + } +} + +void EFP2::reorient_geometry() +{ + if (rem_read(REM_EFP_FRAGMENTS_ONLY)) + return; + + if (rem_read(REM_EFP_PRINT) > 1) { + printf("\n\n in EFP2::reorient_geometry()\n\n"); + } + + static int counter = 0; + + // we assume QM origin and orientation are not changed in q-chem run... + // so arrange EFP region with respect to QM region only once + if (counter == 0) { + size_t n_frags; + std::vector coord; + GenMatrix qcorigin(3, 1); + GenMatrix qcrotmat(3, 3); + + check_fail(efp_get_frag_count(impl_->efp, &n_frags)); + + FileMan_Open_Read(FILE_NEW_GEOM_ORIGIN); + qcorigin.ReadFromDisk(FILE_NEW_GEOM_ORIGIN); + FileMan_Close(FILE_NEW_GEOM_ORIGIN); + + FileMan_Open_Read(FILE_ORIENT_MATRIX); + qcrotmat.ReadFromDisk(FILE_ORIENT_MATRIX); + FileMan_Close(FILE_ORIENT_MATRIX); + + coord.resize(6 * n_frags); + check_fail(efp_get_coordinates(impl_->efp, &coord.front())); + + for (size_t i = 0; i < n_frags; i++) { + GenMatrix pos(3, 1), posrot(3, 1); + + pos(0, 0) = coord[6 * i + 0] - qcorigin(0, 0); + pos(1, 0) = coord[6 * i + 1] - qcorigin(1, 0); + pos(2, 0) = coord[6 * i + 2] - qcorigin(2, 0); + + MatMult(posrot, qcrotmat, pos); + + coord[6 * i + 0] = posrot(0, 0); + coord[6 * i + 1] = posrot(1, 0); + coord[6 * i + 2] = posrot(2, 0); + + double a = coord[6 * i + 3]; + double b = coord[6 * i + 4]; + double c = coord[6 * i + 5]; + + GenMatrix rotmat(3, 3), prod(3, 3); + euler_to_matrix(a, b, c, rotmat); + MatMult(prod, qcrotmat, rotmat); + matrix_to_euler(prod, &a, &b, &c); + + coord[6 * i + 3] = a; + coord[6 * i + 4] = b; + coord[6 * i + 5] = c; + } + + check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC, + &coord.front())); + + rem_write(0, REM_ISYM_RQ); + rem_write(0, REM_CC_SYMMETRY); + rem_write(1, REM_SYM_IGNORE); + } + + // update position of a special fragment + if (rem_read(REM_EFP_QM_FRAGMENT) > -1) { + + double *jA, *nucChg; + INTEGER *iAtNo, NAtoms; + + get_carts(NULL, &jA, &iAtNo, &NAtoms); + nucChg = effectiveNucCharges(); + + check_fail(efp_set_point_charges(impl_->efp, NAtoms, nucChg, jA)); + check_fail(update_special_fragment(impl_->efp, jA)); + } + + counter++; + + if (rem_read(REM_EFP_PRINT) > 0) { + printf("\n\nREORIENTED EFP GEOMETRY\n\n"); + print_geometry(); + } +} + +void EFP2::print_geometry() +{ + size_t n_frags; + check_fail(efp_get_frag_count(impl_->efp, &n_frags)); + + for (size_t i = 0; i < n_frags; i++) { + size_t nat; + check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + + struct efp_atom *atoms = new struct efp_atom[nat]; + check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); + + for (size_t j = 0; j < nat; j++) { + printf("%10s %10.5lf %10.5lf %10.5lf\n", atoms[j].label, + atoms[j].x / ConvFac(ANGSTROMS_TO_BOHRS), + atoms[j].y / ConvFac(ANGSTROMS_TO_BOHRS), + atoms[j].z / ConvFac(ANGSTROMS_TO_BOHRS)); + } + + delete[] atoms; + } + printf("\n\n"); +} + +bool EFP2::initialized() +{ + return impl_->efp != NULL; +} + +bool EFP2::get_if_multipole_field() { +// printf("\n mult_field %s", impl_->if_multipole_field ? "true":"false"); + return impl_->if_multipole_field; +} + +void EFP2::update_multipole_field(bool true_false) { + if (true_false) + impl_->if_multipole_field = true; + else + impl_->if_multipole_field = false; +} + +bool EFP2::get_if_pol_field() { + // printf("\n pol_field %s", impl_->if_pol_field ? "true":"false"); + return impl_->if_pol_field; +} + +void EFP2::set_if_pol_field(bool true_false) { + // printf("\n pol_field %s", impl_->if_pol_field ? "true":"false"); + impl_->if_pol_field = true_false; +} + +void EFP2::update_pol_field() { + + static int pol_field_counter = 0; + impl_->if_pol_field = true; + + if (pol_field_counter % rem_read(REM_EFP_POL_FIELD_UPDATE) != 0) + impl_->if_pol_field = false; + + pol_field_counter++; +} + +double EFP2::get_excited_state_energy_correction(double *w, size_t n_elem, double Ecis) +{ + double energy = 0.0; + + size_t size = n_elem * sizeof(double); + impl_->density_matrix = (double *)realloc(impl_->density_matrix, size); + memcpy(impl_->density_matrix, w, size); + + // compute elec and pol integral pairwise contributions before updating the induced dipoles + if (rem_read(REM_EFP_PAIRWISE) && rem_read(REM_EFP_ORDER) > 0) + compute_integral_pairwise_energy(Ecis, 1); + + // do not bother about polarization correction for efp_order = 1 or if no polarization + if (rem_read(REM_EFP_ORDER) > 1 && rem_read(REM_EFP_POL) != 0 && rem_read(REM_EFP_QM_POL) != 0) { + check_fail(compute_electron_density_field(impl_->efp, w)); + check_fail(efp_get_wavefunction_dependent_energy_correction(impl_->efp, &energy)); + } + + // print pairwise energies if requested + if (rem_read(REM_EFP_PAIRWISE) && rem_read(REM_EFP_ORDER) > 0) { + print_pairwise_energy(1); + } + + return (energy); +} + +/* +#include +#include +#include +#include +#include +#include +using libqints::qchem::aobasis; + +void EFP2::update_wf_qints(double *h, INTEGER code) +{ + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0) + return; + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; + + // Get sizes of all objects and initialize + size_t nbsf = aobasis.b1.get_nbsf(); + size_t n_mult = 0, n_frag = 0, n_atoms = 0, n_id = 0; + check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); + for (size_t i = 0; i < n_frag; i++) + { + size_t nat; + check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + n_atoms += nat; + } + arma::vec mono; // monopole (used when damping is required) + arma::vec mono_screen; // damping parameters for all monopole + arma::mat mono_coord; // Cartesian coordinate of all monopole + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + mono.set_size(n_mult); + mono_screen.set_size(n_mult); + mono_coord.set_size(3, n_mult); + } + + // Read and compute atoms + arma::mat vmul_atm(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_atoms); + double *ai_screen_ptr = NULL; + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) ai_screen_ptr = mono_screen.memptr(); + arma::vec mom(n_atoms); + for (size_t i = 0, iatom = 0; i < n_frag; i++) + { + size_t nat, nfragmult; + check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + check_fail(efp_get_frag_multipole_count(impl_->efp, i, &nfragmult)); + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + check_fail(efp_get_ai_screen(impl_->efp, i, ai_screen_ptr)); + ai_screen_ptr += nfragmult; + } + struct efp_atom *atoms = new struct efp_atom[nat]; + check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); + for (size_t j = 0; j < nat; j++, iatom++) + { + vfm[iatom].k = 0; + vfm[iatom].x = atoms[j].x; + vfm[iatom].y = atoms[j].y; + vfm[iatom].z = atoms[j].z; + mom(iatom) = atoms[j].znuc; + } + delete[] atoms; + } + ai_screen_ptr = NULL; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_atm.memptr(), vmul_atm.n_elem); + libaview::array_view av_mom(mom.memptr(), mom.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + // Read and compute induced dipoles + arma::mat vmul_id(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_id); + double *xyz_id = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); + double *id = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_values(impl_->efp, id)); + double *idt = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); + arma::vec mom(n_id * 4); + for (size_t i = 0, ifm = 0, imom = 0; i < n_id; i++, ifm++) + { + vfm[ifm].k = 1; + vfm[ifm].x = xyz_id[3 * i + 0]; + vfm[ifm].y = xyz_id[3 * i + 1]; + vfm[ifm].z = xyz_id[3 * i + 2]; + mom(imom++) = 0.0; // Zero charges + for (size_t j = 0, jj = i * 3; j < 3; j++, imom++, jj++) + mom(imom) = (id[jj] + idt[jj]) * 0.5; + } + delete[] id; + delete[] idt; + delete[] xyz_id; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_id.memptr(), vmul_id.n_elem); + libaview::array_view av_mom(mom.memptr(), mom.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + // Read and compute multipoles + arma::mat vmul_mult(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_mult); + double *xyz_mult = new double[n_mult * 3]; + check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); + double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; + check_fail(efp_get_multipole_values(impl_->efp, mult)); + arma::vec mom_mult(n_mult * 20); + for (size_t i = 0, imom = 0, ifm = 0; i < n_mult; i++, ifm++) + { + vfm[ifm].k = 3; + vfm[ifm].x = xyz_mult[3 * i + 0]; + vfm[ifm].y = xyz_mult[3 * i + 1]; + vfm[ifm].z = xyz_mult[3 * i + 2]; + double *c_mult = mult + i * 20; + size_t jj = 0; + for (size_t j = 0; j < 4; j++, jj++, imom++) // monopole and dipole + mom_mult(imom) = c_mult[jj]; + // quadrupole (different ordering in qints) + mom_mult(imom++) = c_mult[4]; // xx + mom_mult(imom++) = c_mult[7]; // xy + mom_mult(imom++) = c_mult[8]; // xz + mom_mult(imom++) = c_mult[5]; // yy + mom_mult(imom++) = c_mult[9]; // yz + mom_mult(imom++) = c_mult[6]; // zz + // octupole (different ordering in qints) + mom_mult(imom++) = c_mult[10]; // xxx + mom_mult(imom++) = c_mult[13]; // xxy + mom_mult(imom++) = c_mult[14]; // xxz + mom_mult(imom++) = c_mult[15]; // xyy + mom_mult(imom++) = c_mult[19]; // xyz + mom_mult(imom++) = c_mult[17]; // xzz + mom_mult(imom++) = c_mult[11]; // yyy + mom_mult(imom++) = c_mult[16]; // yyz + mom_mult(imom++) = c_mult[18]; // yzz + mom_mult(imom++) = c_mult[12]; // zzz + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + mono(i) = mult[i * 20]; + mono_coord(0, i) = vfm[ifm].x; + mono_coord(1, i) = vfm[ifm].y; + mono_coord(2, i) = vfm[ifm].z; + } + } + delete[] mult; + delete[] xyz_mult; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_mult.memptr(), vmul_mult.n_elem); + libaview::array_view av_mom(mom_mult.memptr(), mom_mult.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + + // Call vmul + arma::mat vmul = vmul_atm + vmul_id + vmul_mult; + libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); + threading_policy::pop(); + + // Pack + INTEGER NB2 = rem_read(REM_NB2); + ShlPrs S2(code); + INTEGER NB2car = S2.getNB2car(); + arma::vec pkd_vmul(NB2car, arma::fill::zeros); + ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + arma::vec Z(NB2car, arma::fill::zeros); + double *xyz_ptr = mono_coord.memptr(); + for (size_t j1 = 0; j1 < mono_screen.n_elem; j1++, xyz_ptr += 3) { + double damp = mono_screen(j1); + if (damp > 1.0e-6) { + MakeFld(Z.memptr(), xyz_ptr, 0, S2.code(), S2, damp); + for (int i = 0; i < NB2; i++) { + pkd_vmul(i) += Z(i) * mono(j1); + } + } + } + xyz_ptr = NULL; + } + + VRadd(h , h, pkd_vmul.memptr(), NB2); +} +*/ + +#include +#include +#include +#include +#include +#include +using libqints::qchem::aobasis; + +/* +void EFP2::update_mult_qints(double *h, INTEGER code) +{ + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; + + qtime_t Timer = QTimerOn(); + double TimeForMultInt[3]; + + // Get sizes of all objects and initialize + size_t nbsf = aobasis.b1.get_nbsf(); + size_t n_mult = 0, n_frag = 0; + check_fail(efp_get_multipole_count(impl_->efp, &n_mult)); + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + arma::vec mono; // monopole (used when damping is required) + arma::vec mono_screen; // damping parameters for all monopole + arma::mat mono_coord; // Cartesian coordinate of all monopole + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + mono.set_size(n_mult); + mono_screen.set_size(n_mult); + mono_coord.set_size(3, n_mult); + } + + // // Read and compute atoms + // arma::mat vmul_atm(nbsf, nbsf, arma::fill::zeros); + // { + // std::vector vfm(n_mult); + // double *ai_screen_ptr = NULL; + // if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) ai_screen_ptr = mono_screen.memptr(); + // arma::vec mom(n_atoms); + // for (size_t i = 0, iatom = 0; i < n_frag; i++) + // { + // size_t nat, nfragmult; + // check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + // check_fail(efp_get_frag_multipole_count(impl_->efp, i, &nfragmult)); + // if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + // { + // check_fail(efp_get_ai_screen(impl_->efp, i, ai_screen_ptr)); + // ai_screen_ptr += nfragmult; + // } + // struct efp_atom *atoms = new struct efp_atom[nat]; + // check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); + // for (size_t j = 0; j < nat; j++, iatom++) + // { + // vfm[iatom].k = 0; + // vfm[iatom].x = atoms[j].x; + // vfm[iatom].y = atoms[j].y; + // vfm[iatom].z = atoms[j].z; + // mom(iatom) = atoms[j].znuc; + // } + // delete[] atoms; + // } + // ai_screen_ptr = NULL; + // libqints::basis_1e1c_multipole bm(vfm); + // vfm = std::vector(); + // libaview::array_view av_vmul(vmul_atm.memptr(), vmul_atm.n_elem); + // libaview::array_view av_mom(mom.memptr(), mom.n_elem); + // libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + // } + + + // Read and compute multipoles + arma::mat vmul_mult(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_mult); + double *xyz_mult = new double[n_mult * 3]; + check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult)); + double *mult = new double[n_mult * (1 + 3 + 6 + 10)]; + check_fail(efp_get_multipole_values(impl_->efp, mult)); // monopole and nuclear charges are summed up + arma::vec mom_mult(n_mult * 20); + for (size_t i = 0, imom = 0, ifm = 0; i < n_mult; i++, ifm++) + { + vfm[ifm].k = 3; + vfm[ifm].x = xyz_mult[3 * i + 0]; + vfm[ifm].y = xyz_mult[3 * i + 1]; + vfm[ifm].z = xyz_mult[3 * i + 2]; + double *c_mult = mult + i * 20; + size_t jj = 0; + for (size_t j = 0; j < 4; j++, jj++, imom++) // monopole and dipole + mom_mult(imom) = c_mult[jj]; + // quadrupole (different ordering in qints) + mom_mult(imom++) = c_mult[4]; // xx + mom_mult(imom++) = c_mult[7]; // xy + mom_mult(imom++) = c_mult[8]; // xz + mom_mult(imom++) = c_mult[5]; // yy + mom_mult(imom++) = c_mult[9]; // yz + mom_mult(imom++) = c_mult[6]; // zz + // octupole (different ordering in qints) + mom_mult(imom++) = c_mult[10]; // xxx + mom_mult(imom++) = c_mult[13]; // xxy + mom_mult(imom++) = c_mult[14]; // xxz + mom_mult(imom++) = c_mult[15]; // xyy + mom_mult(imom++) = c_mult[19]; // xyz + mom_mult(imom++) = c_mult[17]; // xzz + mom_mult(imom++) = c_mult[11]; // yyy + mom_mult(imom++) = c_mult[16]; // yyz + mom_mult(imom++) = c_mult[18]; // yzz + mom_mult(imom++) = c_mult[12]; // zzz + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + mono_coord(0, i) = vfm[ifm].x; + mono_coord(1, i) = vfm[ifm].y; + mono_coord(2, i) = vfm[ifm].z; + } + } + delete[] mult; + delete[] xyz_mult; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_mult.memptr(), vmul_mult.n_elem); + libaview::array_view av_mom(mom_mult.memptr(), mom_mult.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + + // Call vmul + arma::mat vmul = vmul_mult; + libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); + threading_policy::pop(); + + // Pack + INTEGER NB2 = rem_read(REM_NB2); + ShlPrs S2(code); + INTEGER NB2car = S2.getNB2car(); + arma::vec pkd_vmul(NB2car, arma::fill::zeros); + ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + check_fail(efp_get_mono_values(impl_->efp, mono.memptr())); + check_fail(efp_get_all_ai_screen(impl_->efp, mono_screen.memptr())); + arma::vec Z(NB2car, arma::fill::zeros); + double *xyz_ptr = mono_coord.memptr(); + for (size_t j1 = 0; j1 < mono_screen.n_elem; j1++, xyz_ptr += 3) { + double damp = mono_screen(j1); + if (damp > 1.0e-6 && damp < 10.0) { + MakeFld(Z.memptr(), xyz_ptr, 0, S2.code(), S2, damp); + for (int i = 0; i < NB2; i++) { + pkd_vmul(i) += Z(i) * mono(j1); + } + } + } + xyz_ptr = NULL; + } + + VRadd(h , h, pkd_vmul.memptr(), NB2); + + QTimerOff(TimeForMultInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP multipole integrals with libqints: %.1f s (CPU) %.1f s (wall)\n",TimeForMultInt[0],TimeForMultInt[2]); +} +*/ + +void EFP2::update_mult_qints(double *h, INTEGER code) +{ + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; + + qtime_t Timer = QTimerOn(); + double TimeForMultInt[3]; + + // Get sizes of all objects and initialize + size_t nbsf = aobasis.b1.get_nbsf(); + size_t n_ho_mult = 0, n_mm_mult = 0; + check_fail(efp_get_ho_multipole_count(impl_->efp, &n_ho_mult)); + check_fail(efp_get_mm_multipole_count(impl_->efp, &n_mm_mult)); + + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP is going to compute %zu high-order multipole integrals and %zu charge integrals with libqints\n", + n_ho_mult, n_mm_mult); + + arma::vec mono; // monopole (used when damping is required) + arma::vec mono_screen; // damping parameters for all monopole + arma::mat mono_coord; // Cartesian coordinate of all monopole + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0 && n_ho_mult > 0) + { + mono.set_size(n_ho_mult); + mono_screen.set_size(n_ho_mult); + mono_coord.set_size(3, n_ho_mult); + } + + // Read and compute higher_order multipoles + arma::mat vmul_mult(nbsf, nbsf, arma::fill::zeros); + do { + if (n_ho_mult == 0) break; + + qtime_t TimerMult = QTimerOn(); + double TimeForMult[3]; + + std::vector vfm(n_ho_mult); + double *xyz_mult = new double[n_ho_mult * 3]; + check_fail(efp_get_ho_multipole_coordinates(impl_->efp, xyz_mult)); + double *mult = new double[n_ho_mult * (1 + 3 + 6 + 10)]; + check_fail(efp_get_ho_multipole_values(impl_->efp, mult)); // monopole and nuclear charges are summed up + arma::vec mom_mult(n_ho_mult * 20); + for (size_t i = 0, imom = 0, ifm = 0; i < n_ho_mult; i++, ifm++) + { + vfm[ifm].k = 3; + vfm[ifm].x = xyz_mult[3 * i + 0]; + vfm[ifm].y = xyz_mult[3 * i + 1]; + vfm[ifm].z = xyz_mult[3 * i + 2]; + double *c_mult = mult + i * 20; + size_t jj = 0; + for (size_t j = 0; j < 4; j++, jj++, imom++) // monopole and dipole + mom_mult(imom) = c_mult[jj]; + // quadrupole (different ordering in qints) + mom_mult(imom++) = c_mult[4]; // xx + mom_mult(imom++) = c_mult[7]; // xy + mom_mult(imom++) = c_mult[8]; // xz + mom_mult(imom++) = c_mult[5]; // yy + mom_mult(imom++) = c_mult[9]; // yz + mom_mult(imom++) = c_mult[6]; // zz + // octupole (different ordering in qints) + mom_mult(imom++) = c_mult[10]; // xxx + mom_mult(imom++) = c_mult[13]; // xxy + mom_mult(imom++) = c_mult[14]; // xxz + mom_mult(imom++) = c_mult[15]; // xyy + mom_mult(imom++) = c_mult[19]; // xyz + mom_mult(imom++) = c_mult[17]; // xzz + mom_mult(imom++) = c_mult[11]; // yyy + mom_mult(imom++) = c_mult[16]; // yyz + mom_mult(imom++) = c_mult[18]; // yzz + mom_mult(imom++) = c_mult[12]; // zzz + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + mono_coord(0, i) = vfm[ifm].x; + mono_coord(1, i) = vfm[ifm].y; + mono_coord(2, i) = vfm[ifm].z; + } + } + delete[] mult; + delete[] xyz_mult; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_mult.memptr(), vmul_mult.n_elem); + libaview::array_view av_mom(mom_mult.memptr(), mom_mult.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + + QTimerOff(TimeForMult,TimerMult); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP multipole integrals with libqints: %.1f s (CPU) %.1f s (wall)\n",TimeForMult[0],TimeForMult[2]); + + } while (0); + + + // Read and compute simple moonopoles + arma::mat vmul_mm(nbsf, nbsf, arma::fill::zeros); + do { + if (n_mm_mult == 0) break; + + qtime_t TimerMM = QTimerOn(); + double TimeForMM[3]; + + std::vector vfm(n_mm_mult); + + double *xyz_mult = new double[n_mm_mult * 3]; + check_fail(efp_get_mm_multipole_coordinates(impl_->efp, xyz_mult)); + double *mult = new double[n_mm_mult]; + check_fail(efp_get_mm_multipole_values(impl_->efp, mult)); // monopole and nuclear charges are summed up + arma::vec mom_mult(n_mm_mult); + + for (size_t i = 0; i < n_mm_mult; i++) + { + vfm[i].k = 0; + vfm[i].x = xyz_mult[3 * i + 0]; + vfm[i].y = xyz_mult[3 * i + 1]; + vfm[i].z = xyz_mult[3 * i + 2]; + mom_mult(i) = mult[i]; + } + + delete[] mult; + delete[] xyz_mult; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_mm.memptr(), vmul_mm.n_elem); + libaview::array_view av_mom(mom_mult.memptr(), mom_mult.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + + QTimerOff(TimeForMM,TimerMM); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP charge integrals with libqints: %.1f s (CPU) %.1f s (wall)\n",TimeForMM[0],TimeForMM[2]); + + } while (0); + + // Call vmul + arma::mat vmul = vmul_mult + vmul_mm; + libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); + threading_policy::pop(); + + qtime_t TimerDamp = QTimerOn(); + double TimeForDamp[3]; + + // Pack + INTEGER NB2 = rem_read(REM_NB2); + ShlPrs S2(code); + INTEGER NB2car = S2.getNB2car(); + arma::vec pkd_vmul(NB2car, arma::fill::zeros); + ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); + + if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) + { + check_fail(efp_get_ho_mono_values(impl_->efp, mono.memptr())); + check_fail(efp_get_ho_ai_screen(impl_->efp, mono_screen.memptr())); + arma::vec Z(NB2car, arma::fill::zeros); + double *xyz_ptr = mono_coord.memptr(); + for (size_t j1 = 0; j1 < mono_screen.n_elem; j1++, xyz_ptr += 3) { + double damp = mono_screen(j1); + if (damp > 1.0e-6 && damp < 10.0) { + MakeFld(Z.memptr(), xyz_ptr, 0, S2.code(), S2, damp); + for (int i = 0; i < NB2; i++) { + pkd_vmul(i) += Z(i) * mono(j1); + } + } + } + xyz_ptr = NULL; + } + + VRadd(h , h, pkd_vmul.memptr(), NB2); + + QTimerOff(TimeForDamp,TimerDamp); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP charge damping integrals with MakeFld: %.1f s (CPU) %.1f s (wall)\n",TimeForDamp[0],TimeForDamp[2]); + + QTimerOff(TimeForMultInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" Total EFP electrostatic integrals: %.1f s (CPU) %.1f s (wall)\n",TimeForMultInt[0],TimeForMultInt[2]); +} + +void EFP2::update_mm_qints(double *h, INTEGER code) +{ + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; + + qtime_t Timer = QTimerOn(); + double TimeForMMInt[3]; + + // Get sizes of all objects and initialize + size_t nbsf = aobasis.b1.get_nbsf(); + + size_t n_frag = 0; + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + size_t n_atom = 0; + for (size_t i = 0; i < n_frag; i++) { + // skip interactions with QM fragment + if (rem_read(REM_EFP_QM_FRAGMENT) == i) continue; + size_t nat; + check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + n_atom += nat; + } + + // Read and compute atoms + arma::mat vmul_atm(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_atom); + arma::vec mom(n_atom); + for (size_t i = 0, iatom = 0; i < n_frag; i++) + { + // skip interactions with QM fragment + if (rem_read(REM_EFP_QM_FRAGMENT) == i) continue; + size_t nat; + check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat)); + struct efp_atom *atoms = new struct efp_atom[nat]; + check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms)); + for (size_t j = 0; j < nat; j++, iatom++) + { + vfm[iatom].k = 0; + vfm[iatom].x = atoms[j].x; + vfm[iatom].y = atoms[j].y; + vfm[iatom].z = atoms[j].z; + mom(iatom) = atoms[j].mm_charge; + } + delete[] atoms; + } + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_atm.memptr(), vmul_atm.n_elem); + libaview::array_view av_mom(mom.memptr(), mom.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + + // Call vmul + arma::mat vmul = vmul_atm; + libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); + threading_policy::pop(); + + // Pack + INTEGER NB2 = rem_read(REM_NB2); + ShlPrs S2(code); + INTEGER NB2car = S2.getNB2car(); + arma::vec pkd_vmul(NB2car, arma::fill::zeros); + ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); + + VRadd(h , h, pkd_vmul.memptr(), NB2); + + QTimerOff(TimeForMMInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP MM integrals with libqints: %.1f s (CPU) %.1f s (wall)\n",TimeForMMInt[0],TimeForMMInt[2]); +} + +void EFP2::update_mult_ints(double *h, INTEGER code) +{ + impl_->code = code; // save code value for future use + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_ORDER) != 2) + return; + // mechanical embedding + if (rem_read(REM_EFP_QMMM) == 1) + return; + // electrostatic embedding - might continue + bool do_qmmm = rem_read(REM_EFP_QMMM) == 2 || rem_read(REM_EFP_QMMM) == 3; + if (rem_read(REM_EFP_QM_ELEC) == 0 && !do_qmmm) + return; + + INTEGER NB2 = rem_read(REM_NB2); + + +threading_policy::enable_omp_only(); +libqints::dev_omp dev; +dev.init(1024); +threading_policy::pop(); +// if (( rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) + if ( dev.nthreads > 1 ) // always use libqints in parallel jobs + { + if (do_qmmm) + update_mm_qints(h, code); + else + update_mult_qints(h, code); + return; + } + + qtime_t Timer = QTimerOn(); + double TimeForMultInt[3]; + + //printf("\n Compute EFP multipole integrals with MakeFld\n"); + ShlPrs S2(code); + double *V, *Z0, *Z; + INTEGER K0, Kmax; + INTEGER NB2car = S2.getNB2car(); + + size_t n_frag; + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + // electrostatic QM/MM embedding + if (do_qmmm) { + + V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + + // storage for rank=0 (charge) integrals + K0 = LFuncC(0, 0); + Z0 = QAllocDouble(K0 * NB2car); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + + // skip interactions with QM fragment + if (rem_read(REM_EFP_QM_FRAGMENT) == fr_i) continue; + + size_t n_atom; + check_fail(efp_get_frag_atom_count(impl_->efp, fr_i, &n_atom)); + + struct efp_atom *atoms = new struct efp_atom[n_atom]; + check_fail(efp_get_frag_atoms(impl_->efp, fr_i, n_atom, atoms)); + + for (size_t j = 0; j < n_atom; j++) { + double xyz[3] = {atoms[j].x, atoms[j].y, atoms[j].z}; + double qi = atoms[j].mm_charge; + + // no screening + MakeFld(Z0, xyz, 0, S2.code(), S2, 0); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] -= Z0[i] * qi; + } + } + delete[] atoms; + } + VRadd(h, h, V, NB2); + QFree(Z0); + QFree(V); + } + + // normal EFP multipole integrals + else { + + // work with multipoles - normal EFP stuff + //find quadrupoles indices in Z array + int nxx, nyy, nzz, nxy, nxz, nyz; + KonL2K(&nxx, 2, 0, 0); + KonL2K(&nyy, 0, 2, 0); + KonL2K(&nzz, 0, 0, 2); + KonL2K(&nxy, 1, 1, 0); + KonL2K(&nxz, 1, 0, 1); + KonL2K(&nyz, 0, 1, 1); + nxx--; + nyy--; + nzz--; + nxy--; + nxz--; + nyz--; + + //find ocupole indices in Z array + int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; + KonL2K(&nxxx, 3, 0, 0); + KonL2K(&nyyy, 0, 3, 0); + KonL2K(&nzzz, 0, 0, 3); + KonL2K(&nxxy, 2, 1, 0); + KonL2K(&nxxz, 2, 0, 1); + KonL2K(&nxyy, 1, 2, 0); + KonL2K(&nyyz, 0, 2, 1); + KonL2K(&nxzz, 1, 0, 2); + KonL2K(&nyzz, 0, 1, 2); + KonL2K(&nxyz, 1, 1, 1); + nxxx--; + nyyy--; + nzzz--; + nxxy--; + nxxz--; + nxyy--; + nyyz--; + nxzz--; + nyzz--; + nxyz--; + + V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + + // assuming octopoles are the highest rank + Kmax = LFuncC(0, 3); + Z = QAllocDouble(Kmax * NB2car); + + // storage for rank=0 (charge) integrals + K0 = LFuncC(0, 0); + Z0 = QAllocDouble(K0 * NB2car); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + + size_t n_pt; + check_fail(efp_get_frag_multipole_count(impl_->efp, fr_i, &n_pt)); + + // compute integrals based on the highest rank of multipoles in fragment: + // 0 - charge, 1 - dipole, 2 - quad, 3 - oct + int rank; + check_fail(efp_get_frag_rank(impl_->efp, fr_i, &rank)); + if (rank < 0) continue; + if (rank > 3) QCrash("EFP fragment with multipoles higher than octopoles detected! Exit."); + + + for (size_t j = 0; j < n_pt; j++) { + + struct efp_mult_pt *pt; + pt = (struct efp_mult_pt *) malloc(sizeof(struct efp_mult_pt)); + check_fail(efp_get_frag_mult_pt(impl_->efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + + double qi; + qi = pt->znuc + pt->monopole; + + //printf(" Point %d on fragment %d\n", j, fr_i); + //print_efp_mult_pt(pt); + + // all multipoles - no screening + MakeFld(Z, xyz, rank, S2.code(), S2, 0); + + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] -= Z[i] * qi; + + //dipole + if (rank > 0) + V[i] -= Z[i + 1 * NB2car] * pt->dipole[0] + + Z[i + 2 * NB2car] * pt->dipole[1] + + Z[i + 3 * NB2car] * pt->dipole[2]; + //quadrupole + if (rank > 1) + V[i] -= (Z[i + nxx * NB2car] * pt->quadrupole[0] + + Z[i + nyy * NB2car] * pt->quadrupole[1] + + Z[i + nzz * NB2car] * pt->quadrupole[2] + + 2 * Z[i + nxy * NB2car] * pt->quadrupole[3] + + 2 * Z[i + nxz * NB2car] * pt->quadrupole[4] + + 2 * Z[i + nyz * NB2car] * pt->quadrupole[5]) / 3.0; + //octupole + if (rank > 2) + V[i] -= (Z[i + nxxx * NB2car] * pt->octupole[0] + + Z[i + nyyy * NB2car] * pt->octupole[1] + + Z[i + nzzz * NB2car] * pt->octupole[2] + + 3 * Z[i + nxxy * NB2car] * pt->octupole[3] + + 3 * Z[i + nxxz * NB2car] * pt->octupole[4] + + 3 * Z[i + nxyy * NB2car] * pt->octupole[5] + + 3 * Z[i + nyyz * NB2car] * pt->octupole[6] + + 3 * Z[i + nxzz * NB2car] * pt->octupole[7] + + 3 * Z[i + nyzz * NB2car] * pt->octupole[8] + + 6 * Z[i + nxyz * NB2car] * pt->octupole[9]) / 15.0; + } + + // second call for integrals - taking care of screened monopoles + if (pt->if_screen) { + double screen = pt->screen0; + double q_mon = pt->monopole; + if (screen > 1.0e-6 && screen < 10.0) { + MakeFld(Z0, xyz, 0, S2.code(), S2, screen); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] += Z0[i] * q_mon; + } + } + } + + free(pt); + } + } + QFree(Z); + QFree(Z0); + VRadd(h, h, V, NB2); + QFree(V); + } + + QTimerOff(TimeForMultInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP multipole integrals with AOints: %.1f s (CPU) %.1f s (wall)\n",TimeForMultInt[0],TimeForMultInt[2]); +} + + +/* +void EFP2::update_mult_ints_OLD(double *h, INTEGER code) +{ + impl_->code = code; // save code value for future use + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2) + return; + + printf("\n Compute EFP multipole integrals \n"); + + INTEGER NB2 = rem_read(REM_NB2); + +//threading_policy::enable_omp_only(); +//libqints::dev_omp dev; +//dev.init(1024); +//threading_policy::pop(); + +//if (( rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) +//{ +// update_mult_qints(h, code); +// return; +//} + + ShlPrs S2(code); + double *V, *Z0, *Z; + INTEGER K0, Kmax; + INTEGER NB2car = S2.getNB2car(); + V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + + //find quadrupoles indices in Z array + int nxx, nyy, nzz, nxy, nxz, nyz; + KonL2K(&nxx, 2, 0, 0); + KonL2K(&nyy, 0, 2, 0); + KonL2K(&nzz, 0, 0, 2); + KonL2K(&nxy, 1, 1, 0); + KonL2K(&nxz, 1, 0, 1); + KonL2K(&nyz, 0, 1, 1); + nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; + + //find ocupole indices in Z array + int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; + KonL2K(&nxxx, 3, 0, 0); + KonL2K(&nyyy, 0, 3, 0); + KonL2K(&nzzz, 0, 0, 3); + KonL2K(&nxxy, 2, 1, 0); + KonL2K(&nxxz, 2, 0, 1); + KonL2K(&nxyy, 1, 2, 0); + KonL2K(&nyyz, 0, 2, 1); + KonL2K(&nxzz, 1, 0, 2); + KonL2K(&nyzz, 0, 1, 2); + KonL2K(&nxyz, 1, 1, 1); + nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; + nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; + + // storage for rank=0 (charge) integrals + K0 = LFuncC(0, 0); + Z0 = QAllocDouble(K0 * NB2car); + + size_t n_frag; + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + + size_t n_pt; + check_fail(efp_get_frag_multipole_count(impl_->efp, fr_i, &n_pt)); + + // compute integrals based on the highest rank of multipoles in fragment: + // 0 - charge, 1 - dipole, 2 - quad, 3 - oct + size_t rank; + check_fail(efp_get_frag_rank(impl_->efp, fr_i, &rank)); + Kmax = LFuncC(0, rank); + + Z = QAllocDouble(Kmax * NB2car); + + for (size_t j = 0; j < n_pt; j++) { + + struct efp_mult_pt *pt; + pt = (struct efp_mult_pt *)malloc(sizeof(struct efp_mult_pt)); + check_fail(efp_get_frag_mult_pt(impl_->efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + + double qi; + qi = pt->znuc + pt->monopole; + + //printf(" Point %d on fragment %d\n", j, fr_i); + //print_efp_mult_pt(pt); + + // all multipoles - no screening + MakeFld(Z, xyz, rank, S2.code(), S2, 0); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] -= Z[i] * qi; + //dipole + if (rank > 0) + V[i] -= Z[i + 1 * NB2car] * pt->dipole[0] + + Z[i + 2 * NB2car] * pt->dipole[1] + + Z[i + 3 * NB2car] * pt->dipole[2]; + //quadrupole + if (rank > 1) + V[i] -= (Z[i + nxx * NB2car] * pt->quadrupole[0] + + Z[i + nyy * NB2car] * pt->quadrupole[1] + + Z[i + nzz * NB2car] * pt->quadrupole[2] + + 2 * Z[i + nxy * NB2car] * pt->quadrupole[3] + + 2 * Z[i + nxz * NB2car] * pt->quadrupole[4] + + 2 * Z[i + nyz * NB2car] * pt->quadrupole[5]) / 3.0; + //octupole + if (rank > 2) + V[i] -= (Z[i + nxxx * NB2car] * pt->octupole[0] + + Z[i + nyyy * NB2car] * pt->octupole[1] + + Z[i + nzzz * NB2car] * pt->octupole[2] + + 3 * Z[i + nxxy * NB2car] * pt->octupole[3] + + 3 * Z[i + nxxz * NB2car] * pt->octupole[4] + + 3 * Z[i + nxyy * NB2car] * pt->octupole[5] + + 3 * Z[i + nyyz * NB2car] * pt->octupole[6] + + 3 * Z[i + nxzz * NB2car] * pt->octupole[7] + + 3 * Z[i + nyzz * NB2car] * pt->octupole[8] + + 6 * Z[i + nxyz * NB2car] * pt->octupole[9]) / 15.0; + } + + // second call for integrals - taking care of screened monopoles + if (pt->if_screen) { + + double screen = pt->screen0; + double q_mon = pt->monopole; + + MakeFld(Z0, xyz, 0, S2.code(), S2, screen); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] += Z0[i] * q_mon; + } + } + + free(pt); + } + QFree(Z); + } + + VRadd(h, h, V, NB2); + QFree(Z0); + QFree(V); +} +*/ + +#include +#include +#include +#include +#include +#include +using libqints::qchem::aobasis; + +void EFP2::update_pol_qints(double *h, INTEGER code) +{ + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads; + + qtime_t Timer = QTimerOn(); + double TimeForPolInt[3]; + + // Get sizes of all objects and initialize + size_t nbsf = aobasis.b1.get_nbsf(); + size_t n_id = 0; + check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id)); + + // Read and compute induced dipoles + arma::mat vmul_id(nbsf, nbsf, arma::fill::zeros); + { + std::vector vfm(n_id); + double *xyz_id = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id)); + double *id = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_values(impl_->efp, id)); + double *idt = new double[n_id * 3]; + check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt)); + arma::vec mom(n_id * 4); + for (size_t i = 0, ifm = 0, imom = 0; i < n_id; i++, ifm++) + { + vfm[ifm].k = 1; + vfm[ifm].x = xyz_id[3 * i + 0]; + vfm[ifm].y = xyz_id[3 * i + 1]; + vfm[ifm].z = xyz_id[3 * i + 2]; + mom(imom++) = 0.0; // Zero charges + for (size_t j = 0, jj = i * 3; j < 3; j++, imom++, jj++) + mom(imom) = (id[jj] + idt[jj]) * 0.5; + } + delete[] id; + delete[] idt; + delete[] xyz_id; + libqints::basis_1e1c_multipole bm(vfm); + vfm = std::vector(); + libaview::array_view av_vmul(vmul_id.memptr(), vmul_id.n_elem); + libaview::array_view av_mom(mom.memptr(), mom.n_elem); + libfock::vmul(aobasis.b1, bm, dev).compute(av_mom, av_vmul); + } + + // Call vmul + arma::mat vmul = vmul_id; + libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder); + threading_policy::pop(); + + // Pack + INTEGER NB2 = rem_read(REM_NB2); + ShlPrs S2(code); + INTEGER NB2car = S2.getNB2car(); + arma::vec pkd_vmul(NB2car, arma::fill::zeros); + ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0); + + VRadd(h , h, pkd_vmul.memptr(), NB2); + + QTimerOff(TimeForPolInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP polarization integrals with libqints: %.1f s (CPU) %.1f s (wall)\n",TimeForPolInt[0],TimeForPolInt[2]); +} + + +void EFP2::update_pol_ints(double *h, INTEGER code) +{ + impl_->code = code; + + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_POL) == 0 || rem_read(REM_EFP_ORDER) != 2) + return; + + // mechanical or electrostatic embedding QM/MM + bool do_qmmm = rem_read(REM_EFP_QMMM) == 1 || rem_read(REM_EFP_QMMM) == 2 || rem_read(REM_EFP_QMMM) == 3; + if (do_qmmm) + return; + + INTEGER NB2 = rem_read(REM_NB2); + + + threading_policy::enable_omp_only(); + libqints::dev_omp dev; + dev.init(1024); + threading_policy::pop(); + //if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0) + if ( dev.nthreads > 1 ) // always use libqints in parallel jobs + { + //printf("\n Computed EFP polarization integrals with libqints\n"); + update_pol_qints(h, code); + return; + } + + qtime_t Timer = QTimerOn(); + double TimeForPolInt[3]; + + //printf("\n Compute EFP polarization integrals with MakeFld\n"); + ShlPrs S2(code); + double *V, *Z; + INTEGER Kmax; + INTEGER NB2car = S2.getNB2car(); + V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + + Kmax = LFuncC(0, 1); + Z = QAllocDouble(Kmax * NB2car); + + size_t n_frag; + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + + size_t n_pt; + check_fail(efp_get_frag_induced_dipole_count(impl_->efp, fr_i, &n_pt)); + + for (size_t j = 0; j < n_pt; j++) { + + struct efp_pol_pt *pt; + pt = (struct efp_pol_pt *)malloc(sizeof(struct efp_pol_pt)); + check_fail(efp_get_frag_pol_pt(impl_->efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + + MakeFld(Z, xyz, 1, S2.code(), S2, 0); + for (int i = 0; i < NB2; i++) { + //induced dipole + V[i] -= 0.5 * (Z[i + 1 * NB2car] * (pt->indip[0] + pt->indipconj[0]) + + Z[i + 2 * NB2car] * (pt->indip[1] + pt->indipconj[1]) + + Z[i + 3 * NB2car] * (pt->indip[2] + pt->indipconj[2])); + } + + free(pt); + } + } + VRadd(h, h, V, NB2); + + QFree(V); + QFree(Z); + + QTimerOff(TimeForPolInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP polarization integrals with AOints: %.1f s (CPU) %.1f s (wall)\n",TimeForPolInt[0],TimeForPolInt[2]); +} + +void EFP2::update_qm_atoms() +{ + bool if_qmmm = rem_read(REM_EFP_QMMM) > 0; + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || (rem_read(REM_EFP_QM_ELEC) == 0 && !if_qmmm)) + return; + + double *jA, *nucChg; + INTEGER *iAtNo, NAtoms; + + get_carts(NULL, &jA, &iAtNo, &NAtoms); + nucChg = effectiveNucCharges(); + + check_fail(efp_set_point_charges(impl_->efp, NAtoms, nucChg, jA)); +} + +inline static void dgemm_wrap(char transa, char transb, INTEGER m, INTEGER n, + INTEGER k, double alpha, const double *a, INTEGER lda, const double *b, + INTEGER ldb, double beta, double *c, INTEGER ldc) +{ + dgemm(&transa, &transb, &m, &n, &k, &alpha, (double *)a, &lda, + (double *)b, &ldb, &beta, c, &ldc); +} + +// converts dipole integrals from AO basis to MO basis +// only [act * virt] block of MOs is used +static void convert_dipole_ints(int n_basis, const double *dipole_ints_ao, + double *dipole_ints_mo) +{ + // MO coefficients + // coefficients for the first MO are first n_basis doubles, and so on + double *mo_c = (double *)calloc(n_basis * n_basis, sizeof(double)); + FileMan(FM_READ, FILE_MO_COEFS, FM_DP, n_basis * n_basis, 0, + FM_BEG, mo_c); + + double *tmp1 = (double *)malloc(n_basis * n_basis * sizeof(double)); + + for (int a = 0; a < 3; a++) { + dgemm_wrap('t', 'n', n_basis, n_basis, n_basis, 1.0, mo_c, + n_basis, dipole_ints_ao, n_basis, 0.0, tmp1, n_basis); + dgemm_wrap('n', 'n', n_basis, n_basis, n_basis, 1.0, tmp1, + n_basis, mo_c, n_basis, 0.0, dipole_ints_mo, n_basis); + dipole_ints_ao += n_basis * n_basis; + dipole_ints_mo += n_basis * n_basis; + } + + free(tmp1); + free(mo_c); +} + +// gets dipole integrals in AO basis +// dipole_ints_ao[3 * n_basis * n_basis] +static void get_dipole_ints_ao(size_t n_basis, double *dipole_ints_ao) +{ + int nb2 = rem_read(REM_NB2); + double *tmp = (double *)calloc(nb2, sizeof(double)); + + FileMan_Open_Read(FILE_MULT_MATRIX); + // x + FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, nb2, FM_BEG, tmp); + // vectorized matrix -> square matrix + ScaV2M(dipole_ints_ao, tmp, TRUE, TRUE); + + // y + FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, 2 * nb2, FM_BEG, tmp); + // vectorized matrix -> square matrix + ScaV2M(dipole_ints_ao + n_basis * n_basis, tmp, TRUE, TRUE); + + // z + FileMan(FM_READ, FILE_MULT_MATRIX, FM_DP, nb2, 3 * nb2, FM_BEG, tmp); + // vectorized matrix -> square matrix + ScaV2M(dipole_ints_ao + 2 * n_basis * n_basis, tmp, TRUE, TRUE); + + FileMan(FM_CLOSE,FILE_MULT_MATRIX,0,0,0,0,0); + free(tmp); +} + +static size_t get_num_core(void) +{ + INTEGER n_core_a = 0, n_core_b = 0; + ncoree(&n_core_a, &n_core_b); + return ((size_t)n_core_a); +} + +void EFP2::setup_aiefp_dispersion(void) +{ + double *oe, *dipint_ao, *dipint_mo; + size_t n_basis, n_core, n_act, n_vir; + + if (!rem_read(REM_EFP_QM_DISP)) + return; + + n_basis = (size_t)bSetMgr.crntShlsStats(STAT_NBASIS); + n_core = get_num_core(); + n_act = (size_t)rem_read(REM_NALPHA) - n_core; + n_vir = n_basis - (n_act + n_core); + + oe = (double *)calloc(n_basis, sizeof(double)); + FileMan(FM_READ, FILE_MO_COEFS, FM_DP, n_basis, 2 * n_basis * n_basis, + FM_BEG, oe); + + dipint_ao = (double *)calloc(3 * n_basis * n_basis, sizeof(double)); + get_dipole_ints_ao(n_basis, dipint_ao); + + dipint_mo = (double *)calloc(3 * n_basis * n_basis, sizeof(double)); + convert_dipole_ints(n_basis, dipint_ao, dipint_mo); + + check_fail(efp_set_orbital_energies(impl_->efp, n_core, n_act, + n_vir, oe)); + check_fail(efp_set_dipole_integrals(impl_->efp, n_core, n_act, + n_vir, dipint_mo)); + + free(oe); + free(dipint_ao); + free(dipint_mo); +} + +void EFP2::compute(int do_grad) +{ + check_fail(efp_compute(impl_->efp, do_grad)); +} + +double EFP2::get_wf_dependent_energy(double *w, double n_elem) +{ + double energy = 0.0; + if (rem_read(REM_EFP_ORDER) == 0 || rem_read(REM_EFP_POL) == 0 || rem_read(REM_EFP_QM_POL) == 0 || rem_read(REM_EFP_FRAGMENTS_ONLY)) + return energy; + + // mechanical or electrostatic embedding + bool do_qmmm = rem_read(REM_EFP_QMMM) == 1 || rem_read(REM_EFP_QMMM) == 2 || rem_read(REM_EFP_QMMM) == 3; + if (do_qmmm) + return energy; + + size_t size = n_elem * sizeof(double); + impl_->density_matrix = (double *)realloc(impl_->density_matrix, size); + memcpy(impl_->density_matrix, w, size); + + // do not need to go further with efp order 0 or 1 + if (rem_read(REM_EFP_ORDER) < 2) + return energy; + + // compute electric field integrals on polarizability points due to density w + check_fail(compute_electron_density_field(impl_->efp, w)); + + qtime_t Timer = QTimerOn(); + double TimeForWFdepEne[3]; + + // compute polarization energy self-consistent with density w + check_fail(efp_get_wavefunction_dependent_energy(impl_->efp, &energy)); + + QTimerOff(TimeForWFdepEne,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP wavefunction dependent energy: %.1f s (CPU) %.1f s (wall)\n",TimeForWFdepEne[0],TimeForWFdepEne[2]); + + impl_->wf_dep_energy_gs = energy; + + return energy; +} + +void EFP2::get_qmmm_electronic_gradient(double *w, double *grad) +{ + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QMMM) == 0) + return; + + check_fail(compute_qmmm_electronic_gradient(impl_->efp, w, grad)); +} + +double EFP2::get_total_energy() +{ + struct efp_energy energy; + + check_fail(efp_get_energy(impl_->efp, &energy)); + //print_energy(); + return energy.total; +} + +void EFP2::compute_integral_pairwise_energy(double Estate, int if_excited) +{ + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || !rem_read(REM_EFP_PAIRWISE) || rem_read(REM_EFP_ORDER) == 0) + return; + + INTEGER NB2 = rem_read(REM_NB2); + + qtime_t Timer = QTimerOn(); + double TimeForPairInt[3]; + + double *densityMatrix2; + if (impl_->density_matrix != NULL) + densityMatrix2 = impl_->density_matrix; + else + printf("density matrix is empty"); + + if (if_excited == 0) { // ground state + impl_->Escf = Estate; + impl_->state_energy = Estate; + } + else // excited state + impl_->state_energy = impl_->Escf + Estate; + + size_t n_frag; + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + + struct efp_energy *pair_energies; // = new struct efp_energy[n_frag]; + pair_energies = (struct efp_energy *)malloc(n_frag * sizeof(struct efp_energy)); + check_fail(efp_get_pairwise_energy(impl_->efp, pair_energies)); + + // energy of QM-EFP integrals + double Eint = 0.0; + + // INTEGER code = impl_->user_data.code; + INTEGER code = impl_->code; + ShlPrs S2(code); + double *V, *Z, *Z0; + INTEGER K0, Kmax; + INTEGER NB2car = S2.getNB2car(); + V = QAllocDouble(NB2car > NB2 ? NB2car : NB2); + + // charges + K0 = LFuncC(0, 0); + Z0 = QAllocDouble(K0 * NB2car); + + //find quadrupoles indices in Z array + int nxx, nyy, nzz, nxy, nxz, nyz; + KonL2K(&nxx, 2, 0, 0); + KonL2K(&nyy, 0, 2, 0); + KonL2K(&nzz, 0, 0, 2); + KonL2K(&nxy, 1, 1, 0); + KonL2K(&nxz, 1, 0, 1); + KonL2K(&nyz, 0, 1, 1); + nxx--; nyy--; nzz--; nxy--; nxz--; nyz--; + + //find ocupole indices in Z array + int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz; + KonL2K(&nxxx, 3, 0, 0); + KonL2K(&nyyy, 0, 3, 0); + KonL2K(&nzzz, 0, 0, 3); + KonL2K(&nxxy, 2, 1, 0); + KonL2K(&nxxz, 2, 0, 1); + KonL2K(&nxyy, 1, 2, 0); + KonL2K(&nyyz, 0, 2, 1); + KonL2K(&nxzz, 1, 0, 2); + KonL2K(&nyzz, 0, 1, 2); + KonL2K(&nxyz, 1, 1, 1); + nxxx--;nyyy--;nzzz--;nxxy--;nxxz--; + nxyy--;nyyz--;nxzz--;nyzz--;nxyz--; + + qtime_t TimerMult = QTimerOn(); + double TimeForMultInt[3]; + + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP pairwise integrals for %zu fragments will be computed \n", n_frag); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + + size_t n_pt; + check_fail(efp_get_frag_multipole_count(impl_->efp, fr_i, &n_pt)); + + if (rem_read(REM_EFP_PRINT) > 1) + printf(" EFP pairwise integrals for fragment %zu containing %zu multipole points ......\n", fr_i, n_pt); + + // compute integrals based on the highest rank of multipoles in fragment: + // 0 - charge, 1 - dipole, 2 - quad, 3 - oct + int rank; + check_fail(efp_get_frag_rank(impl_->efp, fr_i, &rank)); + Kmax = LFuncC(0, rank); + Z = QAllocDouble(Kmax * NB2car); + + for (size_t j = 0; j < n_pt; j++) { + + struct efp_mult_pt *pt; + pt = (struct efp_mult_pt *)malloc(sizeof(struct efp_mult_pt)); + check_fail(efp_get_frag_mult_pt(impl_->efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + double qi; + qi = pt->znuc + pt->monopole; + + // all multipoles - no screening + MakeFld(Z, xyz, rank, S2.code(), S2, 0); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] -= Z[i] * qi; + //dipole + if (rank > 0) + V[i] -= Z[i + 1 * NB2car] * pt->dipole[0] + + Z[i + 2 * NB2car] * pt->dipole[1] + + Z[i + 3 * NB2car] * pt->dipole[2]; + //quadrupole + if (rank > 1) + V[i] -= (Z[i + nxx * NB2car] * pt->quadrupole[0] + + Z[i + nyy * NB2car] * pt->quadrupole[1] + + Z[i + nzz * NB2car] * pt->quadrupole[2] + + 2 * Z[i + nxy * NB2car] * pt->quadrupole[3] + + 2 * Z[i + nxz * NB2car] * pt->quadrupole[4] + + 2 * Z[i + nyz * NB2car] * pt->quadrupole[5]) / 3.0; + //octupole + if (rank > 2) + V[i] -= (Z[i + nxxx * NB2car] * pt->octupole[0] + + Z[i + nyyy * NB2car] * pt->octupole[1] + + Z[i + nzzz * NB2car] * pt->octupole[2] + + 3 * Z[i + nxxy * NB2car] * pt->octupole[3] + + 3 * Z[i + nxxz * NB2car] * pt->octupole[4] + + 3 * Z[i + nxyy * NB2car] * pt->octupole[5] + + 3 * Z[i + nyyz * NB2car] * pt->octupole[6] + + 3 * Z[i + nxzz * NB2car] * pt->octupole[7] + + 3 * Z[i + nyzz * NB2car] * pt->octupole[8] + + 6 * Z[i + nxyz * NB2car] * pt->octupole[9]) / 15.0; + } + + // second call for integrals - taking care of screened monopoles + if (pt->if_screen) { + + double screen = pt->screen0; + double q_mon = pt->monopole; + if (screen > 1.0e-6 && screen < 10.0) { + MakeFld(Z0, xyz, 0, S2.code(), S2, screen); + for (int i = 0; i < NB2; i++) { + // charge-monopole + V[i] += Z0[i] * q_mon; + } + } + } + } + QFree(Z); + + /* + printf("\n V ints \n"); + for (int k= 0; k NB2 ? NB2car : NB2)); + VMtrace(&ene_tmp, densityMatrix2, V, TRUE); + // printf("elec pair_energy %lf\n",ene_tmp); + + // efp_order = 1: is a purely electrostatic component + // efp_order = 2: includes electrostatics and solute polarization + // maybe need to store these pair_energies in different locations... + pair_energies[fr_i].ai_electrostatic = ene_tmp; + Eint += ene_tmp; + } + QFree(Z0); + + QTimerOff(TimeForMultInt,TimerMult); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP multipole pairwise integrals: %.1f s (CPU) %.1f s (wall)\n",TimeForMultInt[0],TimeForMultInt[2]); + + qtime_t TimerPol = QTimerOn(); + double TimeForPolInt[3]; + + // only do polarization integrals for efp_order = 2 + if (rem_read(REM_EFP_ORDER) == 2) { + + Kmax = LFuncC(0, 1); + Z = QAllocDouble(Kmax * NB2car); + + for (size_t fr_i = 0; fr_i < n_frag; fr_i++) { + VRload(V, NB2car > NB2 ? NB2car : NB2, 0.0); + size_t n_pt; + check_fail(efp_get_frag_induced_dipole_count(impl_->efp, fr_i, &n_pt)); + + for (size_t j = 0; j < n_pt; j++) { + + struct efp_pol_pt *pt; + pt = (struct efp_pol_pt *)malloc(sizeof(struct efp_pol_pt)); + check_fail(efp_get_frag_pol_pt(impl_->efp, fr_i, j, pt)); + + double xyz[3] = {pt->x, pt->y, pt->z}; + + MakeFld(Z, xyz, 1, S2.code(), S2, 0); + + // use ground state induced dipoles in integral calculations + for (int i = 0; i < NB2; i++) { + V[i] -= 0.5 * (Z[i + 1 * NB2car] * (pt->indip_gs[0] + pt->indipconj_gs[0]) + + Z[i + 2 * NB2car] * (pt->indip_gs[1] + pt->indipconj_gs[1]) + + Z[i + 3 * NB2car] * (pt->indip_gs[2] + pt->indipconj_gs[2])); + } + + free(pt); + } + + double ene_tmp = 0.0; + VMtrace(&ene_tmp, densityMatrix2, V, TRUE); + // printf("pol pair energy %lf\n", ene_tmp); + pair_energies[fr_i].ai_polarization = ene_tmp; + Eint += ene_tmp; + } + QFree(Z); + } + QFree(V); + + QTimerOff(TimeForPolInt,TimerPol); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" EFP polarization pairwise integrals: %.1f s (CPU) %.1f s (wall)\n",TimeForPolInt[0],TimeForPolInt[2]); + + check_fail(efp_set_pairwise_energy(impl_->efp, pair_energies)); + delete[] pair_energies; + + impl_->integral_ene = Eint; + + QTimerOff(TimeForPairInt,Timer); + if (rem_read(REM_EFP_PRINT) > 0) + printf(" Total EFP pairwise integrals: %.1f s (CPU) %.1f s (wall)\n",TimeForPairInt[0],TimeForPairInt[2]); + +} + +void EFP2::print_energy() +{ + struct efp_energy energy; + check_fail(efp_get_energy(impl_->efp, &energy)); + + printf("\n\n EFP ENERGY COMPONENTS (ATOMIC UNITS)\n\n"); + printf("%35s %16.10lf\n", "ELECTROSTATIC ENERGY", energy.electrostatic); + printf("%35s %16.10lf\n", "POLARIZATION ENERGY", energy.polarization); + printf("%35s %16.10lf\n", "DISPERSION ENERGY", energy.dispersion); + printf("%35s %16.10lf\n", "EXCHANGE-REPULSION ENERGY", + energy.exchange_repulsion); + printf("%35s %16.10lf\n", "OVERLAP-BASED CHARGE PENETRATION", + energy.charge_penetration); + printf("%35s %16.10lf\n", "MM COULOMB ENERGY", energy.qq); + printf("%35s %16.10lf\n", "MM LJ ENERGY", energy.lj); + printf("\n"); + + if (!rem_read(REM_EFP_FRAGMENTS_ONLY)) { + printf("%35s %16.10lf\n", "QM-NUC/EFP ELECTROSTATIC ENERGY", + energy.electrostatic_point_charges); + printf("%35s %16.10lf\n", "QM/EFP DISPERSION ENERGY", + energy.ai_dispersion); + printf("%35s %16.10lf\n", "QM/EFP EXCHANGE-REPULSION ENERGY", + 0.0); + printf("\n"); + } + + printf("%35s %16.10lf\n", "TOTAL EFP ENERGY", energy.total); + + if (!rem_read(REM_EFP_FRAGMENTS_ONLY)) { + printf("%35s %16.10lf\n", "EFP CORRECTION TO SCF ENERGY", + energy.total - energy.polarization); + } + printf("\n\n"); + + print_pairwise_energy(0); +} + +void EFP2::print_pairwise_energy(int if_excited) +{ + if (rem_read(REM_EFP_FRAGMENTS_ONLY) || !rem_read(REM_EFP_PAIRWISE) || rem_read(REM_EFP_ORDER) == 0) + return; + + // QM/MM: not implemented so far + if (rem_read(REM_EFP_QMMM) > 0) + return; + + printf("\n ------ QM---EFP PAIRWISE ENERGY ANALYSIS FOLLOWS ------------------------\n\n"); + size_t n_frags; + check_fail(efp_get_frag_count(impl_->efp, &n_frags)); + double coord[6 * n_frags]; + check_fail(efp_get_coordinates(impl_->efp, coord)); + + struct efp_energy *energies = new struct efp_energy[n_frags]; + check_fail(efp_get_pairwise_energy(impl_->efp, energies)); + + char frag_name[32]; + size_t frag_atoms; + double lattice_energy[6]; + for (size_t j=0; j<6; j++){ + lattice_energy[j]=0.0; + } + for (size_t i=0; i efp, i, sizeof(frag_name),frag_name)); + check_fail(efp_get_frag_atom_count(impl_->efp, i, &frag_atoms)); + + struct efp_atom atoms[frag_atoms]; + check_fail(efp_get_frag_atoms(impl_->efp, i, frag_atoms, atoms)); + + printf(" PAIRWISE ENERGY BETWEEN QM REGION AND FRAGMENT %zu (%s) \n", i, frag_name); + printf("fragment %s\n", frag_name); + for (size_t a = 0; a < frag_atoms; a++) { + double x = atoms[a].x / ConvFac(ANGSTROMS_TO_BOHRS); + double y = atoms[a].y / ConvFac(ANGSTROMS_TO_BOHRS); + double z = atoms[a].z / ConvFac(ANGSTROMS_TO_BOHRS); + printf(" %-16s %12.6lf %12.6lf %12.6lf\n", atoms[a].label, x, y, z); + } + printf("\n"); + + if (rem_read(REM_EFP_ORDER) == 1) { + //printf("%56s %16.10lf\n", "QM NUC/EFP ELEC ENERGY", + // energies[i].electrostatic); + printf("%56s %16.10lf\n", "ELEC ENERGY ", + energies[i].electrostatic + energies[i].ai_electrostatic); + } + if (rem_read(REM_EFP_ORDER) == 2) { + printf("%56s %16.10lf\n", "ELEC + SOLUTE POL ENERGY ", + energies[i].electrostatic + energies[i].ai_electrostatic); + if (if_excited == 0) { + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol", energies[i].polarization); + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY ", energies[i].ai_polarization); + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY TOTAL", energies[i].polarization + energies[i].ai_polarization); + energies[i].total = energies[i].electrostatic + energies[i].ai_electrostatic + + energies[i].polarization + energies[i].ai_polarization + energies[i].dispersion + + energies[i].exchange_repulsion + energies[i].charge_penetration; + printf("%56s %16.10lf\n", "PAIRWISE TOTAL ENERGY", energies[i].total); + } + else { + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol", energies[i].polarization); + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY Epol_corr", energies[i].exs_polarization); + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY ", energies[i].ai_polarization); + printf("%56s %16.10lf\n", "SOLVENT POL ENERGY TOTAL (0 ORDER)", energies[i].polarization + energies[i].ai_polarization); + energies[i].total = energies[i].electrostatic + energies[i].ai_electrostatic + + energies[i].polarization + energies[i].ai_polarization + energies[i].dispersion + + energies[i].exchange_repulsion + energies[i].charge_penetration; + printf("%56s %16.10lf\n", "PAIRWISE TOTAL ENERGY", energies[i].total); + } + + } + printf("\n ------------------------------------------------------------------------\n"); + + lattice_energy[0] = lattice_energy[0] + energies[i].electrostatic + energies[i].ai_electrostatic; + lattice_energy[1] = lattice_energy[1] + energies[i].polarization; + lattice_energy[2] = lattice_energy[2] + energies[i].exs_polarization; + lattice_energy[3] = lattice_energy[3] + energies[i].ai_polarization; + lattice_energy[5] = lattice_energy[5] + energies[i].total; + } + //free(energies); + + if (rem_read(REM_EFP_ORDER) == 1) { + printf("\n%56s %16.10lf\n", "TOTAL QM-EFP ELECTROSTATIC ENERGY", lattice_energy[0]); + } + if (rem_read(REM_EFP_ORDER) == 2) { + printf(" TOTAL QM-EFP ENERGY COMPONENTS (ATOMIC UNITS)\n"); + printf("%56s %16.10lf\n", "QM-EFP ELEC + SOLUTE POL ENERGY ", lattice_energy[0]); + if (if_excited == 0) { + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol", lattice_energy[1]); + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY ", lattice_energy[3]); + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY TOTAL", lattice_energy[1] + lattice_energy[3]); + } + else { + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol", lattice_energy[1]); + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY Epol_corr", lattice_energy[2]); + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY ", lattice_energy[3]); + printf("%56s %16.10lf\n", "QM-EFP SOLVENT POL ENERGY TOTAL (0 ORDER)", lattice_energy[1] + lattice_energy[3]); + } + printf("%56s %16.10lf\n", "QM-EFP TOTAL ENERGY", lattice_energy[5]); + } + printf("\n"); + + double Eefp; + struct efp_energy energy; + check_fail(efp_get_energy(impl_->efp, &energy)); + Eefp = energy.total; + + double Eqm = 0.0; + if (rem_read(REM_EFP_ORDER) == 1) { + Eqm = impl_->state_energy - Eefp; + printf("%56s %16.10lf\n", "NON-SEPARABLE TERM ", Eqm); + } + if (rem_read(REM_EFP_ORDER) == 2) { + Eqm = impl_->state_energy - impl_->integral_ene - Eefp; + printf("%56s %16.10lf\n", "NON-SEPARABLE TERM ", Eqm); + } + + printf("\n ------ QM---EFP PAIRWISE ENERGY ANALYSIS COMPLETED ---------------------\n\n"); +} + +/* +void EFP2::get_qm_gradient(std::vector& grad) +{ + size_t n_atoms; + + check_fail(efp_get_point_charge_count(impl_->efp, &n_atoms)); + grad.resize(3 * n_atoms); + check_fail(efp_get_point_charge_gradient(impl_->efp, &grad.front())); +} +*/ + +void EFP2::get_qmmm_nuclear_gradient(double *grad) +{ + // before asking for the gradient on QM nuclei (ptc points), add LJ contributions to them + check_fail(update_gradient_special_fragment(impl_->efp)); + + size_t n_atoms; + check_fail(efp_get_point_charge_count(impl_->efp, &n_atoms)); + + // need vector here + std::vector grad_vec; + grad_vec.resize(3*n_atoms); + check_fail(efp_get_point_charge_gradient(impl_->efp, &grad_vec.front())); + // convert from vector to double array + copy(grad_vec.begin(),grad_vec.end(),grad); +} + +void EFP2::get_gradient(std::vector& grad) +{ + size_t n_frag; + + check_fail(efp_get_frag_count(impl_->efp, &n_frag)); + grad.resize(6 * n_frag); + check_fail(efp_get_gradient(impl_->efp, &grad.front())); +} + +extern "C" void efpenergypol2(double *jPv, INTEGER *size, double *Ecis, double *energy) +{ + *energy = EFP2::instance().get_excited_state_energy_correction(jPv, *size, *Ecis); +} diff --git a/EFP2.h b/EFP2.h new file mode 100644 index 00000000..863da5bc --- /dev/null +++ b/EFP2.h @@ -0,0 +1,164 @@ +#ifndef EFP2_H_INCLUDED +#define EFP2_H_INCLUDED + +#include + +class EFP2_impl; +class InputSection; + +class EFP2 { +public: + /* Initialize EFP2 instance using user's input. */ + void init(InputSection &); + + /* Returns true if the current EFP2 instance was initialized. */ + bool initialized(); + + /* Returns if_multipole_field value. */ + bool get_if_multipole_field(); + + /* Modifies if_multipole_field that determines whether multipole integrals need to be computed + * Currently computes multipole integrals two times (it's a mystery why second time is needed) + * for each geometry */ + void update_multipole_field(bool true_false); + + /* Modifies if_multipole_field that determines whether multipole integrals need to be computed + * Currently computes multipole integrals two times (it's a mystery why second time is needed) + * for each geometry */ + //void update_multipole_field(); + + + /* Returns if_pol_field value. */ + bool get_if_pol_field(); + + /* sets if_pol_field value. */ + void set_if_pol_field(bool true_false); + + /* Modifies if_pol_field value that determines whether pol integrals need + * to be computed (true) or read from disk (false) */ + void update_pol_field(); + + /* Reorient EFP fragments according to Q-Chem's orientation of + * ab initio subsystem. */ + void reorient_geometry(); + + /* Print geometry of EFP subsystem. */ + void print_geometry(); + + /* Setup all necessary stuff for AI/EFP dispersion computation + * if enabled */ + void setup_aiefp_dispersion(); + + /* Compute all EFP and the rest of QM/EFP interactions after + * the QM SCF has converged. + * \p do_grad - specifies whether to compute the gradient. + * If \p do_grad is not zero than the gradient will also be + * computed. */ + void compute(int do_grad); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFP multipoles using libqints. + * \p h - a Hamiltonian matrix. + * \p code - Q-Chem's ShlPrs code. */ + void update_mult_qints(double *h, INTEGER code); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFP MM atoms using libqints. + * @param h - Hamiltonian matrix. + * @param code - Q-Chem's ShlPrs code. + */ + void update_mm_qints(double *h, INTEGER code); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFP multipoles and atoms using AOints. + * \p h - a Hamiltonian matrix. + * \p code - Q-Chem's ShlPrs code. */ + void update_mult_ints(double *h, INTEGER code); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFP induced dipoles using libqints. + * \p h - a Hamiltonian matrix. +* \p code - Q-Chem's ShlPrs code. */ + void update_pol_qints(double *h, INTEGER code); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFP induced dipoles using AOints. + * \p h - a Hamiltonian matrix. + * \p code - Q-Chem's ShlPrs code. */ + void update_pol_ints(double *h, INTEGER code); + + /* Update quantum mechanical Hamiltonian with the contributions + * from EFPs using libqints. + * NEED TO BE UPDATED TO MATCH NEW EFP STRUCTURE + * \p h - a Hamiltonian matrix. + * \p code - Q-Chem's ShlPrs code. */ + // void update_wf_qints(double *h, INTEGER code); + + /* Update the positions of quantum nuclei for libefp. */ + void update_qm_atoms(); + + /* Returns the wavefunction dependent energy. + * \p w - is a density matrix. + * \p n - is a total number of elements in array \p w. */ + double get_wf_dependent_energy(double *w, double n); + + /* Compute electronic-EFP MM charge gradient on QM atoms + * \p w - is a density matrix. + * \p grad - gradient + */ + void get_qmmm_electronic_gradient(double *w, double *grad); + + /* Returns the total EFP energy. */ + double get_total_energy(); + + /* Returns EFP correction to the energy of the excited state. + * \p w - is the density matrix of the excited state WF. + * \p n - is the total number of elements in array \p w. + * \p Ecis - excitation energy */ + double get_excited_state_energy_correction(double *w, size_t n, double Ecis); + + /* return gradient on QM atoms due to nuclear-MM charge & LJ terms + * \p grad - gradient array of size 3*N where N is the number of QM atoms + */ + void get_qmmm_nuclear_gradient(double *grad); + + /* Returns gradient on quantum nuclei from EFP electrostatics. + * Upon return the \p a vector will contain 3*N elements of + * gradient, where N is the number of QM atoms. + * not used now */ + //void get_qm_gradient(std::vector &a); + + /* Returns current EFP gradient. + * The vector \p a will contain 6*N gradient values for + * fragment translation and rotation. N is the total number of + * EFP fragments. */ + void get_gradient(std::vector &a); + + /* computes pairwise energies between QM region and EFP fragments. + * \p Estate - reference AI energy (HF or excitation energy) + * \p if_excited = 1/0 a switch to distinguish between the ground state (0) or excited state (1). */ + void compute_integral_pairwise_energy(double Estate, int if_excited); + + /* Print EFP energy terms to stdout. */ + void print_energy(); + + /* Print pairwise energy decomposition to stdout. + * \p if_excited = 1/0 a switch to distinguish between the ground state (0) or excited state (1). */ + void print_pairwise_energy(int if_excited); + + /* Returns a EFP2 singleton instance. */ + static EFP2& instance() { + static EFP2 instance; + return instance; + } + + +private: + EFP2(); + EFP2(const EFP2 &); + ~EFP2(); + + EFP2_impl *impl_; +}; + +#endif /* EFP2_H_INCLUDED */