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Entering Gaussian System, Link 0=g09
Input=go.com
Output=go.log
Initial command:
/ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l1.exe "/ddn/home/dlqg54/gaussiantemp/Gau-145264.inp" -scrdir="/ddn/home/dlqg54/gaussiantemp/"
Entering Link 1 = /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l1.exe PID= 145265.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
10-Dec-2021
******************************************
%chk=go.chk
%nproc=8
Will use up to 8 processors via shared memory.
%mem=16gb
----------------------------------------------------------------
#P GFINPUT #b3lyp/gen 6D pseudo=read Opt freq=(noraman, HPModes)
----------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,8=2,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,8=2,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Fri Dec 10 11:30:05 2021, MaxMem= 2147483648 cpu: 0.7
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l101.exe)
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cr -0.94967 0.23901 -0.0381
C -1.25096 2.10023 0.24113
C -0.64795 -1.62183 -0.31898
O -0.46551 -2.74684 -0.4899
O -1.43312 3.2255 0.41021
C 0.91392 0.49683 0.26777
C -2.81378 -0.01857 -0.34076
O -3.94092 -0.17572 -0.5221
O 2.0404 0.65421 0.45321
C -1.21237 -0.08231 1.82211
O -1.37316 -0.27651 2.94665
C -0.68753 0.55918 -1.89876
O -0.52734 0.75184 -3.02364
NAtoms= 13 NQM= 13 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 52 12 12 16 16 12 12 16 16 12
AtmWgt= 51.9405097 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 24.0000000 6.0000000 6.0000000 8.0000000 8.0000000 6.0000000 6.0000000 8.0000000 8.0000000 6.0000000
Atom 11 12 13
IAtWgt= 16 12 16
AtmWgt= 15.9949146 12.0000000 15.9949146
NucSpn= 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000
AtZNuc= 8.0000000 6.0000000 8.0000000
Leave Link 101 at Fri Dec 10 11:30:06 2021, MaxMem= 2147483648 cpu: 6.1
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.906 estimate D2E/DX2 !
! R2 R(1,3) 1.906 estimate D2E/DX2 !
! R3 R(1,6) 1.906 estimate D2E/DX2 !
! R4 R(1,7) 1.906 estimate D2E/DX2 !
! R5 R(1,10) 1.9059 estimate D2E/DX2 !
! R6 R(1,12) 1.9061 estimate D2E/DX2 !
! R7 R(2,5) 1.1524 estimate D2E/DX2 !
! R8 R(3,4) 1.1524 estimate D2E/DX2 !
! R9 R(6,9) 1.1524 estimate D2E/DX2 !
! R10 R(7,8) 1.1524 estimate D2E/DX2 !
! R11 R(10,11) 1.1525 estimate D2E/DX2 !
! R12 R(12,13) 1.1524 estimate D2E/DX2 !
! A1 A(2,1,6) 89.9401 estimate D2E/DX2 !
! A2 A(2,1,7) 90.0361 estimate D2E/DX2 !
! A3 A(2,1,10) 89.9915 estimate D2E/DX2 !
! A4 A(2,1,12) 90.0415 estimate D2E/DX2 !
! A5 A(3,1,6) 90.0535 estimate D2E/DX2 !
! A6 A(3,1,7) 89.9703 estimate D2E/DX2 !
! A7 A(3,1,10) 90.0605 estimate D2E/DX2 !
! A8 A(3,1,12) 89.9065 estimate D2E/DX2 !
! A9 A(6,1,10) 90.0538 estimate D2E/DX2 !
! A10 A(6,1,12) 89.9695 estimate D2E/DX2 !
! A11 A(7,1,10) 89.851 estimate D2E/DX2 !
! A12 A(7,1,12) 90.1256 estimate D2E/DX2 !
! A13 L(2,1,3,6,-1) 179.9936 estimate D2E/DX2 !
! A14 L(6,1,7,2,-1) 179.9763 estimate D2E/DX2 !
! A15 L(10,1,12,2,-1) 180.033 estimate D2E/DX2 !
! A16 L(1,2,5,9,-1) 179.9982 estimate D2E/DX2 !
! A17 L(1,3,4,13,-1) 179.946 estimate D2E/DX2 !
! A18 L(1,6,9,5,-1) 179.9217 estimate D2E/DX2 !
! A19 L(1,7,8,11,-1) 179.9073 estimate D2E/DX2 !
! A20 L(1,10,11,8,-1) 179.9037 estimate D2E/DX2 !
! A21 L(1,12,13,4,-1) 179.9425 estimate D2E/DX2 !
! A22 L(2,1,3,6,-2) 180.0519 estimate D2E/DX2 !
! A23 L(6,1,7,2,-2) 180.0951 estimate D2E/DX2 !
! A24 L(10,1,12,2,-2) 180.0233 estimate D2E/DX2 !
! A25 L(1,2,5,9,-2) 180.0146 estimate D2E/DX2 !
! A26 L(1,3,4,13,-2) 180.0094 estimate D2E/DX2 !
! A27 L(1,6,9,5,-2) 179.9839 estimate D2E/DX2 !
! A28 L(1,7,8,11,-2) 180.0657 estimate D2E/DX2 !
! A29 L(1,10,11,8,-2) 180.0207 estimate D2E/DX2 !
! A30 L(1,12,13,4,-2) 180.0914 estimate D2E/DX2 !
! D1 D(2,1,10,6) -89.9401 estimate D2E/DX2 !
! D2 D(2,1,12,6) 89.9401 estimate D2E/DX2 !
! D3 D(2,1,10,7) 90.0362 estimate D2E/DX2 !
! D4 D(2,1,12,7) -90.0362 estimate D2E/DX2 !
! D5 D(3,1,10,6) 90.0535 estimate D2E/DX2 !
! D6 D(3,1,12,6) -90.0535 estimate D2E/DX2 !
! D7 D(3,1,10,7) -89.9702 estimate D2E/DX2 !
! D8 D(3,1,12,7) 89.9701 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 60 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Dec 10 11:30:06 2021, MaxMem= 2147483648 cpu: 0.1
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 24 0 -0.949670 0.239011 -0.038100
2 6 0 -1.250959 2.100231 0.241133
3 6 0 -0.647947 -1.621831 -0.318977
4 8 0 -0.465515 -2.746837 -0.489896
5 8 0 -1.433117 3.225497 0.410208
6 6 0 0.913919 0.496833 0.267774
7 6 0 -2.813778 -0.018569 -0.340763
8 8 0 -3.940925 -0.175718 -0.522103
9 8 0 2.040401 0.654211 0.453212
10 6 0 -1.212367 -0.082305 1.822111
11 8 0 -1.373159 -0.276508 2.946646
12 6 0 -0.687535 0.559179 -1.898763
13 8 0 -0.527336 0.751835 -3.023640
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cr 0.000000
2 C 1.906013 0.000000
3 C 1.905954 3.811966 0.000000
4 O 3.058401 4.964413 1.152447 0.000000
5 O 3.058398 1.152385 4.964352 6.116798 0.000000
6 C 1.906041 2.694121 2.696746 3.605315 3.602009
7 C 1.906004 2.696353 2.694763 3.602781 3.604739
8 O 3.058409 3.605328 3.602250 4.323213 4.327420
9 O 3.058480 3.601250 3.606085 4.328532 4.321885
10 C 1.905948 2.695263 2.696843 3.605952 3.603298
11 O 3.058400 3.603279 3.605568 4.328529 4.324483
12 C 1.906119 2.696561 2.693342 3.600547 3.605064
13 O 3.058563 3.605627 3.600561 4.320230 4.327904
6 7 8 9 10
6 C 0.000000
7 C 3.812044 0.000000
8 O 4.964447 1.152406 0.000000
9 O 1.152440 4.964482 6.116885 0.000000
10 C 2.696749 2.691951 3.598484 3.605113 0.000000
11 O 3.606264 3.598468 4.316920 4.328492 1.152453
12 C 2.694888 2.698531 3.608298 3.603117 3.812066
13 O 3.602173 3.608209 4.332509 4.323344 4.964510
11 12 13
11 O 0.000000
12 C 4.964518 0.000000
13 O 6.116962 1.152445 0.000000
Stoichiometry C6CrO6
Framework group C1[X(C6CrO6)]
Deg. of freedom 33
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 24 0 -0.000319 -0.000016 -0.000161
2 6 0 0.089855 -1.669526 -0.915306
3 6 0 -0.091882 1.669885 0.914009
4 8 0 -0.147919 2.679988 1.465992
5 8 0 0.144528 -2.679010 -1.468430
6 6 0 -1.318060 -0.717732 1.175184
7 6 0 1.319714 0.716035 -1.173889
8 8 0 2.119117 1.149391 -1.881841
9 8 0 -2.114524 -1.153143 1.885241
10 6 0 1.374972 -0.576653 1.186727
11 8 0 2.207910 -0.924903 1.903026
12 6 0 -1.375248 0.577926 -1.187107
13 8 0 -2.207667 0.927774 -1.903218
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6546464 0.6542107 0.6528974
Leave Link 202 at Fri Dec 10 11:30:06 2021, MaxMem= 2147483648 cpu: 0.0
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l301.exe)
General basis read from cards: (6D, 7F)
Centers: 4 5 8 9 11 13 2 3 6 7
Centers: 10 12
DGDZVP
****
Centers: 1
LANL2DZ
****
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 24 14
D and up
1 329.2720539 -10.00000000 0.00000000
2 59.5487597 -57.94093980 0.00000000
2 14.8265966 -10.26232850 0.00000000
S - D
0 100.0260653 3.00000000 0.00000000
1 67.8468124 25.25345990 0.00000000
2 34.6771006 210.64723660 0.00000000
2 7.6757005 235.28195870 0.00000000
2 7.2077427 -152.53434610 0.00000000
P - D
0 47.9723321 5.00000000 0.00000000
1 59.6224873 5.63902660 0.00000000
2 26.0432600 164.83621980 0.00000000
2 6.5582692 106.01680180 0.00000000
2 6.1268236 -69.85854680 0.00000000
2 6
No pseudopotential on this center.
3 6
No pseudopotential on this center.
4 8
No pseudopotential on this center.
5 8
No pseudopotential on this center.
6 6
No pseudopotential on this center.
7 6
No pseudopotential on this center.
8 8
No pseudopotential on this center.
9 8
No pseudopotential on this center.
10 6
No pseudopotential on this center.
11 8
No pseudopotential on this center.
12 6
No pseudopotential on this center.
13 8
No pseudopotential on this center.
======================================================================================================
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 1 primitive shells out of 198 were deleted.
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 3 1.00 0.000000000000
0.1449000000D+01 -0.9746131246D-01
0.5496000000D+00 -0.3542048247D+00
0.1052000000D+00 0.1192073955D+01
S 3 1.00 0.000000000000
0.5361000000D+01 -0.3805688991D+00
0.1449000000D+01 0.7795624981D+00
0.5496000000D+00 0.4730776989D+00
S 1 1.00 0.000000000000
0.3640000000D-01 0.1000000000D+01
P 3 1.00 0.000000000000
0.1642000000D+02 -0.4613969753D-01
0.1914000000D+01 0.6109964672D+00
0.6241000000D+00 0.4859634739D+00
P 1 1.00 0.000000000000
0.6300000000D-01 0.1000000000D+01
P 1 1.00 0.000000000000
0.1900000000D-01 0.1000000000D+01
D 4 1.00 0.000000000000
0.2895000000D+02 0.3377870130D-01
0.7708000000D+01 0.1780345068D+00
0.2495000000D+01 0.4370008168D+00
0.7655000000D+00 0.5941795228D+00
D 1 1.00 0.000000000000
0.1889000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
5 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
6 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
7 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
8 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
9 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
10 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
11 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
12 0
S 6 1.00 0.000000000000
0.2808064500D+04 0.2017829996D-02
0.4211382800D+03 0.1543319997D-01
0.9558661600D+02 0.7558154986D-01
0.2673900400D+02 0.2478281995D+00
0.8432826800D+01 0.4793724991D+00
0.2760582100D+01 0.3338343794D+00
S 2 1.00 0.000000000000
0.5447004500D+01 -0.1435340191D+00
0.4792422000D+00 0.1049122972D+01
S 1 1.00 0.000000000000
0.1461565300D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1813085200D+02 0.2031875562D-01
0.4099883200D+01 0.1226230166D+00
0.1185837000D+01 0.3907622889D+00
0.3685974000D+00 0.6324509736D+00
P 1 1.00 0.000000000000
0.1097199900D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
13 0
S 6 1.00 0.000000000000
0.5222902200D+04 -0.1936370009D-02
0.7825399400D+03 -0.1485067007D-01
0.1772674300D+03 -0.7331870035D-01
0.4951668800D+02 -0.2451162312D+00
0.1566644000D+02 -0.4802847023D+00
0.5179359900D+01 -0.3359426516D+00
S 2 1.00 0.000000000000
0.1060144100D+02 0.1457791639D+00
0.9423170500D+00 -0.1050152534D+01
S 1 1.00 0.000000000000
0.2774745700D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.3342412600D+02 0.2212942643D-01
0.7622171400D+01 0.1356347421D+00
0.2238209300D+01 0.4077050293D+00
0.6867300100D+00 0.6089547199D+00
P 1 1.00 0.000000000000
0.1938135200D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
There are 204 symmetry adapted cartesian basis functions of A symmetry.
There are 204 symmetry adapted basis functions of A symmetry.
204 basis functions, 412 primitive gaussians, 204 cartesian basis functions
49 alpha electrons 49 beta electrons
nuclear repulsion energy 798.6768072119 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Dec 10 11:30:06 2021, MaxMem= 2147483648 cpu: 0.7
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3240 NPrTT= 19782 LenC2= 3166 LenP2D= 13236.
LDataN: DoStor=T MaxTD1= 4 Len= 56
NBasis= 204 RedAO= T EigKep= 1.45D-03 NBF= 204
NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 204 204 204 204 204 MxSgAt= 13 MxSgA2= 13.
Leave Link 302 at Fri Dec 10 11:30:07 2021, MaxMem= 2147483648 cpu: 2.2
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Dec 10 11:30:07 2021, MaxMem= 2147483648 cpu: 0.4
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l401.exe)
ExpMin= 1.90D-02 ExpMax= 5.22D+03 ExpMxC= 7.83D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -766.625614255015
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Fri Dec 10 11:30:08 2021, MaxMem= 2147483648 cpu: 7.2
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=223078529.
IVT= 146564 IEndB= 146564 NGot= 2147483648 MDV= 1928712580
LenX= 1928712580 LenY= 1928670523
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -764.871670009065
DIIS: error= 1.30D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -764.871670009065 IErMin= 1 ErrMin= 1.30D-01
ErrMax= 1.30D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D+00 BMatP= 1.80D+00
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.385 Goal= None Shift= 0.000
GapD= 0.385 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1.
Damping current iteration by 1.25D-01
RMSDP=2.65D-02 MaxDP=1.01D+00 OVMax= 8.51D-01
Cycle 2 Pass 1 IDiag 1:
E= -765.514425794310 Delta-E= -0.642755785245 Rises=F Damp=T
DIIS: error= 5.65D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -765.514425794310 IErMin= 2 ErrMin= 5.65D-02
ErrMax= 5.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-01 BMatP= 1.80D+00
IDIUse=3 WtCom= 4.35D-01 WtEn= 5.65D-01
Coeff-Com: -0.628D+00 0.163D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.273D+00 0.127D+01
Gap= -0.007 Goal= None Shift= 0.000
RMSDP=9.72D-03 MaxDP=5.36D-01 DE=-6.43D-01 OVMax= 9.29D-01
Cycle 3 Pass 1 IDiag 1:
E= -762.651123463733 Delta-E= 2.863302330577 Rises=F Damp=F
DIIS: error= 2.43D-01 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -765.514425794310 IErMin= 2 ErrMin= 5.65D-02
ErrMax= 2.43D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D+00 BMatP= 3.55D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did 100 forward-backward iterations
Coeff-En: 0.609D+00 0.268D-01 0.364D+00
Coeff: 0.609D+00 0.268D-01 0.364D+00
Gap= 0.342 Goal= None Shift= 0.000
RMSDP=6.66D-03 MaxDP=2.94D-01 DE= 2.86D+00 OVMax= 2.66D-01
Cycle 4 Pass 1 IDiag 1:
E= -765.698673196870 Delta-E= -3.047549733137 Rises=F Damp=F
DIIS: error= 9.71D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -765.698673196870 IErMin= 2 ErrMin= 5.65D-02
ErrMax= 9.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D+00 BMatP= 3.55D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did 100 forward-backward iterations
Coeff-En: 0.423D+00 0.743D-02 0.112D+00 0.458D+00
Coeff: 0.423D+00 0.743D-02 0.112D+00 0.458D+00
Gap= 0.231 Goal= None Shift= 0.000
RMSDP=4.10D-03 MaxDP=1.38D-01 DE=-3.05D+00 OVMax= 1.73D-01
Cycle 5 Pass 1 IDiag 1:
E= -766.189307520516 Delta-E= -0.490634323646 Rises=F Damp=F
DIIS: error= 5.29D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -766.189307520516 IErMin= 5 ErrMin= 5.29D-02
ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-01 BMatP= 3.55D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did 4 forward-backward iterations
Coeff-En: 0.186D+00 0.000D+00 0.000D+00 0.310D+00 0.503D+00
Coeff: 0.186D+00 0.000D+00 0.000D+00 0.310D+00 0.503D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=3.33D-03 MaxDP=1.56D-01 DE=-4.91D-01 OVMax= 1.58D-01
Cycle 6 Pass 1 IDiag 1:
E= -766.323288509550 Delta-E= -0.133980989034 Rises=F Damp=F
DIIS: error= 5.34D-02 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -766.323288509550 IErMin= 5 ErrMin= 5.29D-02
ErrMax= 5.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 3.55D-01
IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01
EnCoef did 2 forward-backward iterations
Coeff-Com: -0.116D+00 0.156D+00-0.262D-01 0.130D+00 0.387D+00 0.469D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.117D+00 0.340D+00 0.543D+00
Coeff: -0.541D-01 0.726D-01-0.122D-01 0.123D+00 0.362D+00 0.508D+00
Gap= 0.216 Goal= None Shift= 0.000
RMSDP=2.57D-03 MaxDP=1.51D-01 DE=-1.34D-01 OVMax= 1.72D-01
Cycle 7 Pass 1 IDiag 1:
E= -766.422611930578 Delta-E= -0.099323421028 Rises=F Damp=F
DIIS: error= 4.01D-02 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -766.422611930578 IErMin= 7 ErrMin= 4.01D-02
ErrMax= 4.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 2.28D-01
IDIUse=3 WtCom= 5.99D-01 WtEn= 4.01D-01
Coeff-Com: -0.406D-01 0.434D-01-0.228D-01-0.151D-01 0.156D+00 0.385D+00
Coeff-Com: 0.494D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.370D+00
Coeff-En: 0.630D+00
Coeff: -0.243D-01 0.260D-01-0.136D-01-0.905D-02 0.937D-01 0.379D+00
Coeff: 0.548D+00
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=1.22D-03 MaxDP=6.55D-02 DE=-9.93D-02 OVMax= 7.92D-02
Cycle 8 Pass 1 IDiag 1:
E= -766.486728930405 Delta-E= -0.064116999827 Rises=F Damp=F
DIIS: error= 8.53D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -766.486728930405 IErMin= 8 ErrMin= 8.53D-03
ErrMax= 8.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 1.08D-01
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.53D-02
Coeff-Com: -0.231D-01 0.165D-01-0.927D-02 0.265D-02-0.534D-02 0.155D+00
Coeff-Com: 0.313D+00 0.550D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.177D+00 0.823D+00
Coeff: -0.211D-01 0.151D-01-0.848D-02 0.243D-02-0.488D-02 0.142D+00
Coeff: 0.302D+00 0.574D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=3.69D-04 MaxDP=1.10D-02 DE=-6.41D-02 OVMax= 1.57D-02
Cycle 9 Pass 1 IDiag 1:
E= -766.495807652771 Delta-E= -0.009078722366 Rises=F Damp=F
DIIS: error= 1.26D-03 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -766.495807652771 IErMin= 9 ErrMin= 1.26D-03
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 1.28D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
Coeff-Com: -0.443D-02 0.284D-02-0.232D-02-0.175D-02-0.958D-02 0.313D-01
Coeff-Com: 0.856D-01 0.250D+00 0.648D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.207D-01 0.979D+00
Coeff: -0.438D-02 0.281D-02-0.229D-02-0.173D-02-0.946D-02 0.309D-01
Coeff: 0.846D-01 0.248D+00 0.652D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=4.78D-05 MaxDP=1.81D-03 DE=-9.08D-03 OVMax= 2.22D-03
Cycle 10 Pass 1 IDiag 1:
E= -766.496006291345 Delta-E= -0.000198638574 Rises=F Damp=F
DIIS: error= 3.28D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -766.496006291345 IErMin=10 ErrMin= 3.28D-04
ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.96D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
Coeff-Com: 0.125D-03 0.256D-03-0.356D-03-0.225D-02-0.343D-02 0.129D-02
Coeff-Com: 0.982D-02 0.805D-01 0.495D+00 0.419D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.124D-03 0.255D-03-0.355D-03-0.224D-02-0.342D-02 0.129D-02
Coeff: 0.979D-02 0.802D-01 0.493D+00 0.421D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=9.36D-06 MaxDP=3.34D-04 DE=-1.99D-04 OVMax= 3.46D-04
Cycle 11 Pass 1 IDiag 1:
E= -766.496014811487 Delta-E= -0.000008520142 Rises=F Damp=F
DIIS: error= 1.92D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -766.496014811487 IErMin=11 ErrMin= 1.92D-04
ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.45D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
Coeff-Com: 0.319D-03-0.141D-03-0.112D-03-0.694D-03-0.653D-03 0.342D-03
Coeff-Com: -0.110D-02 0.181D-01 0.136D+00 0.148D+00 0.700D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.318D-03-0.141D-03-0.112D-03-0.692D-03-0.652D-03 0.341D-03
Coeff: -0.110D-02 0.180D-01 0.136D+00 0.148D+00 0.700D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=3.25D-06 MaxDP=1.09D-04 DE=-8.52D-06 OVMax= 1.85D-04
Cycle 12 Pass 1 IDiag 1:
E= -766.496016178759 Delta-E= -0.000001367272 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -766.496016178759 IErMin=12 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 2.74D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.108D-03-0.865D-04-0.256D-05 0.114D-03-0.648D-04 0.131D-03
Coeff-Com: -0.294D-02-0.161D-02-0.176D-01-0.615D-03 0.315D+00 0.707D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.108D-03-0.864D-04-0.256D-05 0.114D-03-0.648D-04 0.130D-03
Coeff: -0.294D-02-0.161D-02-0.175D-01-0.615D-03 0.315D+00 0.707D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=2.33D-06 MaxDP=1.01D-04 DE=-1.37D-06 OVMax= 1.30D-04
Cycle 13 Pass 1 IDiag 1:
E= -766.496016679285 Delta-E= -0.000000500526 Rises=F Damp=F
DIIS: error= 1.90D-05 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -766.496016679285 IErMin=13 ErrMin= 1.90D-05
ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 7.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-04-0.471D-04-0.382D-06 0.772D-04-0.297D-04 0.114D-03
Coeff-Com: -0.144D-02-0.129D-02-0.141D-01-0.535D-02 0.122D+00 0.341D+00
Coeff-Com: 0.559D+00
Coeff: 0.480D-04-0.471D-04-0.382D-06 0.772D-04-0.297D-04 0.114D-03
Coeff: -0.144D-02-0.129D-02-0.141D-01-0.535D-02 0.122D+00 0.341D+00
Coeff: 0.559D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=4.09D-07 MaxDP=1.25D-05 DE=-5.01D-07 OVMax= 2.43D-05
Cycle 14 Pass 1 IDiag 1:
E= -766.496016694910 Delta-E= -0.000000015625 Rises=F Damp=F
DIIS: error= 8.14D-06 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -766.496016694910 IErMin=14 ErrMin= 8.14D-06
ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 2.73D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.606D-06-0.896D-05-0.167D-05 0.711D-05-0.571D-05 0.717D-04
Coeff-Com: 0.225D-04-0.213D-03-0.334D-02-0.271D-02-0.269D-01-0.160D-01
Coeff-Com: 0.350D+00 0.699D+00
Coeff: 0.606D-06-0.896D-05-0.167D-05 0.711D-05-0.571D-05 0.717D-04
Coeff: 0.225D-04-0.213D-03-0.334D-02-0.271D-02-0.269D-01-0.160D-01
Coeff: 0.350D+00 0.699D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=2.31D-07 MaxDP=8.79D-06 DE=-1.56D-08 OVMax= 1.22D-05
Cycle 15 Pass 1 IDiag 1:
E= -766.496016698545 Delta-E= -0.000000003636 Rises=F Damp=F
DIIS: error= 4.68D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -766.496016698545 IErMin=15 ErrMin= 4.68D-07
ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 5.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.360D-06-0.296D-05-0.721D-06 0.200D-05-0.390D-05 0.298D-04
Coeff-Com: 0.243D-04-0.443D-04-0.114D-02-0.109D-02-0.137D-01-0.117D-01
Coeff-Com: 0.149D+00 0.317D+00 0.561D+00
Coeff: -0.360D-06-0.296D-05-0.721D-06 0.200D-05-0.390D-05 0.298D-04
Coeff: 0.243D-04-0.443D-04-0.114D-02-0.109D-02-0.137D-01-0.117D-01
Coeff: 0.149D+00 0.317D+00 0.561D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=1.65D-08 MaxDP=8.96D-07 DE=-3.64D-09 OVMax= 7.92D-07
Cycle 16 Pass 1 IDiag 1:
E= -766.496016698531 Delta-E= 0.000000000015 Rises=F Damp=F
DIIS: error= 1.19D-07 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=15 EnMin= -766.496016698545 IErMin=16 ErrMin= 1.19D-07
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 2.11D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.377D-06 0.457D-06-0.467D-07-0.408D-06-0.203D-05 0.162D-05
Coeff-Com: 0.703D-05 0.384D-04 0.138D-03-0.385D-04-0.242D-02-0.360D-02
Coeff-Com: 0.140D-01 0.411D-01 0.457D+00 0.494D+00
Coeff: -0.377D-06 0.457D-06-0.467D-07-0.408D-06-0.203D-05 0.162D-05
Coeff: 0.703D-05 0.384D-04 0.138D-03-0.385D-04-0.242D-02-0.360D-02
Coeff: 0.140D-01 0.411D-01 0.457D+00 0.494D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=7.96D-09 MaxDP=4.16D-07 DE= 1.46D-11 OVMax= 4.41D-07
SCF Done: E(RB3LYP) = -766.496016699 A.U. after 16 cycles
NFock= 16 Conv=0.80D-08 -V/T= 2.0702
KE= 7.162414051848D+02 PE=-3.380734726408D+03 EE= 1.099320497313D+03
Leave Link 502 at Fri Dec 10 11:30:21 2021, MaxMem= 2147483648 cpu: 66.1
(Enter /ddn/data/hamilton6/apps/gaussian/g09D.01/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.24339 -19.24339 -19.24339 -19.24338 -19.24337
Alpha occ. eigenvalues -- -19.24336 -10.33505 -10.33505 -10.33505 -10.33503
Alpha occ. eigenvalues -- -10.33503 -10.33502 -2.90702 -1.85883 -1.85881
Alpha occ. eigenvalues -- -1.85873 -1.16239 -1.16107 -1.16107 -1.16105
Alpha occ. eigenvalues -- -1.16085 -1.16084 -0.63050 -0.58630 -0.58627
Alpha occ. eigenvalues -- -0.58619 -0.58333 -0.58333 -0.51994 -0.49534
Alpha occ. eigenvalues -- -0.49532 -0.49527 -0.49174 -0.49170 -0.49159
Alpha occ. eigenvalues -- -0.47607 -0.47601 -0.47599 -0.46918 -0.46918
Alpha occ. eigenvalues -- -0.46918 -0.46352 -0.46351 -0.42658 -0.42652
Alpha occ. eigenvalues -- -0.42634 -0.26973 -0.26969 -0.26961
Alpha virt. eigenvalues -- -0.06395 -0.06389 -0.06373 -0.04441 -0.04423
Alpha virt. eigenvalues -- -0.04416 -0.02615 -0.02614 -0.02611 0.00818
Alpha virt. eigenvalues -- 0.00821 0.00822 0.01001 0.01003 0.01158
Alpha virt. eigenvalues -- 0.01159 0.01161 0.01192 0.16614 0.16622
Alpha virt. eigenvalues -- 0.16636 0.20724 0.20725 0.26253 0.26256
Alpha virt. eigenvalues -- 0.26258 0.33443 0.33484 0.33496 0.33539
Alpha virt. eigenvalues -- 0.34397 0.34400 0.34416 0.45957 0.45958
Alpha virt. eigenvalues -- 0.45958 0.47893 0.48104 0.48123 0.48191
Alpha virt. eigenvalues -- 0.52625 0.52626 0.54852 0.54854 0.56044
Alpha virt. eigenvalues -- 0.57281 0.57360 0.57383 0.61513 0.61545
Alpha virt. eigenvalues -- 0.61556 0.63095 0.63121 0.63130 0.68565
Alpha virt. eigenvalues -- 0.68586 0.68658 0.72887 0.72903 0.72908
Alpha virt. eigenvalues -- 0.75649 0.77229 0.77232 0.78737 0.78740
Alpha virt. eigenvalues -- 0.78742 0.86741 0.86742 0.86745 0.88437
Alpha virt. eigenvalues -- 0.88471 0.88495 1.10348 1.16319 1.16320
Alpha virt. eigenvalues -- 1.16859 1.16870 1.16905 1.17359 1.17360