loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
864c6f32f4
srDFT_G2/G09/O2/O2_vdz.out

1231 lines
69 KiB
Plaintext
Raw Normal View History

O2 and N2
2019-04-01 09:37:36 +02:00
Entering Gaussian System, Link 0=g09
Input=O2_vdz.inp
Output=O2_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-46777.inp" -scrdir="/mnt/beegfs/tmpdir/42185/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46778.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Mar 29 21:36:48 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
O 1 r
Variables:
r 1.20639
NAtoms= 2 NQM= 2 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
IAtWgt= 16 16
AtmWgt= 15.9949146 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 8.0000000
Leave Link 101 at Fri Mar 29 21:36:48 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.206391
---------------------------------------------------------------------
Stoichiometry O2(3)
Framework group D*H[C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.603195
2 8 0 0.000000 0.000000 -0.603195
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
Leave Link 202 at Fri Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 44 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233
0.1185000000D+01 0.1000000000D+01
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
9 alpha electrons 7 beta electrons
nuclear repulsion energy 28.0732783428 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/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.
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Fri Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -149.552084421032
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Fri Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942173.
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
LenX= 33507269 LenY= 33505928
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -149.594113563352
DIIS: error= 6.14D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02
ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02
IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.603 Goal= None Shift= 0.000
GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02
Cycle 2 Pass 1 IDiag 1:
E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F
DIIS: error= 3.94D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03
ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02
Coeff-Com: -0.754D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.724D-02 0.101D+01
Gap= 0.593 Goal= None Shift= 0.000
RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03
Cycle 3 Pass 1 IDiag 1:
E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F
DIIS: error= 7.00D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04
ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03
Coeff-Com: -0.105D-01 0.665D-01 0.944D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.105D-01 0.660D-01 0.944D+00
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F
DIIS: error= 1.77D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04
ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04
Cycle 5 Pass 1 IDiag 1:
E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F
DIIS: error= 5.27D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05
ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00
Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05
Cycle 6 Pass 1 IDiag 1:
E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F
DIIS: error= 2.05D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06
ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01
Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06
Cycle 7 Pass 1 IDiag 1:
E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F
DIIS: error= 1.20D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00
Coeff-Com: 0.114D+01
Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00
Coeff: 0.114D+01
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07
Cycle 8 Pass 1 IDiag 1:
E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.02D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08
ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01
Coeff-Com: -0.316D+00 0.129D+01
Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01
Coeff: -0.316D+00 0.129D+01
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08
SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles
NFock= 8 Conv=0.39D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Mar 29 21:36:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.92D-05
Largest core mixing into a valence orbital is 2.93D-05
Largest valence mixing into a core orbital is 8.77D-05
Largest core mixing into a valence orbital is 5.77D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 9 NBE= 7 NFC= 2 NFV= 0
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
Singles contribution to E2= -0.1205509756D-01
Leave Link 801 at Fri Mar 29 21:36:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33371638
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
LTotAB= 7542 MaxLAS= 51324 LenRXY= 0
NonZer= 19776 LenScr= 720896 LnRSAI= 51324
LnScr1= 720896 LExtra= 0 Total= 1506775
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33371638
LASXX= 4769 LTotXX= 4769 LenRXX= 7869
LTotAB= 3100 MaxLAS= 36660 LenRXY= 0
NonZer= 12638 LenScr= 720896 LnRSAI= 36660
LnScr1= 720896 LExtra= 0 Total= 1486321
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1025237147D-01 E2= -0.4635245837D-01
alpha-beta T2 = 0.6704989294D-01 E2= -0.2522207900D+00
beta-beta T2 = 0.2884457602D-01 E2= -0.6792479572D-01
ANorm= 0.1054564733D+01
E2 = -0.3785531417D+00 EUMP2 = -0.14998685207183D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14998685207D+03
Leave Link 804 at Fri Mar 29 21:36:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303.
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
MP4(R+Q)= -0.14466152D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.2401565D-02 conv= 1.00D-05.
RLE energy= -0.3732179295
E3= 0.19755327D-01 EROMP3= -0.14996709675D+03
E4(SDQ)= -0.10673320D-01 ROMP4(SDQ)= -0.14997777007D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.37313169 E(Corr)= -149.98143062
NORM(A)= 0.10524466D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.5541656D-01 conv= 1.00D-05.
RLE energy= -0.3683832428
DE(Corr)= -0.35289091 E(CORR)= -149.96118984 Delta= 2.02D-02
NORM(A)= 0.10503344D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.4110054D-01 conv= 1.00D-05.
RLE energy= -0.3679382064
DE(Corr)= -0.35620183 E(CORR)= -149.96450076 Delta=-3.31D-03
NORM(A)= 0.10499738D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.5748980D-01 conv= 1.00D-05.
RLE energy= -0.3661560450
DE(Corr)= -0.36163512 E(CORR)= -149.96993405 Delta=-5.43D-03
NORM(A)= 0.10502562D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.6982300D-02 conv= 1.00D-05.
RLE energy= -0.3666791888
DE(Corr)= -0.36696643 E(CORR)= -149.97526536 Delta=-5.33D-03
NORM(A)= 0.10504198D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.4561770D-03 conv= 1.00D-05.
RLE energy= -0.3665238324
DE(Corr)= -0.36634648 E(CORR)= -149.97464541 Delta= 6.20D-04
NORM(A)= 0.10504227D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.1049474D-04 conv= 1.00D-05.
RLE energy= -0.3665370185
DE(Corr)= -0.36654107 E(CORR)= -149.97484000 Delta=-1.95D-04
NORM(A)= 0.10504295D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.4463241D-04 conv= 1.00D-05.
RLE energy= -0.3665385073
DE(Corr)= -0.36653843 E(CORR)= -149.97483736 Delta= 2.64D-06
NORM(A)= 0.10504303D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.8062037D-05 conv= 1.00D-05.
RLE energy= -0.3665381666
DE(Corr)= -0.36653813 E(CORR)= -149.97483706 Delta= 2.97D-07
NORM(A)= 0.10504303D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.1453131D-05 conv= 1.00D-05.
RLE energy= -0.3665383223
DE(Corr)= -0.36653823 E(CORR)= -149.97483716 Delta=-9.36D-08
NORM(A)= 0.10504304D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.2973118D-06 conv= 1.00D-05.
RLE energy= -0.3665382441
DE(Corr)= -0.36653825 E(CORR)= -149.97483718 Delta=-2.12D-08
NORM(A)= 0.10504304D+01
CI/CC converged in 11 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BBBB 7 6 8 9 0.103577D+00
Largest amplitude= 1.04D-01
Time for triples= 10.46 seconds.
T4(CCSD)= -0.10347146D-01
T5(CCSD)= -0.10527081D-03
CCSD(T)= -0.14998528959D+03
Discarding MO integrals.
Leave Link 913 at Fri Mar 29 21:37:20 2019, MaxMem= 33554432 cpu: 15.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947
Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811
Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310
Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561
Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255
Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947
1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519
2 2S 0.01020 0.01045 0.33477 0.36189 0.10189
3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00122 -0.00128 -0.16310 0.14031 0.46328
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00056 0.00149 -0.04458 0.05329 0.24216
10 6D 0 -0.00028 0.00037 0.02634 -0.01044 -0.03153
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.70515 -0.70520 -0.15086 0.15867 -0.05519
16 2S 0.01020 -0.01045 0.33477 -0.36189 0.10189
17 3S -0.00175 0.00401 0.26621 -0.45427 0.26774
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00122 -0.00128 0.16310 0.14031 -0.46328
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.00056 0.00149 0.04458 0.05329 -0.24216
24 6D 0 -0.00028 -0.00037 0.02634 0.01044 -0.03153
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
Eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 0.43269
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09855
2 2S 0.00000 0.00000 0.00000 0.00000 0.18714
3 3S 0.00000 0.00000 0.00000 0.00000 1.23244
4 4PX 0.44542 0.00000 0.00000 0.53356 0.00000
5 4PY 0.00000 0.44542 0.53356 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218
7 5PX 0.28352 0.00000 0.00000 0.39652 0.00000
8 5PY 0.00000 0.28352 0.39652 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01592
11 6D+1 -0.03313 0.00000 0.00000 0.00501 0.00000
12 6D-1 0.00000 -0.03313 0.00501 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09855
16 2S 0.00000 0.00000 0.00000 0.00000 -0.18714
17 3S 0.00000 0.00000 0.00000 0.00000 -1.23244
18 4PX 0.44542 0.00000 0.00000 -0.53356 0.00000
19 4PY 0.00000 0.44542 -0.53356 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218
21 5PX 0.28352 0.00000 0.00000 -0.39652 0.00000
22 5PY 0.00000 0.28352 -0.39652 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.01592
25 6D+1 0.03313 0.00000 0.00000 0.00501 0.00000
26 6D-1 0.00000 0.03313 0.00501 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 1.06124 1.06124 1.06590 1.14310 1.17090
1 1 O 1S 0.02129 0.00000 0.00000 0.02570 0.00000
2 2S -0.03651 0.00000 0.00000 -0.09434 0.00000
3 3S -0.98764 0.00000 0.00000 0.31057 0.00000
4 4PX 0.00000 0.00000 0.67898 0.00000 -0.63356
5 4PY 0.00000 0.67898 0.00000 0.00000 0.00000
6 4PZ -0.70021 0.00000 0.00000 -0.58771 0.00000
7 5PX 0.00000 0.00000 -0.62328 0.00000 1.05983
8 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000
9 5PZ 1.33502 0.00000 0.00000 0.81825 0.00000
10 6D 0 -0.09342 0.00000 0.00000 0.10187 0.00000
11 6D+1 0.00000 0.00000 -0.04165 0.00000 0.00959
12 6D-1 0.00000 -0.04165 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.02129 0.00000 0.00000 0.02570 0.00000
16 2S 0.03651 0.00000 0.00000 -0.09434 0.00000
17 3S 0.98764 0.00000 0.00000 0.31057 0.00000
18 4PX 0.00000 0.00000 0.67898 0.00000 0.63356
19 4PY 0.00000 0.67898 0.00000 0.00000 0.00000
20 4PZ -0.70021 0.00000 0.00000 0.58771 0.00000
21 5PX 0.00000 0.00000 -0.62328 0.00000 -1.05983
22 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000
23 5PZ 1.33502 0.00000 0.00000 -0.81825 0.00000
24 6D 0 0.09342 0.00000 0.00000 0.10187 0.00000
25 6D+1 0.00000 0.00000 0.04165 0.00000 0.00959
26 6D-1 0.00000 0.04165 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 1.17090 1.31072 1.95067 2.36561 2.36561
1 1 O 1S 0.00000 -0.04345 -0.00764 0.00000 0.00000
2 2S 0.00000 1.09152 -1.39157 0.00000 0.00000
3 3S 0.00000 -0.91580 3.29974 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.09587 0.00000
5 4PY -0.63356 0.00000 0.00000 0.00000 0.09587
6 4PZ 0.00000 -0.00964 0.04536 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.02991 0.00000
8 5PY 1.05983 0.00000 0.00000 0.00000 0.02991
9 5PZ 0.00000 0.08018 -1.55510 0.00000 0.00000
10 6D 0 0.00000 0.12492 -0.00838 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.63826 0.00000
12 6D-1 0.00959 0.00000 0.00000 0.00000 0.63826
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 -0.04345 0.00764 0.00000 0.00000
16 2S 0.00000 1.09152 1.39157 0.00000 0.00000
17 3S 0.00000 -0.91580 -3.29974 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.09587 0.00000
19 4PY 0.63356 0.00000 0.00000 0.00000 0.09587
20 4PZ 0.00000 0.00964 0.04536 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.02991 0.00000
22 5PY -1.05983 0.00000 0.00000 0.00000 0.02991
23 5PZ 0.00000 -0.08018 -1.55510 0.00000 0.00000
24 6D 0 0.00000 0.12492 0.00838 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.63826 0.00000
26 6D-1 0.00959 0.00000 0.00000 0.00000 -0.63826
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 2.62965 2.62965 2.94255 2.94255 3.15122
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42874
3 3S 0.00000 0.00000 0.00000 0.00000 0.19112
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.34985
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30250
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.69139 0.00000 0.72395 0.00000 0.00000
14 6D-2 0.00000 0.69139 0.00000 0.72395 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578
16 2S 0.00000 0.00000 0.00000 0.00000 -0.42874
17 3S 0.00000 0.00000 0.00000 0.00000 0.19112
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34985
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.69139 0.00000 -0.72395 0.00000 0.00000
28 6D-2 0.00000 0.69139 0.00000 -0.72395 0.00000
26 27 28
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 3.64568 3.64568 4.17148
1 1 O 1S 0.00000 0.00000 -0.07399
2 2S 0.00000 0.00000 -0.34575
3 3S 0.00000 0.00000 2.08360
4 4PX 0.00778 0.00000 0.00000
5 4PY 0.00000 0.00778 0.00000
6 4PZ 0.00000 0.00000 -0.35451
7 5PX -0.27683 0.00000 0.00000
8 5PY 0.00000 -0.27683 0.00000
9 5PZ 0.00000 0.00000 -1.22218
10 6D 0 0.00000 0.00000 1.03591
11 6D+1 0.83703 0.00000 0.00000
12 6D-1 0.00000 0.83703 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.07399
16 2S 0.00000 0.00000 0.34575
17 3S 0.00000 0.00000 -2.08360
18 4PX -0.00778 0.00000 0.00000
19 4PY 0.00000 -0.00778 0.00000
20 4PZ 0.00000 0.00000 -0.35451
21 5PX 0.27683 0.00000 0.00000
22 5PY 0.00000 0.27683 0.00000
23 5PZ 0.00000 0.00000 -1.22218
24 6D 0 0.00000 0.00000 -1.03591
25 6D+1 0.83703 0.00000 0.00000
26 6D-1 0.00000 0.83703 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04553
2 2S -0.09898 0.25363
3 3S -0.13107 0.28073 0.34893
4 4PX 0.00000 0.00000 0.00000 0.48309
5 4PY 0.00000 0.00000 0.00000 0.00000 0.48309
6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.33785 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.33785
9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000
10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01208 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01208
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000
16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000
17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.08629 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08629
20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.08528 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.08528
23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000
24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01743 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01743
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26092
7 5PX 0.00000 0.23761
8 5PY 0.00000 0.00000 0.23761
9 5PZ 0.12693 0.00000 0.00000 0.06347
10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180
11 6D+1 0.00000 -0.00741 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00741 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434
16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937
17 3S 0.01688 0.00000 0.00000 0.02877 0.00331
18 4PX 0.00000 -0.08528 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.08528 0.00000 0.00000
20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744
21 5PX 0.00000 -0.07684 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.07684 0.00000 0.00000
23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825
24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158
25 6D+1 0.00000 0.01138 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01138 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00112
12 6D-1 0.00000 0.00112
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107
18 4PX -0.01743 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01743 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499
21 5PX -0.01138 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.01138 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051
25 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.25363
17 3S 0.28073 0.34893
18 4PX 0.00000 0.00000 0.48309
19 4PY 0.00000 0.00000 0.00000 0.48309
20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092
21 5PX 0.00000 0.00000 0.33785 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.33785 0.00000
23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693
24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037
25 6D+1 0.00000 0.00000 0.01208 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01208 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.23761
22 5PY 0.00000 0.23761
23 5PZ 0.00000 0.00000 0.06347
24 6D 0 0.00000 0.00000 0.00937 0.00180
25 6D+1 0.00741 0.00000 0.00000 0.00000 0.00112
26 6D-1 0.00000 0.00741 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00112
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04553
2 2S -0.09898 0.25363
3 3S -0.13107 0.28073 0.34893
4 4PX 0.00000 0.00000 0.00000 0.19840
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19840
6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.12629 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.12629
9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000
10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01476 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01476
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000
16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000
17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.19840 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.19840
20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.12629 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.12629
23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000
24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01476 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01476
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26092
7 5PX 0.00000 0.08039
8 5PY 0.00000 0.00000 0.08039
9 5PZ 0.12693 0.00000 0.00000 0.06347
10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180
11 6D+1 0.00000 -0.00939 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00939 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434
16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937
17 3S 0.01688 0.00000 0.00000 0.02877 0.00331
18 4PX 0.00000 0.12629 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.12629 0.00000 0.00000
20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744
21 5PX 0.00000 0.08039 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.08039 0.00000 0.00000
23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825
24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158
25 6D+1 0.00000 0.00939 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00939 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00110
12 6D-1 0.00000 0.00110
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107
18 4PX -0.01476 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01476 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499
21 5PX -0.00939 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00939 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051
25 6D+1 -0.00110 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00110 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.25363
17 3S 0.28073 0.34893
18 4PX 0.00000 0.00000 0.19840
19 4PY 0.00000 0.00000 0.00000 0.19840
20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092
21 5PX 0.00000 0.00000 0.12629 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12629 0.00000
23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693
24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037
25 6D+1 0.00000 0.00000 0.01476 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01476 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.08039
22 5PY 0.00000 0.08039
23 5PZ 0.00000 0.00000 0.06347
24 6D 0 0.00000 0.00000 0.00937 0.00180
25 6D+1 0.00939 0.00000 0.00000 0.00000 0.00110
26 6D-1 0.00000 0.00939 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00110
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09105
2 2S -0.04458 0.50726
3 3S -0.04819 0.44480 0.69786
4 4PX 0.00000 0.00000 0.00000 0.68148
5 4PY 0.00000 0.00000 0.00000 0.00000 0.68148
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000
16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000
17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454
20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647
23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000
24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.52184
7 5PX 0.00000 0.31800
8 5PY 0.00000 0.00000 0.31800
9 5PZ 0.12725 0.00000 0.00000 0.12694
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019
16 2S 0.01549 0.00000 0.00000 0.00892 0.00349
17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080
18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000
20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843
21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000
23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049
24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079
25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00222
12 6D-1 0.00000 0.00222
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819
18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.50726
17 3S 0.44480 0.69786
18 4PX 0.00000 0.00000 0.68148
19 4PY 0.00000 0.00000 0.00000 0.68148
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184
21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.31800
22 5PY 0.00000 0.31800
23 5PZ 0.00000 0.00000 0.12694
24 6D 0 0.00000 0.00000 0.00000 0.00359
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00222
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99895 0.99948 0.99948 0.00000
2 2S 0.91091 0.45546 0.45546 0.00000
3 3S 0.97499 0.48750 0.48750 0.00000
4 4PX 0.92848 0.63728 0.29120 0.34608
5 4PY 0.92848 0.63728 0.29120 0.34608
6 4PZ 0.79784 0.39892 0.39892 0.00000
7 5PX 0.56216 0.35773 0.20442 0.15331
8 5PY 0.56216 0.35773 0.20442 0.15331
9 5PZ 0.29991 0.14995 0.14995 0.00000
10 6D 0 0.01739 0.00870 0.00870 0.00000
11 6D+1 0.00936 0.00498 0.00437 0.00061
12 6D-1 0.00936 0.00498 0.00437 0.00061
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 1.99895 0.99948 0.99948 0.00000
16 2S 0.91091 0.45546 0.45546 0.00000
17 3S 0.97499 0.48750 0.48750 0.00000
18 4PX 0.92848 0.63728 0.29120 0.34608
19 4PY 0.92848 0.63728 0.29120 0.34608
20 4PZ 0.79784 0.39892 0.39892 0.00000
21 5PX 0.56216 0.35773 0.20442 0.15331
22 5PY 0.56216 0.35773 0.20442 0.15331
23 5PZ 0.29991 0.14995 0.14995 0.00000
24 6D 0 0.01739 0.00870 0.00870 0.00000
25 6D+1 0.00936 0.00498 0.00437 0.00061
26 6D-1 0.00936 0.00498 0.00437 0.00061
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 O 7.841176 0.158824
2 O 0.158824 7.841176
Atomic-Atomic Spin Densities.
1 2
1 O 1.308093 -0.308093
2 O -0.308093 1.308093
Mulliken charges and spin densities:
1 2
1 O 0.000000 1.000000
2 O 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 1.000000
2 O 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 43.2286
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.8591 YY= -9.8591 ZZ= -10.4638
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2016 YY= 0.2016 ZZ= -0.4031
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02
Symmetry AG KE= 6.960437708689D+01
Symmetry B1G KE= 1.128953070779D-34
Symmetry B2G KE= 3.010041336882D+00
Symmetry B3G KE= 3.010041336882D+00
Symmetry AU KE= 2.665966052776D-34
Symmetry B1U KE= 6.504037273167D+01
Symmetry B2U KE= 4.411276867077D+00
Symmetry B3U KE= 4.411276867077D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -20.747809 29.212930
2 (SGU)--O -20.747227 29.215782
3 (SGG)--O -1.709652 2.893168
4 (SGU)--O -1.187977 3.304404
5 (SGG)--O -0.819472 2.696090
6 (PIU)--O -0.819472 2.205638
7 (PIU)--O -0.763504 2.205638
8 (PIG)--O -0.528107 3.010041
9 (PIG)--O -0.528107 3.010041
10 (SGU)--V 0.432687 3.285134
11 (SGU)--V 1.061244 4.051624
12 (PIU)--V 1.061244 3.589593
13 (PIU)--V 1.065901 3.589593
14 (SGG)--V 1.143097 2.977435
15 (PIG)--V 1.170904 3.255179
16 (PIG)--V 1.170904 3.255179
17 (SGG)--V 1.310724 3.716559
18 (SGU)--V 1.950672 4.031173
19 (PIU)--V 2.365614 3.812913
20 (PIU)--V 2.365614 3.812913
21 (DLTG)--V 2.629646 3.987065
22 (DLTG)--V 2.629646 3.987065
23 (DLTU)--V 2.942547 4.323403
24 (DLTU)--V 2.942547 4.323403
25 (SGG)--V 3.151217 5.242794
26 (PIG)--V 3.645679 5.088533
27 (PIG)--V 3.645679 5.088533
28 (SGU)--V 4.171476 6.158103
Total kinetic energy from orbitals= 1.555074689002D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.062607 1.062607 -2.125213
2 Atom 1.062607 1.062607 -2.125213
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000
1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000
Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000
Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000
2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000
Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Mar 29 21:37:20 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O2(3)\LOOS\29-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver
sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6082989\MP2=-149.9868521\MP3
=-149.9670967\PUHF=-149.6082989\PMP2-0=-149.9868521\MP4SDQ=-149.977770
1\CCSD=-149.9748372\CCSD(T)=-149.9852896\RMSD=3.851e-09\PG=D*H [C*(O1.
O1)]\\@
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT.
-- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY
Job cpu time: 0 days 0 hours 0 minutes 16.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 21:37:20 2019.
Reference in New Issue Copy Permalink