srDFT_G2/Ref/Molecules/g09/CO.out

1236 lines
69 KiB
Plaintext

Entering Gaussian System, Link 0=g09
Input=CO.inp
Output=CO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869.
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
25-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 Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
C 1 RCO
Variables:
RCO 1.13091
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 12
AtmWgt= 15.9949146 12.0000000
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 6.0000000
Leave Link 101 at Mon Mar 25 23:50:39 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 6 0 0.000000 0.000000 1.130911
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.484676
2 6 0 0.000000 0.000000 -0.646235
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344
Leave Link 202 at Mon Mar 25 23:50:39 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 0.915905497096
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 0.915905497096
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 0.915905497096
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.915905497096
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 0.915905497096
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096
0.1185000000D+01 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.221207329462
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.221207329462
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.221207329462
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462
0.5500000000D+00 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.4602086532 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= 2 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 Mon Mar 25 23:50:39 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.
NBasis= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-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= -112.708630279263
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:50:39 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=941857.
IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
LenX= 33485505 LenY= 33484164
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= -112.722742541992
DIIS: error= 4.23D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02
ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02
IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.731 Goal= None Shift= 0.000
GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02
Cycle 2 Pass 1 IDiag 1:
E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F
DIIS: error= 1.26D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02
ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02
IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
Coeff-Com: 0.192D+00 0.808D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.168D+00 0.832D+00
Gap= 0.694 Goal= None Shift= 0.000
RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02
Cycle 3 Pass 1 IDiag 1:
E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F
DIIS: error= 7.11D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03
ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02
Coeff-Com: -0.333D-01 0.334D+00 0.699D+00
Coeff-En: 0.000D+00 0.138D+00 0.862D+00
Coeff: -0.310D-01 0.320D+00 0.711D+00
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02
Cycle 4 Pass 1 IDiag 1:
E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F
DIIS: error= 6.51D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04
ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03
Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00
Gap= 0.702 Goal= None Shift= 0.000
RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03
Cycle 5 Pass 1 IDiag 1:
E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F
DIIS: error= 2.70D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04
ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04
Cycle 6 Pass 1 IDiag 1:
E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F
DIIS: error= 5.48D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05
ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01
Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04
Cycle 7 Pass 1 IDiag 1:
E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F
DIIS: error= 9.53D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06
ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00
Coeff-Com: 0.131D+01
Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00
Coeff: 0.131D+01
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05
Cycle 8 Pass 1 IDiag 1:
E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F
DIIS: error= 7.96D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07
ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01
Coeff-Com: -0.290D+00 0.124D+01
Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01
Coeff: -0.290D+00 0.124D+01
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06
Cycle 9 Pass 1 IDiag 1:
E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 3.58D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02
Coeff-Com: 0.244D-01-0.145D+00 0.112D+01
Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02
Coeff: 0.244D-01-0.145D+00 0.112D+01
Gap= 0.703 Goal= None Shift= 0.000
RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08
SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles
NFock= 9 Conv=0.93D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:50:40 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= 4 NOp2=4 NOpUse= 4 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.52D-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 1.30D-04
Largest core mixing into a valence orbital is 3.63D-05
Largest valence mixing into a core orbital is 1.30D-04
Largest core mixing into a valence orbital is 3.63D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
Singles contribution to E2= -0.2846911710D-15
Leave Link 801 at Mon Mar 25 23:50:40 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= 2 MOrb= 5 LenV= 33371946
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450
NonZer= 65910 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 790826
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 2 MOrb= 5 LenV= 33371946
LASXX= 9480 LTotXX= 9480 LenRXX= 60450
LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431
NonZer= 65910 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 788777
MaxDsk= -1 SrtSym= F 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 = 0.1202204194D-01 E2= -0.3803256771D-01
alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00
beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01
ANorm= 0.1045197246D+01
E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03
Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2
(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=905695.
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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.32927607D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05.
RLE energy= -0.2828969130
E3= 0.10914514D-02 EROMP3= -0.11303514639D+03
E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28283100 E(Corr)= -113.03185363
NORM(A)= 0.10434834D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05.
RLE energy= -0.2826476884
DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03
NORM(A)= 0.10433674D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05.
RLE energy= -0.2874332183
DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03
NORM(A)= 0.10460350D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05.
RLE energy= -0.3001622357
DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03
NORM(A)= 0.10641291D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05.
RLE energy= -0.2943509472
DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02
NORM(A)= 0.10536706D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05.
RLE energy= -0.2948173675
DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03
NORM(A)= 0.10545960D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05.
RLE energy= -0.2948171424
DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04
NORM(A)= 0.10546057D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05.
RLE energy= -0.2948190769
DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07
NORM(A)= 0.10546055D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05.
RLE energy= -0.2948184476
DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06
NORM(A)= 0.10546059D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05.
RLE energy= -0.2948184108
DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07
NORM(A)= 0.10546059D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05.
RLE energy= -0.2948184007
DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07
NORM(A)= 0.10546060D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05.
RLE energy= -0.2948184041
DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08
NORM(A)= 0.10546060D+01
CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05
Largest amplitude= 7.71D-02
Time for triples= 2.74 seconds.
T4(CCSD)= -0.12265310D-01
T5(CCSD)= 0.15436341D-02
CCSD(T)= -0.11305456271D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324
Alpha occ. eigenvalues -- -0.63324 -0.54914
Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211
Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488
Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891
Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367
Alpha virt. eigenvalues -- 3.86797
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324
1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000
2 2S 0.01574 0.00066 0.41963 0.23926 0.00000
3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000
10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059
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 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000
16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000
17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000
24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339
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
O O V V V
Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238
1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810
2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045
3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996
4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000
5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000
6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988
7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000
8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000
9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307
10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596
11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000
12 6D-1 -0.03059 0.00000 -0.00904 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 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197
16 2S 0.00000 0.29142 0.00000 0.00000 0.07600
17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872
18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000
19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000
20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766
21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000
22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000
23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428
24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670
25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000
26 6D-1 0.06339 0.00000 -0.00897 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
V V V V V
Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096
1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178
2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721
3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066
4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000
5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028
7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000
8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807
10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426
11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000
12 6D-1 -0.05052 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 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114
16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550
17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306
18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000
19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810
21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000
22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251
24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139
25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000
26 6D-1 0.03346 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
16 17 18 19 20
V V V V V
Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX -0.90418 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571
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 0.03183 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961
13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061
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 -0.28847 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564
27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673
1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000
2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000
3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000
4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000
7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000
10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000
11 6D+1 -0.09961 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 1.00565 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565
15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000
16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000
17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000
18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000
21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -1.37660 -0.11490 0.00000 0.00000
24 6D 0 0.00000 -0.67652 -1.13525 0.00000 0.00000
25 6D+1 1.04564 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 -0.23251 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23251
26 27 28
V V V
Eigenvalues -- 3.42367 3.42367 3.86797
1 1 O 1S 0.00000 0.00000 -0.04598
2 2S 0.00000 0.00000 -0.48013
3 3S 0.00000 0.00000 2.17237
4 4PX 0.00000 -0.02149 0.00000
5 4PY -0.02149 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.27188
7 5PX 0.00000 -0.46333 0.00000
8 5PY -0.46333 0.00000 0.00000
9 5PZ 0.00000 0.00000 -1.15230
10 6D 0 0.00000 0.00000 1.22566
11 6D+1 0.00000 1.12993 0.00000
12 6D-1 1.12993 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.05315
16 2S 0.00000 0.00000 -1.14188
17 3S 0.00000 0.00000 -0.83039
18 4PX 0.00000 0.29786 0.00000
19 4PY 0.29786 0.00000 0.00000
20 4PZ 0.00000 0.00000 -1.08313
21 5PX 0.00000 0.21367 0.00000
22 5PY 0.21367 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.45350
24 6D 0 0.00000 0.00000 -0.40744
25 6D+1 0.00000 0.66091 0.00000
26 6D-1 0.66091 0.00000 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 1.04539
2 2S -0.09364 0.23465
3 3S -0.11511 0.23876 0.27032
4 4PX 0.00000 0.00000 0.00000 0.30034
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034
6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469
9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000
10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676
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 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000
16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000
17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159
20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295
23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000
24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474
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 0.33565
7 5PX 0.00000 0.12621
8 5PY 0.00000 0.00000 0.12621
9 5PZ 0.17254 0.00000 0.00000 0.09213
10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121
11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01087 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 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307
16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712
17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381
18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000
20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415
21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000
23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168
24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185
25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02252 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 0.00094
12 6D-1 0.00000 0.00094
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308
18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561
21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056
25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00194 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 0.22068
17 3S 0.22701 0.36077
18 4PX 0.00000 0.00000 0.08694
19 4PY 0.00000 0.00000 0.00000 0.08694
20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592
21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000
23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082
24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716
25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01869 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 0.01772
22 5PY 0.00000 0.01772
23 5PZ 0.00000 0.00000 0.02843
24 6D 0 0.00000 0.00000 0.00533 0.00347
25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402
26 6D-1 0.00000 0.00844 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 0.00402
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 1.04539
2 2S -0.09364 0.23465
3 3S -0.11511 0.23876 0.27032
4 4PX 0.00000 0.00000 0.00000 0.30034
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034
6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469
9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000
10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676
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 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000
16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000
17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159
20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295
23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000
24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474
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 0.33565
7 5PX 0.00000 0.12621
8 5PY 0.00000 0.00000 0.12621
9 5PZ 0.17254 0.00000 0.00000 0.09213
10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121
11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01087 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 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307
16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712
17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381
18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000
20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415
21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000
23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168
24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185
25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02252 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 0.00094
12 6D-1 0.00000 0.00094
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308
18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561
21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056
25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00194 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 0.22068
17 3S 0.22701 0.36077
18 4PX 0.00000 0.00000 0.08694
19 4PY 0.00000 0.00000 0.00000 0.08694
20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592
21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000
23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082
24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716
25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01869 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 0.01772
22 5PY 0.00000 0.01772
23 5PZ 0.00000 0.00000 0.02843
24 6D 0 0.00000 0.00000 0.00533 0.00347
25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402
26 6D-1 0.00000 0.00844 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 0.00402
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 2.09077
2 2S -0.04217 0.46930
3 3S -0.04232 0.37830 0.54065
4 4PX 0.00000 0.00000 0.00000 0.60068
5 4PY 0.00000 0.00000 0.00000 0.00000 0.60068
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.19519 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19519
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 C 1S 0.00000 -0.00033 0.00089 0.00000 0.00000
16 2S -0.00046 0.00398 -0.03486 0.00000 0.00000
17 3S 0.00115 -0.01333 -0.03769 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.03743 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.03743
20 4PZ -0.00431 0.04809 0.02127 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.02363 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.02363
23 5PZ -0.00147 0.01825 0.02744 0.00000 0.00000
24 6D 0 -0.00215 0.01400 0.00501 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.02078 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02078
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 0.67130
7 5PX 0.00000 0.25241
8 5PY 0.00000 0.00000 0.25241
9 5PZ 0.17298 0.00000 0.00000 0.18427
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00242
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 C 1S -0.00269 0.00000 0.00000 -0.00573 -0.00039
16 2S 0.05073 0.00000 0.00000 0.04802 0.00279
17 3S -0.01852 0.00000 0.00000 -0.04813 -0.00037
18 4PX 0.00000 0.06752 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.06752 0.00000 0.00000
20 4PZ 0.12900 0.00000 0.00000 0.05096 0.00617
21 5PX 0.00000 0.05423 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.05423 0.00000 0.00000
23 5PZ 0.00162 0.00000 0.00000 -0.00172 -0.00014
24 6D 0 0.01218 0.00000 0.00000 -0.00164 0.00018
25 6D+1 0.00000 0.01779 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01779 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 0.00187
12 6D-1 0.00000 0.00187
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703
18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00075 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 0.00132 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00132 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 0.44137
17 3S 0.36341 0.72154
18 4PX 0.00000 0.00000 0.17387
19 4PY 0.00000 0.00000 0.00000 0.17387
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185
21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517
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 0.03543
22 5PY 0.00000 0.03543
23 5PZ 0.00000 0.00000 0.05687
24 6D 0 0.00000 0.00000 0.00000 0.00694
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804
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 0.00804
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 1.99904 0.99952 0.99952 0.00000
2 2S 0.87608 0.43804 0.43804 0.00000
3 3S 0.85870 0.42935 0.42935 0.00000
4 4PX 0.87771 0.43885 0.43885 0.00000
5 4PY 0.87771 0.43885 0.43885 0.00000
6 4PZ 1.01660 0.50830 0.50830 0.00000
7 5PX 0.58714 0.29357 0.29357 0.00000
8 5PY 0.58714 0.29357 0.29357 0.00000
9 5PZ 0.39901 0.19951 0.19951 0.00000
10 6D 0 0.01066 0.00533 0.00533 0.00000
11 6D+1 0.00749 0.00375 0.00375 0.00000
12 6D-1 0.00749 0.00375 0.00375 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 1.99926 0.99963 0.99963 0.00000
16 2S 0.84088 0.42044 0.42044 0.00000
17 3S 0.93104 0.46552 0.46552 0.00000
18 4PX 0.32404 0.16202 0.16202 0.00000
19 4PY 0.32404 0.16202 0.16202 0.00000
20 4PZ 0.85819 0.42909 0.42909 0.00000
21 5PX 0.15570 0.07785 0.07785 0.00000
22 5PY 0.15570 0.07785 0.07785 0.00000
23 5PZ 0.17603 0.08801 0.08801 0.00000
24 6D 0 0.03452 0.01726 0.01726 0.00000
25 6D+1 0.04792 0.02396 0.02396 0.00000
26 6D-1 0.04792 0.02396 0.02396 0.00000
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 7.382959 0.721804
2 C 0.721804 5.173433
Atomic-Atomic Spin Densities.
1 2
1 O 0.000000 0.000000
2 C 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.104763 0.000000
2 C 0.104763 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.104763 0.000000
2 C 0.104763 0.000000
Electronic spatial extent (au): <R**2>= 39.6029
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.0368 YY= -10.0368 ZZ= -12.1315
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6982 YY= 0.6982 ZZ= -1.3965
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000
XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.0428 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02
Symmetry A1 KE= 1.046651686372D+02
Symmetry A2 KE= 7.368383006643D-52
Symmetry B1 KE= 3.958739106582D+00
Symmetry B2 KE= 3.958739106582D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.669398 29.201325
2 O -11.367730 16.039686
3 O -1.521051 2.892168
4 O -0.801856 2.626312
5 O -0.633242 1.979370
6 O -0.633242 1.979370
7 O -0.549137 1.573093
8 V 0.153518 1.442121
9 V 0.153518 1.442121
10 V 0.382385 0.933970
11 V 0.672114 2.064134
12 V 0.672114 2.064134
13 V 0.726230 1.999134
14 V 1.015028 2.981267
15 V 1.060964 2.981921
16 V 1.224881 3.394021
17 V 1.224881 3.394021
18 V 1.344177 1.929236
19 V 1.344177 1.929236
20 V 1.556158 2.580021
21 V 1.556158 2.580021
22 V 1.938907 3.890662
23 V 2.337469 5.129061
24 V 2.936731 4.210893
25 V 2.936731 4.210893
26 V 3.423668 4.790222
27 V 3.423668 4.790222
28 V 3.867967 5.843700
Total kinetic energy from orbitals= 1.125826468504D+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 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi
on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1
13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C
CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\
\@
GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE.
-- MAURICE CHEVALIER
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019.