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srDFT_G2/G09/C2/C_vtz.out

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C2
2019-04-01 22:35:49 +02:00
Entering Gaussian System, Link 0=g09
Input=C_vtz.inp
Output=C_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42539.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42540.
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
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Apr 1 18:12:48 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
NAtoms= 1 NQM= 1 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
IAtWgt= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 6.0000000
Leave Link 101 at Mon Apr 1 18:12:48 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry C(3)
Framework group OH[O(C)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 18:12:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 26 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.7610000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 52 primitive gaussians, 35 cartesian basis functions
4 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Apr 1 18:12:49 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.
NBasis= 30 RedAO= T EigKep= 1.48D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Mon Apr 1 18:12:49 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 18:12:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -37.5342146338201
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
(T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
(A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G)
(T2G) (A1G)
Leave Link 401 at Mon Apr 1 18:12:49 2019, MaxMem= 33554432 cpu: 0.2
(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=2086352.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -37.6768043277214
DIIS: error= 6.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6768043277214 IErMin= 1 ErrMin= 6.18D-02
ErrMax= 6.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02
IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.146 Goal= None Shift= 0.000
GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.35D-03 MaxDP=6.72D-02 OVMax= 6.79D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6811413315681 Delta-E= -0.004337003847 Rises=F Damp=T
DIIS: error= 3.05D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6811413315681 IErMin= 2 ErrMin= 3.05D-02
ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.81D-02
IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01
Coeff-Com: -0.834D+00 0.183D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.579D+00 0.158D+01
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=1.11D-03 MaxDP=1.24D-02 DE=-4.34D-03 OVMax= 4.57D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6853371777748 Delta-E= -0.004195846207 Rises=F Damp=F
DIIS: error= 8.14D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -37.6853371777748 IErMin= 3 ErrMin= 8.14D-03
ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 9.38D-03
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02
Coeff-Com: -0.417D+00 0.774D+00 0.643D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.383D+00 0.711D+00 0.672D+00
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=1.09D-03 MaxDP=1.94D-02 DE=-4.20D-03 OVMax= 2.05D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6865341350638 Delta-E= -0.001196957289 Rises=F Damp=F
DIIS: error= 2.65D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6865341350638 IErMin= 4 ErrMin= 2.65D-03
ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.66D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02
Coeff-Com: -0.275D+00 0.516D+00 0.263D+00 0.496D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.267D+00 0.503D+00 0.256D+00 0.509D+00
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=1.64D-04 MaxDP=2.86D-03 DE=-1.20D-03 OVMax= 2.96D-03
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6866106939352 Delta-E= -0.000076558871 Rises=F Damp=F
DIIS: error= 2.07D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -37.6866106939352 IErMin= 5 ErrMin= 2.07D-03
ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.11D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02
Coeff-Com: -0.122D+00 0.226D+00 0.152D+00-0.186D+01 0.260D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.119D+00 0.221D+00 0.149D+00-0.182D+01 0.257D+01
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=2.69D-04 MaxDP=4.55D-03 DE=-7.66D-05 OVMax= 5.09D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6866902992310 Delta-E= -0.000079605296 Rises=F Damp=F
DIIS: error= 8.73D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6866902992310 IErMin= 6 ErrMin= 8.73D-04
ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.13D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03
Coeff-Com: -0.690D-02 0.138D-01-0.171D-02-0.320D+00-0.155D+00 0.147D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.684D-02 0.137D-01-0.170D-02-0.318D+00-0.154D+00 0.147D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-7.96D-05 OVMax= 3.57D-03
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867079928274 Delta-E= -0.000017693596 Rises=F Damp=F
DIIS: error= 4.99D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6867079928274 IErMin= 7 ErrMin= 4.99D-05
ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.13D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00
Coeff-Com: 0.125D+01
Coeff: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00
Coeff: 0.125D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.77D-05 OVMax= 2.32D-04
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867080507413 Delta-E= -0.000000057914 Rises=F Damp=F
DIIS: error= 3.50D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6867080507413 IErMin= 8 ErrMin= 3.50D-06
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.68D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01
Coeff-Com: -0.262D-01 0.101D+01
Coeff: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01
Coeff: -0.262D-01 0.101D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=9.17D-07 MaxDP=1.57D-05 DE=-5.79D-08 OVMax= 1.74D-05
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867080509973 Delta-E= -0.000000000256 Rises=F Damp=F
DIIS: error= 6.40D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6867080509973 IErMin= 9 ErrMin= 6.40D-07
ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02
Coeff-Com: -0.689D-02-0.938D-01 0.110D+01
Coeff: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02
Coeff: -0.689D-02-0.938D-01 0.110D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=2.30D-06 DE=-2.56D-10 OVMax= 2.53D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867080510065 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.06D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -37.6867080510065 IErMin=10 ErrMin= 5.06D-08
ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.93D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05
Coeff-Com: 0.423D-03 0.525D-02-0.897D-01 0.108D+01
Coeff: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05
Coeff: 0.423D-03 0.525D-02-0.897D-01 0.108D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=2.01D-07 DE=-9.25D-12 OVMax= 2.21D-07
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867080510066 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.21D-10 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -37.6867080510066 IErMin=11 ErrMin= 5.21D-10
ErrMax= 5.21D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-18 BMatP= 3.76D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05
Coeff-Com: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01
Coeff: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05
Coeff: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.13D-10 MaxDP=1.94D-09 DE=-8.53D-14 OVMax= 2.14D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6867080510 A.U. after 11 cycles
NFock= 11 Conv=0.11D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.768683394428D+01 PE=-8.813488767961D+01 EE= 1.276134568432D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 18:12:50 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 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= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.06D-04
Largest core mixing into a valence orbital is 4.33D-05
Largest valence mixing into a core orbital is 2.87D-04
Largest core mixing into a valence orbital is 1.24D-04
Range of M.O.s used for correlation: 2 30
NBasis= 30 NAE= 4 NBE= 2 NFC= 1 NFV= 0
NROrb= 29 NOA= 3 NOB= 1 NVA= 26 NVB= 28
Singles contribution to E2= -0.3186524614D-02
Leave Link 801 at Mon Apr 1 18:12:50 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 3 LenV= 33320025
LASXX= 4198 LTotXX= 4198 LenRXX= 4198
LTotAB= 4887 MaxLAS= 54810 LenRXY= 54810
NonZer= 62118 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 779904
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 1 LenV= 33320025
LASXX= 1504 LTotXX= 1504 LenRXX= 18270
LTotAB= 1408 MaxLAS= 18270 LenRXY= 1408
NonZer= 20706 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 740574
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.4272851153D-02 E2= -0.1288984154D-01
alpha-beta T2 = 0.2147207027D-01 E2= -0.5557464975D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1013731487D+01
E2 = -0.7165101591D-01 EUMP2 = -0.37758359066914D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37686708051D+02 E(PMP2)= -0.37758359067D+02
Leave Link 804 at Mon Apr 1 18:12:51 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=2054083.
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= 465 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= 10
NAB= 3 NAA= 3 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
MP4(R+Q)= 0.16996186D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0270624D-02 conv= 1.00D-05.
RLE energy= -0.0700660678
E3= -0.15397222D-01 EROMP3= -0.37773756289D+02
E4(SDQ)= -0.34101619D-02 ROMP4(SDQ)= -0.37777166450D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.70027901E-01 E(Corr)= -37.756735952
NORM(A)= 0.10129984D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.9598854D-02 conv= 1.00D-05.
RLE energy= -0.0713833853
DE(Corr)= -0.85036576E-01 E(CORR)= -37.771744627 Delta=-1.50D-02
NORM(A)= 0.10136034D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.3824902D-02 conv= 1.00D-05.
RLE energy= -0.0936155078
DE(Corr)= -0.85400585E-01 E(CORR)= -37.772108636 Delta=-3.64D-04
NORM(A)= 0.10281618D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.0680290D-02 conv= 1.00D-05.
RLE energy= -0.0954576344
DE(Corr)= -0.92200075E-01 E(CORR)= -37.778908126 Delta=-6.80D-03
NORM(A)= 0.10301426D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.7114245D-02 conv= 1.00D-05.
RLE energy= -0.0928579739
DE(Corr)= -0.92919367E-01 E(CORR)= -37.779627418 Delta=-7.19D-04
NORM(A)= 0.10279890D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 4.7125768D-03 conv= 1.00D-05.
RLE energy= -0.0918490378
DE(Corr)= -0.92152715E-01 E(CORR)= -37.778860766 Delta= 7.67D-04
NORM(A)= 0.10271685D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 5.1904051D-05 conv= 1.00D-05.
RLE energy= -0.0918531272
DE(Corr)= -0.91850122E-01 E(CORR)= -37.778558173 Delta= 3.03D-04
NORM(A)= 0.10271734D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.8233553D-05 conv= 1.00D-05.
RLE energy= -0.0918506778
DE(Corr)= -0.91851541E-01 E(CORR)= -37.778559592 Delta=-1.42D-06
NORM(A)= 0.10271712D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.8235530D-06 conv= 1.00D-05.
RLE energy= -0.0918506415
DE(Corr)= -0.91850669E-01 E(CORR)= -37.778558720 Delta= 8.72D-07
NORM(A)= 0.10271711D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 8.8372127D-07 conv= 1.00D-05.
RLE energy= -0.0918506609
DE(Corr)= -0.91850648E-01 E(CORR)= -37.778558699 Delta= 2.14D-08
NORM(A)= 0.10271711D+01
CI/CC converged in 10 iterations to DelEn= 2.14D-08 Conv= 1.00D-07 ErrA1= 8.84D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 5 3 -0.110922D+00
Largest amplitude= 1.11D-01
Time for triples= 5.24 seconds.
T4(CCSD)= -0.20985700D-02
T5(CCSD)= -0.15019220D-04
CCSD(T)= -0.37780672288D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 18:13:09 2019, MaxMem= 33554432 cpu: 7.2
(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 (A1G) (A1G) (?A) (?A)
Virtual (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
(T2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
(?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262
Alpha virt. eigenvalues -- 0.02814 0.42486 0.42486 0.48693 0.49734
Alpha virt. eigenvalues -- 0.82051 0.82051 0.83620 0.83620 0.84184
Alpha virt. eigenvalues -- 2.25763 2.25763 2.29358 2.93169 2.93392
Alpha virt. eigenvalues -- 2.93392 2.94062 2.94062 2.95190 2.95190
Alpha virt. eigenvalues -- 3.23291 3.23291 3.23874 3.23874 3.24079
Alpha virt. eigenvalues -- 4.12582
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262 0.02814
1 1 C 1S 0.97992 -0.20867 0.00000 0.00000 0.00000
2 2S -0.00880 0.55800 0.00000 0.00000 0.00000
3 3S 0.03927 0.14043 0.00000 0.00000 0.00000
4 4S 0.00209 0.39535 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.35586 0.00000
6 5PY 0.00000 0.00000 0.35586 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.25390
8 6PX 0.00000 0.00000 0.00000 0.50101 0.00000
9 6PY 0.00000 0.00000 0.50101 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.30225
11 7PX 0.00000 0.00000 0.00000 0.34341 0.00000
12 7PY 0.00000 0.00000 0.34341 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.64423
14 8D 0 -0.00027 -0.00052 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00022 -0.00373 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00365
25 10F+1 0.00000 0.00000 0.00000 0.00005 0.00000
26 10F-1 0.00000 0.00000 0.00005 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.42486 0.42486 0.48693 0.49734 0.82051
1 1 C 1S 0.00000 0.00000 0.00000 0.03310 0.00118
2 2S 0.00000 0.00000 0.00000 -1.40249 0.03898
3 3S 0.00000 0.00000 0.00000 -0.23903 0.00080
4 4S 0.00000 0.00000 0.00000 1.68620 -0.03808
5 5PX 0.00000 -0.20962 0.00000 0.00000 0.00000
6 5PY -0.20962 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.26612 0.00000 0.00000
8 6PX 0.00000 -0.84045 0.00000 0.00000 0.00000
9 6PY -0.84045 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.97604 0.00000 0.00000
11 7PX 0.00000 1.25405 0.00000 0.00000 0.00000
12 7PY 1.25405 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.13384 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.00474 -0.03554
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.02443 1.01819
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00367 0.00000 0.00000
25 10F+1 0.00000 -0.00188 0.00000 0.00000 0.00000
26 10F-1 -0.00188 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
Eigenvalues -- 0.82051 0.83620 0.83620 0.84184 2.25763
1 1 C 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -1.27160
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 1.46987
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.60203
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.03380 0.00000 0.00000 0.00000
16 8D-1 -0.03380 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02838 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.02838 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 1.01756 0.00000 0.00000 0.00000
21 9D-1 1.01756 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 1.01479 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 1.01479 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.01237
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 2.25763 2.29358 2.93169 2.93392 2.93392
1 1 C 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -1.27160 0.00000 0.00000 0.00000 0.01533
6 5PY 0.00000 0.00000 0.00000 0.01533 0.00000
7 5PZ 0.00000 -1.28538 0.01695 0.00000 0.00000
8 6PX 1.46987 0.00000 0.00000 0.00000 -0.01980
9 6PY 0.00000 0.00000 0.00000 -0.01980 0.00000
10 6PZ 0.00000 1.44000 -0.02581 0.00000 0.00000
11 7PX -0.60203 0.00000 0.00000 0.00000 0.00980
12 7PY 0.00000 0.00000 0.00000 0.00980 0.00000
13 7PZ 0.00000 -0.59360 0.01052 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.01467 0.99988 0.00000 0.00000
25 10F+1 0.01237 0.00000 0.00000 0.00000 0.99992
26 10F-1 0.00000 0.00000 0.00000 0.99992 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V (A2U)--V V V (EG)--V
Eigenvalues -- 2.94062 2.94062 2.95190 2.95190 3.23291
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00044
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00389
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00114
4 4S 0.00000 0.00000 0.00000 0.00000 0.00566
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.18008
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.59712
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 1.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 1.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000
26 27 28 29 30
(T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V
Eigenvalues -- 3.23291 3.23874 3.23874 3.24079 4.12582
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 1.16624
2 2S 0.00000 0.00000 0.00000 0.00000 2.84805
3 3S 0.00000 0.00000 0.00000 0.00000 -2.45065
4 4S 0.00000 0.00000 0.00000 0.00000 -1.22047
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00013
15 8D+1 0.00000 1.18014 0.00000 0.00000 0.00000
16 8D-1 1.18014 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 1.18028 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 1.18028 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00199
20 9D+1 0.00000 -0.59871 0.00000 0.00000 0.00000
21 9D-1 -0.59871 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.60338 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.60338 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.00378
2 2S -0.12506 0.31144
3 3S 0.00918 0.07802 0.02126
4 4S -0.08045 0.22059 0.05560 0.15631
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12664
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17829
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12221
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00016 -0.00029 -0.00008 -0.00021 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00057 -0.00208 -0.00053 -0.00147 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.12664
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.25102
9 6PY 0.17829 0.00000 0.00000 0.25102
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.17206 0.00000 0.00000
12 7PY 0.12221 0.00000 0.00000 0.17206 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
26 10F-1 0.00002 0.00000 0.00000 0.00002 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11793
12 7PY 0.00000 0.11793
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00002 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00002 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.00378
2 2S -0.12506 0.31144
3 3S 0.00918 0.07802 0.02126
4 4S -0.08045 0.22059 0.05560 0.15631
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00016 -0.00029 -0.00008 -0.00021 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00057 -0.00208 -0.00053 -0.00147 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.00755
2 2S -0.02585 0.62289
3 3S 0.00949 0.11937 0.04253
4 4S -0.02373 0.36832 0.05958 0.31261
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12664
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10904
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02712
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.12664
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.25102
9 6PY 0.10904 0.00000 0.00000 0.25102
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.11605 0.00000 0.00000
12 7PY 0.02712 0.00000 0.00000 0.11605 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11793
12 7PY 0.00000 0.11793
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00003
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96747 0.98373 0.98373 0.00000
2 2S 1.08474 0.54237 0.54237 0.00000
3 3S 0.23098 0.11549 0.11549 0.00000
4 4S 0.71679 0.35839 0.35839 0.00000
5 5PX 0.26280 0.26280 0.00000 0.26280
6 5PY 0.26280 0.26280 0.00000 0.26280
7 5PZ 0.00000 0.00000 0.00000 0.00000
8 6PX 0.47610 0.47610 0.00000 0.47610
9 6PY 0.47610 0.47610 0.00000 0.47610
10 6PZ 0.00000 0.00000 0.00000 0.00000
11 7PX 0.26110 0.26110 0.00000 0.26110
12 7PY 0.26110 0.26110 0.00000 0.26110
13 7PZ 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00003 0.00001 0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 C 6.000000
Atomic-Atomic Spin Densities.
1
1 C 2.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 13.7234
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= -6.8313 YY= -6.8313 ZZ= -4.7958
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6785 YY= -0.6785 ZZ= 1.3570
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= -8.6331 YYYY= -8.6331 ZZZZ= -4.6404 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.8777 XXZZ= -2.2122 YYZZ= -2.2122
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.813488767378D+01 KE= 3.768683394428D+01
Symmetry AG KE= 3.518094271348D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 2.300309935458D-37
Symmetry B3G KE= 2.300309935459D-37
Symmetry AU KE= 6.727363697507D-41
Symmetry B1U KE= 4.697793811431D-33
Symmetry B2U KE= 1.252945615403D+00
Symmetry B3U KE= 1.252945615403D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.346482 16.057544
2 (A1G)--O -0.820173 1.532928
3 O -0.432622 1.252946
4 O -0.432622 1.252946
5 V 0.028138 0.776147
6 V 0.424859 0.932205
7 V 0.424859 0.932205
8 V 0.486928 1.300088
9 (T2G)--V 0.497341 1.357583
10 (T2G)--V 0.820513 1.092976
11 (T2G)--V 0.820513 1.093710
12 (T2G)--V 0.836200 1.093710
13 (T2G)--V 0.836200 1.096437
14 (T2G)--V 0.841844 1.096437
15 V 2.257626 5.046083
16 V 2.257626 5.046083
17 V 2.293585 5.155093
18 V 2.931695 3.424601
19 V 2.933915 3.424695
20 V 2.933915 3.424695
21 V 2.940620 3.424500
22 (A2U)--V 2.940620 3.424500
23 V 2.951899 3.424500
24 V 2.951899 3.424500
25 (EG)--V 3.232905 4.450860
26 (T2G)--V 3.232905 4.450001
27 (T2G)--V 3.238738 4.450001
28 (EG)--V 3.238738 4.447274
29 (T2G)--V 3.240791 4.447274
30 (A1G)--V 4.125821 13.223109
Total kinetic energy from orbitals= 4.019272517509D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.662782 0.662782 -1.325564
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 -1.3256 -177.878 -63.471 -59.334 0.0000 0.0000 1.0000
1 C(13) Bbb 0.6628 88.939 31.736 29.667 1.0000 0.0000 0.0000
Bcc 0.6628 88.939 31.736 29.667 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 18:13:10 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\C1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
evD.01\HF=-37.6867081\MP2=-37.7583591\MP3=-37.7737563\PUHF=-37.6867081
\PMP2-0=-37.7583591\MP4SDQ=-37.7771665\CCSD=-37.7785587\CCSD(T)=-37.78
06723\RMSD=1.134e-10\PG=OH [O(C1)]\\@
ERWIN WITH HIS PSI CAN DO
CALCULATIONS QUITE A FEW.
BUT ONE THING HAS NOT BEEN SEEN
JUST WHAT DOES PSI REALLY MEAN.
-- WALTER HUCKEL, TRANS. BY FELIX BLOCH
Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 18:13:10 2019.
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