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srDFT_G2/G09/Small_core/Atoms/vtz/S.out
Emmanuel Giner 1ceb42d8bf moved the Large_core data in an other folder
2019-03-27 13:39:18 +01:00

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Entering Gaussian System, Link 0=g09
Input=S.inp
Output=S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2437.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2438.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 12:58:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
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= 32
AtmWgt= 31.9720718
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 16.0000000
Leave Link 101 at Wed Mar 27 12:58:53 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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry S(3)
Framework group OH[O(S)]
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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:58:54 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: 13 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.7767000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1322000000D+00 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.5570000000D+00 0.1000000000D+01
There are 11 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 7 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 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 6 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
34 basis functions, 94 primitive gaussians, 39 cartesian basis functions
9 alpha electrons 7 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 Wed Mar 27 12:58:54 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= 34 RedAO= T EigKep= 7.64D-02 NBF= 9 2 2 2 1 6 6 6
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
Leave Link 302 at Wed Mar 27 12:58:54 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:58:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -397.008332243365
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
(EG) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
Leave Link 401 at Wed Mar 27 12:58:54 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=2178331.
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
LenX= 33477488 LenY= 33475526
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= 595 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= -397.487210230317
DIIS: error= 8.50D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -397.487210230317 IErMin= 1 ErrMin= 8.50D-02
ErrMax= 8.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02
IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.572 Goal= None Shift= 0.000
GapD= 0.572 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.67D-03 MaxDP=7.68D-02 OVMax= 4.84D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503201186800 Delta-E= -0.015990956483 Rises=F Damp=F
DIIS: error= 4.76D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -397.503201186800 IErMin= 2 ErrMin= 4.76D-03
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 8.74D-02
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
Coeff-Com: 0.340D-01 0.966D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.324D-01 0.968D+00
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=7.50D-04 MaxDP=8.61D-03 DE=-1.60D-02 OVMax= 1.05D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503581222375 Delta-E= -0.000380035575 Rises=F Damp=F
DIIS: error= 1.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -397.503581222375 IErMin= 3 ErrMin= 1.41D-03
ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 7.06D-04
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
Coeff-Com: -0.638D-02 0.159D+00 0.847D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.629D-02 0.157D+00 0.849D+00
Gap= 0.564 Goal= None Shift= 0.000
RMSDP=2.21D-04 MaxDP=3.95D-03 DE=-3.80D-04 OVMax= 3.90D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503611917876 Delta-E= -0.000030695500 Rises=F Damp=F
DIIS: error= 1.27D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -397.503611917876 IErMin= 4 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 4.35D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: -0.237D-03-0.178D-01 0.674D-03 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.236D-03-0.178D-01 0.673D-03 0.102D+01
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-3.07D-05 OVMax= 2.79D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503612296978 Delta-E= -0.000000379102 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -397.503612296978 IErMin= 5 ErrMin= 1.89D-05
ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 3.51D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01
Coeff: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=3.82D-06 MaxDP=5.75D-05 DE=-3.79D-07 OVMax= 6.94D-05
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503612307487 Delta-E= -0.000000010509 Rises=F Damp=F
DIIS: error= 3.07D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -397.503612307487 IErMin= 6 ErrMin= 3.07D-06
ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01
Coeff: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=6.84D-07 MaxDP=1.31D-05 DE=-1.05D-08 OVMax= 1.23D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503612307755 Delta-E= -0.000000000268 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -397.503612307755 IErMin= 7 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00
Coeff-Com: 0.126D+01
Coeff: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00
Coeff: 0.126D+01
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-2.68D-10 OVMax= 1.56D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.503612307760 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.37D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -397.503612307760 IErMin= 8 ErrMin= 1.37D-08
ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-15 BMatP= 2.43D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01
Coeff-Com: -0.160D+00 0.113D+01
Coeff: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01
Coeff: -0.160D+00 0.113D+01
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=3.23D-09 MaxDP=5.18D-08 DE=-4.72D-12 OVMax= 3.26D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -397.503612308 A.U. after 8 cycles
NFock= 8 Conv=0.32D-08 -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= 3.975062913552D+02 PE=-9.469056942074D+02 EE= 1.518957905444D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 12:58:55 2019, MaxMem= 33554432 cpu: 0.5
(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= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 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 1.04D-05
Largest core mixing into a valence orbital is 5.40D-06
Largest valence mixing into a core orbital is 1.10D-05
Largest core mixing into a valence orbital is 5.90D-06
Range of M.O.s used for correlation: 2 34
NBasis= 34 NAE= 9 NBE= 7 NFC= 1 NFV= 0
NROrb= 33 NOA= 8 NOB= 6 NVA= 25 NVB= 27
Singles contribution to E2= -0.3609151590D-02
Leave Link 801 at Wed Mar 27 12:58:56 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= 8 LenV= 33295530
LASXX= 14810 LTotXX= 14810 LenRXX= 14810
LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920
NonZer= 228888 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 941626
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 6 LenV= 33295530
LASXX= 11807 LTotXX= 11807 LenRXX= 154440
LTotAB= 7934 MaxLAS= 154440 LenRXY= 7934
NonZer= 171666 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 883270
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1058681199D-01 E2= -0.2882516720D-01
alpha-beta T2 = 0.3956041115D-01 E2= -0.1154036625D+00
beta-beta T2 = 0.1932108259D-02 E2= -0.8622373598D-02
ANorm= 0.1026863622D+01
E2 = -0.1564603549D+00 EUMP2 = -0.39766007266266D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.39750361231D+03 E(PMP2)= -0.39766007266D+03
Leave Link 804 at Wed Mar 27 12:58:57 2019, MaxMem= 33554432 cpu: 1.1
(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=2123824.
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= 595 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= 140
NAB= 48 NAA= 28 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
MP4(R+Q)= 0.22521194D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7206377D-02 conv= 1.00D-05.
RLE energy= -0.1529651730
E3= -0.19005432D-01 EROMP3= -0.39767907809D+03
E4(SDQ)= -0.14769707D-02 ROMP4(SDQ)= -0.39768055507D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15288304 E(Corr)= -397.65649535
NORM(A)= 0.10252619D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.6673191D-01 conv= 1.00D-05.
RLE energy= -0.1562493185
DE(Corr)= -0.17144548 E(CORR)= -397.67505779 Delta=-1.86D-02
NORM(A)= 0.10266676D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.4347071D-01 conv= 1.00D-05.
RLE energy= -0.1839461731
DE(Corr)= -0.17212368 E(CORR)= -397.67573598 Delta=-6.78D-04
NORM(A)= 0.10412529D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 5.2843367D-02 conv= 1.00D-05.
RLE energy= -0.1743846037
DE(Corr)= -0.17789175 E(CORR)= -397.68150406 Delta=-5.77D-03
NORM(A)= 0.10358441D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.5105695D-02 conv= 1.00D-05.
RLE energy= -0.1763600696
DE(Corr)= -0.17605818 E(CORR)= -397.67967049 Delta= 1.83D-03
NORM(A)= 0.10370026D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.2677815D-03 conv= 1.00D-05.
RLE energy= -0.1765048632
DE(Corr)= -0.17647875 E(CORR)= -397.68009106 Delta=-4.21D-04
NORM(A)= 0.10370867D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.4271317D-04 conv= 1.00D-05.
RLE energy= -0.1765113509
DE(Corr)= -0.17650969 E(CORR)= -397.68012200 Delta=-3.09D-05
NORM(A)= 0.10370904D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 4.6171064D-05 conv= 1.00D-05.
RLE energy= -0.1765107314
DE(Corr)= -0.17651086 E(CORR)= -397.68012316 Delta=-1.17D-06
NORM(A)= 0.10370902D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.3994425D-05 conv= 1.00D-05.
RLE energy= -0.1765108869
DE(Corr)= -0.17651085 E(CORR)= -397.68012316 Delta= 5.99D-09
NORM(A)= 0.10370903D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 2.8846373D-06 conv= 1.00D-05.
RLE energy= -0.1765108788
DE(Corr)= -0.17651088 E(CORR)= -397.68012319 Delta=-2.94D-08
NORM(A)= 0.10370903D+01
CI/CC converged in 10 iterations to DelEn=-2.94D-08 Conv= 1.00D-07 ErrA1= 2.88D-06 Conv= 1.00D-05
Largest amplitude= 5.91D-02
Time for triples= 24.58 seconds.
T4(CCSD)= -0.54164447D-02
T5(CCSD)= -0.30105113D-04
CCSD(T)= -0.39768556974D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:00:12 2019, MaxMem= 33554432 cpu: 28.0
(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) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (?B) (T2G) (?B) (T2G) (T2G) (?B)
(T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (A2U) (?A)
(?A) (?A) (?A) (?A) (?A) (?A) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334
Alpha occ. eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245
Alpha virt. eigenvalues -- 0.39606 0.39606 0.42605 0.46316 0.46589
Alpha virt. eigenvalues -- 0.46589 0.50236 0.50236 0.51222 1.75422
Alpha virt. eigenvalues -- 1.75422 1.79048 1.79048 1.80229 1.85125
Alpha virt. eigenvalues -- 1.85125 1.88357 1.88357 1.90235 1.90235
Alpha virt. eigenvalues -- 1.90836 2.19662 2.19662 2.24103 3.61910
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334
1 1 S 1S 0.99925 -0.27691 0.00000 0.00000 0.00000
2 2S 0.00316 0.98702 0.00000 0.00000 0.00000
3 3S 0.00027 -0.00812 0.00000 0.00000 0.00000
4 4S -0.00062 0.06882 0.00000 0.00000 0.00000
5 5S -0.00008 0.00213 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.97056
7 6PY 0.00000 0.00000 0.97234 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.97056 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00579
10 7PY 0.00000 0.00000 -0.00454 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.00579 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06305
13 8PY 0.00000 0.00000 0.05914 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.06305 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00208
16 9PY 0.00000 0.00000 0.00139 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00208 0.00000
18 10D 0 0.00000 -0.00022 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.00039 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00034 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00001 0.00059 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00009 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00004
30 12F-1 0.00000 0.00000 0.00011 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00012 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00015
34 12F-3 0.00000 0.00000 0.00014 0.00000 0.00000
6 7 8 9 10
(A1G)--O O O O V
Eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 0.39606
1 1 S 1S 0.08034 0.00000 0.00000 0.00000 0.00000
2 2S -0.30412 0.00000 0.00000 0.00000 0.00000
3 3S 0.61564 0.00000 0.00000 0.00000 0.00000
4 4S 0.08270 0.00000 0.00000 0.00000 0.00000
5 5S 0.39376 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.25097 0.13044
7 6PY 0.00000 -0.24425 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.25097 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.58966 -1.15658
10 7PY 0.00000 0.54281 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.58966 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.22823 -0.02614
13 8PY 0.00000 0.22846 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.22823 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.33848 1.38878
16 9PY 0.00000 0.39291 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.33848 0.00000 0.00000
18 10D 0 -0.00267 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00462 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00013 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00023 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00876 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00358 -0.00129
30 12F-1 0.00000 0.00487 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.01131 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.01386 -0.00499
34 12F-3 0.00000 0.00629 0.00000 0.00000 0.00000
11 12 13 14 15
V V V (T2G)--V V
Eigenvalues -- 0.39606 0.42605 0.46316 0.46589 0.46589
1 1 S 1S 0.00000 0.00000 -0.09139 0.00000 0.00000
2 2S 0.00000 0.00000 -0.17100 0.00000 0.00000
3 3S 0.00000 0.00000 -1.80138 0.00000 0.00000
4 4S 0.00000 0.00000 -0.03961 0.00000 0.00000
5 5S 0.00000 0.00000 1.95874 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.14007 0.00000 0.00000 0.00000
8 6PZ 0.13044 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -1.17609 0.00000 0.00000 0.00000
11 7PZ -1.15658 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.03769 0.00000 0.00000 0.00000
14 8PZ -0.02614 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.37354 0.00000 0.00000 0.00000
17 9PZ 1.38878 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.03562 0.00000 0.78808
19 10D+1 0.00000 0.00000 0.00000 0.91000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.06170 0.00000 -0.45500
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00465 0.00000 0.12142
24 11D+1 0.00000 0.00000 0.00000 0.14021 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00806 0.00000 -0.07010
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00315 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.00384 0.00000 0.00000 0.00000
31 12F+2 -0.00407 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.00495 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (T2G)--V V (T2G)--V V
Eigenvalues -- 0.50236 0.50236 0.51222 1.75422 1.75422
1 1 S 1S 0.00000 0.00000 0.00632 0.00000 0.00000
2 2S 0.00000 0.00000 0.01496 0.00000 0.00000
3 3S 0.00000 0.00000 0.12701 0.00000 0.00000
4 4S 0.00000 0.00000 -0.00499 0.00000 0.00000
5 5S 0.00000 0.00000 -0.12757 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.45398 0.00000 -0.73723
19 10D+1 0.00000 0.00000 0.00000 -0.85128 0.00000
20 10D-1 0.00000 0.91071 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.78631 0.00000 0.42564
22 10D-2 0.91071 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.07006 0.00000 1.07230
24 11D+1 0.00000 0.00000 0.00000 1.23819 0.00000
25 11D-1 0.00000 0.13916 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.12134 0.00000 -0.61909
27 11D-2 0.13916 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T2G)--V (T2G)--V V V V
Eigenvalues -- 1.79048 1.79048 1.80229 1.85125 1.85125
1 1 S 1S 0.00000 0.00000 -0.00128 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00885 0.00000 0.00000
3 3S 0.00000 0.00000 -0.03544 0.00000 0.00000
4 4S 0.00000 0.00000 0.00804 0.00000 0.00000
5 5S 0.00000 0.00000 0.03212 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.42522 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.85051 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.73651 0.00000 0.00000
22 10D-2 -0.85051 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.61908 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 1.23830 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 1.07228 0.00000 0.00000
27 11D-2 1.23830 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.79057 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.96825
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.61237 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.25000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(A2U)--V V V V V
Eigenvalues -- 1.88357 1.88357 1.90235 1.90235 1.90836
1 1 S 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.01591 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01669
8 6PZ 0.00000 0.00000 0.01591 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.02052 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.03007
11 7PZ 0.00000 0.00000 0.02052 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.03807 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04346
14 8PZ 0.00000 0.00000 -0.03807 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.01046 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00981
17 9PZ 0.00000 0.00000 -0.01046 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.61220 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.24993 0.00000
30 12F-1 0.00000 0.79057 0.00000 0.00000 0.61220
31 12F+2 0.00000 0.00000 0.79035 0.00000 0.00000
32 12F-2 1.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.96797 0.00000
34 12F-3 0.00000 -0.61237 0.00000 0.00000 0.79034
31 32 33 34
V V V (A1G)--V
Eigenvalues -- 2.19662 2.19662 2.24103 3.61910
1 1 S 1S 0.00000 0.00000 0.00000 -0.00214
2 2S 0.00000 0.00000 0.00000 -2.52990
3 3S 0.00000 0.00000 0.00000 -3.46950
4 4S 0.00000 0.00000 0.00000 3.67116
5 5S 0.00000 0.00000 0.00000 1.42802
6 6PX 0.64861 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.64648 0.00000
8 6PZ 0.00000 0.64861 0.00000 0.00000
9 7PX 1.92004 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 1.92188 0.00000
11 7PZ 0.00000 1.92004 0.00000 0.00000
12 8PX -1.90578 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -1.90557 0.00000
14 8PZ 0.00000 -1.90578 0.00000 0.00000
15 9PX -0.70204 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.70368 0.00000
17 9PZ 0.00000 -0.70204 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00200
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00346
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.00132
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.00229
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.01113 0.00000 0.00000
29 12F+1 -0.00455 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 -0.01330 0.00000
31 12F+2 0.00000 -0.01437 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.01760 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.01717 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08163
2 2S -0.29459 1.06670
3 3S 0.05198 -0.19525 0.37908
4 4S -0.01304 0.04277 0.05036 0.01158
5 5S 0.03096 -0.11765 0.24240 0.03271 0.15505
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00015 0.00059 -0.00164 -0.00024 -0.00105
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00026 0.00102 -0.00284 -0.00041 -0.00182
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00008 0.00029 0.00008 0.00003 0.00005
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00014 0.00051 0.00014 0.00006 0.00009
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00497
7 6PY 0.00000 1.00511
8 6PZ 0.00000 0.00000 1.00497
9 7PX -0.15361 0.00000 0.00000 0.34773
10 7PY 0.00000 -0.13700 0.00000 0.00000 0.29467
11 7PZ 0.00000 0.00000 -0.15361 0.00000 0.00000
12 8PX 0.00392 0.00000 0.00000 0.13421 0.00000
13 8PY 0.00000 0.00170 0.00000 0.00000 0.12374
14 8PZ 0.00000 0.00000 0.00392 0.00000 0.00000
15 9PX -0.08293 0.00000 0.00000 0.19958 0.00000
16 9PY 0.00000 -0.09462 0.00000 0.00000 0.21327
17 9PZ 0.00000 0.00000 -0.08293 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00211 0.00000 0.00000
29 12F+1 -0.00086 0.00000 0.00000 0.00211 0.00000
30 12F-1 0.00000 -0.00108 0.00000 0.00000 0.00264
31 12F+2 0.00000 0.00000 -0.00272 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.00333 0.00000 0.00000 0.00817 0.00000
34 12F-3 0.00000 -0.00140 0.00000 0.00000 0.00341
11 12 13 14 15
11 7PZ 0.34773
12 8PX 0.00000 0.05606
13 8PY 0.00000 0.00000 0.05569
14 8PZ 0.13421 0.00000 0.00000 0.05606
15 9PX 0.00000 0.07738 0.00000 0.00000 0.11458
16 9PY 0.00000 0.00000 0.08985 0.00000 0.00000
17 9PZ 0.19958 0.00000 0.00000 0.07738 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00517 0.00000 0.00000 0.00201 0.00000
29 12F+1 0.00000 0.00082 0.00000 0.00000 0.00121
30 12F-1 0.00000 0.00000 0.00112 0.00000 0.00000
31 12F+2 0.00667 0.00000 0.00000 0.00259 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00317 0.00000 0.00000 0.00469
34 12F-3 0.00000 0.00000 0.00144 0.00000 0.00000
16 17 18 19 20
16 9PY 0.15438
17 9PZ 0.00000 0.11458
18 10D 0 0.00000 0.00000 0.00001
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00297 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00191 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00383 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00247 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00002
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00008
29 12F+1 0.00000 0.00000 0.00000 0.00001
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002
31 12F+2 0.00000 0.00000 0.00010 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00005 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00003
31 32 33 34
31 12F+2 0.00013
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00019
34 12F-3 0.00000 0.00000 0.00000 0.00004
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08163
2 2S -0.29459 1.06670
3 3S 0.05198 -0.19525 0.37908
4 4S -0.01304 0.04277 0.05036 0.01158
5 5S 0.03096 -0.11765 0.24240 0.03271 0.15505
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00015 0.00059 -0.00164 -0.00024 -0.00105
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00026 0.00102 -0.00284 -0.00041 -0.00182
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00008 0.00029 0.00008 0.00003 0.00005
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00014 0.00051 0.00014 0.00006 0.00009
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.94199
7 6PY 0.00000 1.00511
8 6PZ 0.00000 0.00000 0.94199
9 7PX -0.00562 0.00000 0.00000 0.00003
10 7PY 0.00000 -0.13700 0.00000 0.00000 0.29467
11 7PZ 0.00000 0.00000 -0.00562 0.00000 0.00000
12 8PX 0.06119 0.00000 0.00000 -0.00037 0.00000
13 8PY 0.00000 0.00170 0.00000 0.00000 0.12374
14 8PZ 0.00000 0.00000 0.06119 0.00000 0.00000
15 9PX 0.00201 0.00000 0.00000 -0.00001 0.00000
16 9PY 0.00000 -0.09462 0.00000 0.00000 0.21327
17 9PZ 0.00000 0.00000 0.00201 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00009 0.00000 0.00000
29 12F+1 0.00004 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.00108 0.00000 0.00000 0.00264
31 12F+2 0.00000 0.00000 0.00012 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00014 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.00140 0.00000 0.00000 0.00341
11 12 13 14 15
11 7PZ 0.00003
12 8PX 0.00000 0.00398
13 8PY 0.00000 0.00000 0.05569
14 8PZ -0.00037 0.00000 0.00000 0.00398
15 9PX 0.00000 0.00013 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.08985 0.00000 0.00000
17 9PZ -0.00001 0.00000 0.00000 0.00013 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00001 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00112 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00001 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00001 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00144 0.00000 0.00000
16 17 18 19 20
16 9PY 0.15438
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00001
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00191 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00247 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00002
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00003
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00004
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16325
2 2S -0.15799 2.13341
3 3S -0.00407 -0.05695 0.75817
4 4S -0.00350 0.06179 0.07100 0.02315
5 5S 0.00227 -0.06061 0.41524 0.03874 0.31011
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.94696
7 6PY 0.00000 2.01021
8 6PZ 0.00000 0.00000 1.94696
9 7PX -0.02406 0.00000 0.00000 0.34776
10 7PY 0.00000 -0.04141 0.00000 0.00000 0.58934
11 7PZ 0.00000 0.00000 -0.02406 0.00000 0.00000
12 8PX 0.02976 0.00000 0.00000 0.09810 0.00000
13 8PY 0.00000 0.00156 0.00000 0.00000 0.18138
14 8PZ 0.00000 0.00000 0.02976 0.00000 0.00000
15 9PX -0.00457 0.00000 0.00000 0.14146 0.00000
16 9PY 0.00000 -0.01068 0.00000 0.00000 0.30236
17 9PZ 0.00000 0.00000 -0.00457 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.34776
12 8PX 0.00000 0.06004
13 8PY 0.00000 0.00000 0.11138
14 8PZ 0.09810 0.00000 0.00000 0.06004
15 9PX 0.00000 0.02454 0.00000 0.00000 0.11458
16 9PY 0.00000 0.00000 0.05688 0.00000 0.00000
17 9PZ 0.14146 0.00000 0.00000 0.02454 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.30877
17 9PZ 0.00000 0.11458
18 10D 0 0.00000 0.00000 0.00001
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00004
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00008
29 12F+1 0.00000 0.00000 0.00000 0.00001
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00013
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00019
34 12F-3 0.00000 0.00000 0.00000 0.00008
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.91966 0.95983 0.95983 0.00000
3 3S 1.18339 0.59170 0.59170 0.00000
4 4S 0.19118 0.09559 0.09559 0.00000
5 5S 0.70575 0.35288 0.35288 0.00000
6 6PX 1.94809 0.97887 0.96922 0.00965
7 6PY 1.95968 0.97984 0.97984 0.00000
8 6PZ 1.94809 0.97887 0.96922 0.00965
9 7PX 0.56326 0.56435 -0.00109 0.56544
10 7PY 1.03167 0.51583 0.51583 0.00000
11 7PZ 0.56326 0.56435 -0.00109 0.56544
12 8PX 0.21243 0.18071 0.03172 0.14900
13 8PY 0.35120 0.17560 0.17560 0.00000
14 8PZ 0.21243 0.18071 0.03172 0.14900
15 9PX 0.27601 0.27586 0.00015 0.27571
16 9PY 0.65733 0.32866 0.32866 0.00000
17 9PZ 0.27601 0.27586 0.00015 0.27571
18 10D 0 0.00001 0.00001 0.00001 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00004 0.00002 0.00002 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00008 0.00008 0.00000 0.00008
29 12F+1 0.00001 0.00001 0.00000 0.00001
30 12F-1 0.00005 0.00002 0.00002 0.00000
31 12F+2 0.00013 0.00013 0.00000 0.00013
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00019 0.00019 0.00000 0.00019
34 12F-3 0.00008 0.00004 0.00004 0.00000
Condensed to atoms (all electrons):
1
1 S 16.000000
Atomic-Atomic Spin Densities.
1
1 S 2.000000
Mulliken charges and spin densities:
1 2
1 S 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 S 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 29.0529
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= -12.0639 YY= -14.9494 ZZ= -12.0639
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9619 YY= -1.9237 ZZ= 0.9619
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= -14.7629 YYYY= -22.0324 ZZZZ= -14.7629 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.1314 XXZZ= -4.9210 YYZZ= -6.1314
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-9.469056940895D+02 KE= 3.975062913552D+02
Symmetry AG KE= 2.847428154035D+02
Symmetry B1G KE= 2.875465711354D-37
Symmetry B2G KE=-1.279400797746D-54
Symmetry B3G KE= 2.875465711354D-37
Symmetry AU KE= 4.812441754763D-36
Symmetry B1U KE= 3.700618917672D+01
Symmetry B2U KE= 3.875109759826D+01
Symmetry B3U KE= 3.700618917672D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -92.011379 121.181704
2 (A1G)--O -9.011736 18.722406
3 (T1U)--O -6.703287 17.626378
4 (T1U)--O -6.703287 17.576114
5 (T1U)--O -6.683344 17.576114
6 (A1G)--O -0.984106 2.467298
7 O -0.479742 1.749171
8 O -0.479742 1.853961
9 O -0.422453 1.853961
10 V 0.396059 1.136057
11 V 0.396059 1.136057
12 V 0.426049 1.227653
13 V 0.463162 1.915021
14 (T2G)--V 0.465891 1.051803
15 V 0.465891 1.051803
16 (T2G)--V 0.502362 1.050761
17 (T2G)--V 0.502362 1.050761
18 V 0.512219 1.056052
19 (T2G)--V 1.754217 3.294101
20 V 1.754217 3.294101
21 (T2G)--V 1.790481 3.295143
22 (T2G)--V 1.790481 3.295143
23 V 1.802293 3.294627
24 V 1.851247 2.506500
25 V 1.851247 2.506500
26 (A2U)--V 1.883566 2.506500
27 V 1.883566 2.506500
28 V 1.902353 2.509848
29 V 1.902353 2.509848
30 V 1.908363 2.510238
31 V 2.196616 7.659032
32 V 2.196616 7.659032
33 V 2.241031 7.621571
34 (A1G)--V 3.619103 11.658469
Total kinetic energy from orbitals= 4.012142127782D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.979029 -3.958058 1.979029
--------------------------------------------------------
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 -3.9581 -162.277 -57.904 -54.130 0.0000 1.0000 0.0000
1 S(33) Bbb 1.9790 81.138 28.952 27.065 0.0000 0.0000 1.0000
Bcc 1.9790 81.138 28.952 27.065 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\S1(3)\LOOS\27-Mar-2019\
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\
0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5036123\MP2=-397.6600727\MP3=-
397.6790781\PUHF=-397.5036123\PMP2-0=-397.6600727\MP4SDQ=-397.6805551\
CCSD=-397.6801232\CCSD(T)=-397.6855697\RMSD=3.231e-09\PG=OH [O(S1)]\\@
BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT
THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT.
THE WISE, FOR CURE, ON EXERCISE DEPEND;
GOD NEVER MADE HIS WORK FOR MAN TO MEND.
-- JOHN DRYDEN (1631-1700)
Job cpu time: 0 days 0 hours 0 minutes 31.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:00:13 2019.
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