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srDFT_G2/G09/Large_core/Molecules/vtz/CS.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=CS.inp
Output=CS.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191042.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191043.
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
26-Mar-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 Tue Mar 26 21:56:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
S 1 CS
Variables:
CS 1.54093
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 12 32
AtmWgt= 12.0000000 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 16.0000000
Leave Link 101 at Tue Mar 26 21:56:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.540932
---------------------------------------------------------------------
Stoichiometry CS
Framework group C*V[C*(CS)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.120678
2 16 0 0.000000 0.000000 0.420254
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
Leave Link 202 at Tue Mar 26 21:56:36 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: 16 primitive shells out of 86 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
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 -2.117774379459
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 -2.117774379459
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459
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 -2.117774379459
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.117774379459
0.7610000000D+00 0.1000000000D+01
Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.794165392297
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 S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.794165392297
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 S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.794165392297
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 S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.794165392297
0.7767000000D+00 0.1000000000D+01
Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.794165392297
0.1322000000D+00 0.1000000000D+01
Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.794165392297
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 S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.794165392297
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 S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.794165392297
0.8688000000D+00 0.1000000000D+01
Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.794165392297
0.1098000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.794165392297
0.2690000000D+00 0.1000000000D+01
Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.794165392297
0.8190000000D+00 0.1000000000D+01
Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.794165392297
0.5570000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
There are 28 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 15 symmetry adapted basis functions of B1 symmetry.
There are 15 symmetry adapted basis functions of B2 symmetry.
64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 32.9677148309 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0
(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= 64 RedAO= T EigKep= 3.60D-03 NBF= 28 6 15 15
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
Leave Link 302 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0
(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= -434.971076498169
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI)
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI)
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 21:56:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4195482.
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
LenX= 32390381 LenY= 32384464
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -435.212483832544
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -435.212483832544 IErMin= 1 ErrMin= 5.05D-02
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 2.29D-01
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.451 Goal= None Shift= 0.000
GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.00D-03 MaxDP=1.02D-01 OVMax= 2.47D-01
Cycle 2 Pass 1 IDiag 1:
E= -435.265015384843 Delta-E= -0.052531552299 Rises=F Damp=F
DIIS: error= 4.70D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -435.265015384843 IErMin= 2 ErrMin= 4.70D-02
ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 2.29D-01
IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01
Coeff-Com: 0.333D+00 0.667D+00
Coeff-En: 0.353D+00 0.647D+00
Coeff: 0.342D+00 0.658D+00
Gap= 0.504 Goal= None Shift= 0.000
RMSDP=4.01D-03 MaxDP=1.16D-01 DE=-5.25D-02 OVMax= 1.27D-01
Cycle 3 Pass 1 IDiag 1:
E= -435.346045938301 Delta-E= -0.081030553459 Rises=F Damp=F
DIIS: error= 1.31D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -435.346045938301 IErMin= 3 ErrMin= 1.31D-02
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 7.82D-02
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
Coeff-Com: -0.380D-01 0.151D+00 0.887D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.330D-01 0.131D+00 0.902D+00
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=8.05D-04 MaxDP=1.37D-02 DE=-8.10D-02 OVMax= 4.12D-02
Cycle 4 Pass 1 IDiag 1:
E= -435.351874505275 Delta-E= -0.005828566974 Rises=F Damp=F
DIIS: error= 3.53D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -435.351874505275 IErMin= 4 ErrMin= 3.53D-03
ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 4.26D-03
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02
Coeff-Com: 0.686D-02-0.103D+00-0.179D+00 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.662D-02-0.995D-01-0.173D+00 0.127D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=4.04D-04 MaxDP=1.31D-02 DE=-5.83D-03 OVMax= 1.15D-02
Cycle 5 Pass 1 IDiag 1:
E= -435.352346216135 Delta-E= -0.000471710860 Rises=F Damp=F
DIIS: error= 8.89D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -435.352346216135 IErMin= 5 ErrMin= 8.89D-04
ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.10D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03
Coeff-Com: 0.866D-04 0.114D-01-0.219D-02-0.363D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.859D-04 0.113D-01-0.217D-02-0.360D+00 0.135D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.18D-04 MaxDP=2.66D-03 DE=-4.72D-04 OVMax= 3.88D-03
Cycle 6 Pass 1 IDiag 1:
E= -435.352382889400 Delta-E= -0.000036673264 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -435.352382889400 IErMin= 6 ErrMin= 2.11D-04
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.12D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
Coeff-Com: -0.451D-03 0.868D-02 0.172D-01-0.107D+00-0.445D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.450D-03 0.867D-02 0.172D-01-0.107D+00-0.444D-01 0.113D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=2.62D-05 MaxDP=3.96D-04 DE=-3.67D-05 OVMax= 1.01D-03
Cycle 7 Pass 1 IDiag 1:
E= -435.352385645951 Delta-E= -0.000002756552 Rises=F Damp=F
DIIS: error= 5.35D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -435.352385645951 IErMin= 7 ErrMin= 5.35D-05
ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 8.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00
Coeff-Com: 0.132D+01
Coeff: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00
Coeff: 0.132D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=8.41D-06 MaxDP=1.05D-04 DE=-2.76D-06 OVMax= 3.24D-04
Cycle 8 Pass 1 IDiag 1:
E= -435.352385865945 Delta-E= -0.000000219993 Rises=F Damp=F
DIIS: error= 4.59D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -435.352385865945 IErMin= 8 ErrMin= 4.59D-06
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 6.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01
Coeff-Com: -0.257D-01 0.105D+01
Coeff: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01
Coeff: -0.257D-01 0.105D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=9.22D-07 MaxDP=1.35D-05 DE=-2.20D-07 OVMax= 2.90D-05
Cycle 9 Pass 1 IDiag 1:
E= -435.352385867950 Delta-E= -0.000000002005 Rises=F Damp=F
DIIS: error= 1.10D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -435.352385867950 IErMin= 9 ErrMin= 1.10D-06
ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 9.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01
Coeff-Com: -0.372D-01-0.116D+00 0.114D+01
Coeff: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01
Coeff: -0.372D-01-0.116D+00 0.114D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=2.03D-07 MaxDP=4.14D-06 DE=-2.01D-09 OVMax= 5.30D-06
Cycle 10 Pass 1 IDiag 1:
E= -435.352385868015 Delta-E= -0.000000000065 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -435.352385868015 IErMin=10 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 3.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02
Coeff-Com: 0.573D-02 0.121D-01-0.204D+00 0.119D+01
Coeff: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02
Coeff: 0.573D-02 0.121D-01-0.204D+00 0.119D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.61D-08 MaxDP=2.56D-07 DE=-6.54D-11 OVMax= 3.92D-07
Cycle 11 Pass 1 IDiag 1:
E= -435.352385868014 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.52D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -435.352385868015 IErMin=11 ErrMin= 1.52D-08
ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 3.88D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03
Coeff-Com: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01
Coeff: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03
Coeff: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=3.09D-09 MaxDP=4.12D-08 DE= 9.09D-13 OVMax= 8.14D-08
SCF Done: E(ROHF) = -435.352385868 A.U. after 11 cycles
NFock= 11 Conv=0.31D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.352786371745D+02 PE=-1.100718821154D+03 EE= 1.971200832809D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 21:56:40 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.10D-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 4.79D-04
Largest core mixing into a valence orbital is 1.25D-04
Largest valence mixing into a core orbital is 4.79D-04
Largest core mixing into a valence orbital is 1.25D-04
Range of M.O.s used for correlation: 7 64
NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
Singles contribution to E2= -0.5138404312D-15
Leave Link 801 at Tue Mar 26 21:56:41 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33237683
LASXX= 116060 LTotXX= 116060 LenRXX= 116060
LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2690282
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33237683
LASXX= 116060 LTotXX= 116060 LenRXX= 804750
LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2678033
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1856710370D-01 E2= -0.3735236981D-01
alpha-beta T2 = 0.1042884431D+00 E2= -0.2284645265D+00
beta-beta T2 = 0.1856710370D-01 E2= -0.3735236981D-01
ANorm= 0.1068373835D+01
E2 = -0.3031692661D+00 EUMP2 = -0.43565555513413D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43535238587D+03 E(PMP2)= -0.43565555513D+03
Leave Link 804 at Tue Mar 26 21:56:43 2019, MaxMem= 33554432 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=4112034.
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.23932018D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1037631D-01 conv= 1.00D-05.
RLE energy= -0.2917999517
E3= -0.12119724D-01 EROMP3= -0.43566767486D+03
E4(SDQ)= -0.57887290D-02 ROMP4(SDQ)= -0.43567346359D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29135697 E(Corr)= -435.64374284
NORM(A)= 0.10624083D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.1798065D-01 conv= 1.00D-05.
RLE energy= -0.2957756631
DE(Corr)= -0.30316987 E(CORR)= -435.65555574 Delta=-1.18D-02
NORM(A)= 0.10640739D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.8997616D-01 conv= 1.00D-05.
RLE energy= -0.3061070251
DE(Corr)= -0.30796185 E(CORR)= -435.66034772 Delta=-4.79D-03
NORM(A)= 0.10701391D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0566377D-01 conv= 1.00D-05.
RLE energy= -0.3165109309
DE(Corr)= -0.31084788 E(CORR)= -435.66323375 Delta=-2.89D-03
NORM(A)= 0.10805328D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.8052164D-02 conv= 1.00D-05.
RLE energy= -0.3195541010
DE(Corr)= -0.31757799 E(CORR)= -435.66996386 Delta=-6.73D-03
NORM(A)= 0.10845528D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2528514D-02 conv= 1.00D-05.
RLE energy= -0.3190420121
DE(Corr)= -0.31933640 E(CORR)= -435.67172227 Delta=-1.76D-03
NORM(A)= 0.10841861D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0330634D-03 conv= 1.00D-05.
RLE energy= -0.3190125142
DE(Corr)= -0.31899710 E(CORR)= -435.67138297 Delta= 3.39D-04
NORM(A)= 0.10842423D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.9654426D-04 conv= 1.00D-05.
RLE energy= -0.3190190769
DE(Corr)= -0.31902326 E(CORR)= -435.67140913 Delta=-2.62D-05
NORM(A)= 0.10842424D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.4385539D-04 conv= 1.00D-05.
RLE energy= -0.3190171745
DE(Corr)= -0.31901550 E(CORR)= -435.67140136 Delta= 7.76D-06
NORM(A)= 0.10842418D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.9676568D-05 conv= 1.00D-05.
RLE energy= -0.3190167697
DE(Corr)= -0.31901680 E(CORR)= -435.67140266 Delta=-1.30D-06
NORM(A)= 0.10842412D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.6712817D-05 conv= 1.00D-05.
RLE energy= -0.3190170038
DE(Corr)= -0.31901664 E(CORR)= -435.67140251 Delta= 1.59D-07
NORM(A)= 0.10842422D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.9751057D-06 conv= 1.00D-05.
RLE energy= -0.3190170137
DE(Corr)= -0.31901700 E(CORR)= -435.67140286 Delta=-3.59D-07
NORM(A)= 0.10842423D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2922922D-06 conv= 1.00D-05.
RLE energy= -0.3190170052
DE(Corr)= -0.31901697 E(CORR)= -435.67140284 Delta= 2.34D-08
NORM(A)= 0.10842424D+01
CI/CC converged in 13 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
Largest amplitude= 9.25D-02
Time for triples= 98.89 seconds.
T4(CCSD)= -0.22983351D-01
T5(CCSD)= 0.16951333D-02
CCSD(T)= -0.43569269106D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 22:33:01 2019, MaxMem= 33554432 cpu: 106.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI)
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535
Alpha occ. eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076
Alpha occ. eigenvalues -- -0.46076
Alpha virt. eigenvalues -- 0.06025 0.06025 0.20887 0.35407 0.39057
Alpha virt. eigenvalues -- 0.39057 0.43812 0.49637 0.49637 0.51210
Alpha virt. eigenvalues -- 0.51210 0.55563 0.64102 0.64102 0.76706
Alpha virt. eigenvalues -- 0.91491 0.91491 1.12004 1.21360 1.21360
Alpha virt. eigenvalues -- 1.31555 1.78414 1.78414 1.79187 1.79187
Alpha virt. eigenvalues -- 1.89227 1.89227 1.93714 1.95795 1.95795
Alpha virt. eigenvalues -- 2.07582 2.16674 2.16674 2.24305 2.24305
Alpha virt. eigenvalues -- 2.54484 2.54484 2.76192 2.79274 2.95439
Alpha virt. eigenvalues -- 2.95439 3.17011 3.17011 3.33110 3.33110
Alpha virt. eigenvalues -- 3.46379 3.46379 3.62479 3.78937 3.87651
Alpha virt. eigenvalues -- 3.87651 4.19253 7.77365
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535
1 1 C 1S -0.00001 0.97935 -0.00040 0.00056 0.00000
2 2S -0.00007 -0.00953 0.00063 -0.00140 0.00000
3 3S 0.00001 0.04001 0.00000 -0.00033 0.00000
4 4S 0.00003 0.00041 -0.00181 -0.00384 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004
7 5PZ 0.00000 0.00286 0.00025 -0.00049 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00053
10 6PZ -0.00005 -0.00303 0.00032 -0.00198 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00021
13 7PZ 0.00001 -0.00039 -0.00070 -0.00202 0.00000
14 8D 0 0.00000 0.00059 0.00007 -0.00006 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 0.00004
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 -0.00001 -0.00102 0.00004 -0.00068 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 0.00050
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 0.00001 -0.00018 0.00000 0.00011 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 0.00007
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
31 2 S 1S 0.99924 0.00002 -0.27687 0.00002 0.00000
32 2S 0.00325 0.00068 0.98591 0.00012 0.00000
33 3S 0.00033 0.00205 -0.00872 -0.00096 0.00000
34 4S -0.00069 -0.00057 0.06995 -0.00072 0.00000
35 5S -0.00010 0.00151 0.00424 0.00484 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97100
38 6PZ -0.00004 -0.00001 0.00061 0.97073 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00605
41 7PZ -0.00008 -0.00265 -0.00017 -0.00712 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.06223
44 8PZ 0.00005 -0.00010 -0.00023 0.06267 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00190
47 9PZ 0.00002 -0.00047 -0.00095 -0.00018 0.00000
48 10D 0 0.00003 0.00097 0.00030 0.00134 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00028
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00036 0.00009 -0.00035 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 -0.00001 0.00001 -0.00016 0.00004 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00008
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076
1 1 C 1S 0.00000 -0.12379 0.13748 -0.08709 0.00000
2 2S 0.00000 0.29269 -0.36605 0.23743 0.00000
3 3S 0.00000 0.06795 -0.09110 0.06419 0.00000
4 4S 0.00000 0.09107 -0.21729 0.37790 0.00000
5 5PX -0.00004 0.00000 0.00000 0.00000 0.14412
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.09840 0.00107 -0.26652 0.00000
8 6PX 0.00053 0.00000 0.00000 0.00000 0.20470
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.12190 0.00574 -0.32665 0.00000
11 7PX -0.00021 0.00000 0.00000 0.00000 0.11753
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.01663 0.01818 -0.17277 0.00000
14 8D 0 0.00000 0.01768 -0.00485 -0.01783 0.00000
15 8D+1 0.00004 0.00000 0.00000 0.00000 0.01765
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 0.02332 -0.00298 -0.01971 0.00000
20 9D+1 0.00050 0.00000 0.00000 0.00000 0.03937
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 0.00623 -0.00279 -0.00164 0.00000
25 10F+1 0.00007 0.00000 0.00000 0.00000 0.00708
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
31 2 S 1S 0.00000 0.06147 0.04813 0.00082 0.00000
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O V V V V
Eigenvalues -- -0.46076 0.06025 0.06025 0.20887 0.35407
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V V V V V
Eigenvalues -- 0.39057 0.39057 0.43812 0.49637 0.49637
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62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00623
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.51210 0.51210 0.55563 0.64102 0.64102
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V V V V V
Eigenvalues -- 0.76706 0.91491 0.91491 1.12004 1.21360
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V V V V V
Eigenvalues -- 1.21360 1.31555 1.78414 1.78414 1.79187
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.79187 1.89227 1.89227 1.93714 1.95795
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.37250
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62 12F-2 -0.25888 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.95795 2.07582 2.16674 2.16674 2.24305
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12 7PY 0.00000 0.00000 -0.54817 0.00000 -0.54282
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23 9D-2 0.36083 0.00000 0.00000 0.00000 0.00000
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44 8PZ 0.00000 -1.04014 0.00000 0.00000 0.00000
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46 9PY 0.00000 0.00000 0.84939 0.00000 -0.20284
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 11D-1 0.00000 0.00000 0.45207 0.00000 0.12962
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.37250 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.93294 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.24305 2.54484 2.54484 2.76192 2.79274
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5 5PX -0.92701 0.00000 -0.79477 0.00000 0.00000
6 5PY 0.00000 -0.79477 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.63819 1.01791
8 6PX 0.79231 0.00000 1.47825 0.00000 0.00000
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10 6PZ 0.00000 0.00000 0.00000 -0.73240 -3.82879
11 7PX -0.54282 0.00000 -0.08976 0.00000 0.00000
12 7PY 0.00000 -0.08976 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.89609 -2.33613
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33 3S 0.00000 0.00000 0.00000 0.03175 0.14796
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35 5S 0.00000 0.00000 0.00000 2.44311 6.79965
36 6PX 0.40915 0.00000 -0.33244 0.00000 0.00000
37 6PY 0.00000 -0.33244 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 -0.26136 -0.42378
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40 7PY 0.00000 -1.39241 0.00000 0.00000 0.00000
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42 8PX -1.20712 0.00000 1.03570 0.00000 0.00000
43 8PY 0.00000 1.03570 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.84681 1.35919
45 9PX -0.20284 0.00000 0.08352 0.00000 0.00000
46 9PY 0.00000 0.08352 0.00000 0.00000 0.00000
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49 10D+1 -0.30965 0.00000 0.96037 0.00000 0.00000
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51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00664 0.28736
54 11D+1 0.12962 0.00000 -0.28547 0.00000 0.00000
55 11D-1 0.00000 -0.28547 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 12F+1 0.33859 0.00000 -0.72045 0.00000 0.00000
60 12F-1 0.00000 -0.72045 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 2.95439 2.95439 3.17011 3.17011 3.33110
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.99927 0.00000 0.00000 0.00000
30 10F-3 0.99927 0.00000 0.00000 0.00000 0.00000
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41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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51 10D+2 0.00000 0.00000 -0.09917 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 -0.09917 0.23118
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63 12F+3 0.00000 -0.13458 0.00000 0.00000 0.00000
64 12F-3 -0.13458 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 3.33110 3.46379 3.46379 3.62479 3.78937
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10 6PZ 0.00000 0.00000 0.00000 0.18589 -0.47600
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32 2S 0.00000 0.00000 0.00000 0.23305 2.02949
33 3S 0.00000 0.00000 0.00000 0.20734 3.62639
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45 9PX 0.00000 0.21260 0.00000 0.00000 0.00000
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V V V V
Eigenvalues -- 3.87651 3.87651 4.19253 7.77365
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9 6PY 0.00000 1.13575 0.00000 0.00000
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12 7PY 0.00000 0.34150 0.00000 0.00000
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3 3S 0.01266 0.06810 0.01864
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16 8D-1 0.00031
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31 32 33 34 35
31 2 S 1S 1.08122
32 2S -0.29301 1.06107
33 3S 0.04833 -0.18266 0.34177
34 4S -0.01420 0.04657 0.04337 0.01062
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36 37 38 39 40
36 6PX 0.98555
37 6PY 0.00000 0.98555
38 6PZ 0.00000 0.00000 0.99061
39 7PX -0.09974 0.00000 0.00000 0.20637
40 7PY 0.00000 -0.09974 0.00000 0.00000 0.20637
41 7PZ 0.00000 0.00000 -0.10064 0.00000 0.00000
42 8PX 0.02270 0.00000 0.00000 0.08254 0.00000
43 8PY 0.00000 0.02270 0.00000 0.00000 0.08254
44 8PZ 0.00000 0.00000 0.01880 0.00000 0.00000
45 9PX -0.05404 0.00000 0.00000 0.12283 0.00000
46 9PY 0.00000 -0.05404 0.00000 0.00000 0.12283
47 9PZ 0.00000 0.00000 -0.03539 0.00000 0.00000
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49 10D+1 0.00814 0.00000 0.00000 -0.01730 0.00000
50 10D-1 0.00000 0.00814 0.00000 0.00000 -0.01730
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.01121 0.00000 0.00000
54 11D+1 0.00681 0.00000 0.00000 -0.01445 0.00000
55 11D-1 0.00000 0.00681 0.00000 0.00000 -0.01445
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
41 7PZ 0.18487
42 8PX 0.00000 0.03720
43 8PY 0.00000 0.00000 0.03720
44 8PZ 0.08170 0.00000 0.00000 0.04063
45 9PX 0.00000 0.04949 0.00000 0.00000 0.07314
46 9PY 0.00000 0.00000 0.04949 0.00000 0.00000
47 9PZ 0.07110 0.00000 0.00000 0.03119 0.00000
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53 11D 0 -0.02151 0.00000 0.00000 -0.00990 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.07314
47 9PZ 0.00000 0.02879
48 10D 0 0.00000 -0.00515 0.00113
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 -0.00764 0.00182 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00226 -0.00053 0.00000 0.00000
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60 12F-1 0.00324 0.00000 0.00000 0.00000 -0.00046
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D 0 0.00000 0.00000 0.00305
54 11D+1 0.00000 0.00000 0.00000 0.00101
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00101
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56 57 58 59 60
56 11D+2 0.00000
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61 12F+2 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.00186
2 2S -0.02409 0.55225
3 3S 0.01309 0.10419 0.03728
4 4S -0.02173 0.32714 0.05386 0.39668
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04154
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PX 0.00000 0.00000 0.00000 0.00000 0.03608
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 -0.00027 0.00000 0.00220 0.00000
33 3S -0.00002 -0.00506 -0.00106 -0.03480 0.00000
34 4S 0.00000 -0.00068 -0.00006 -0.00243 0.00000
35 5S 0.00130 -0.02768 -0.00387 -0.01000 0.00000
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37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.04154
7 5PZ 0.00000 0.16146
8 6PX 0.00000 0.00000 0.08381
9 6PY 0.03608 0.00000 0.00000 0.08381
10 6PZ 0.00000 0.12116 0.00000 0.00000 0.24321
11 7PX 0.00000 0.00000 0.03246 0.00000 0.00000
12 7PY 0.00752 0.00000 0.00000 0.03246 0.00000
13 7PZ 0.00000 0.02117 0.00000 0.00000 0.07901
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00017
32 2S 0.00000 -0.00011 0.00000 0.00000 -0.00476
33 3S 0.00000 0.01008 0.00000 0.00000 0.04416
34 4S 0.00000 0.00031 0.00000 0.00000 0.00274
35 5S 0.00000 -0.00251 0.00000 0.00000 -0.00967
36 6PX 0.00000 0.00000 -0.00102 0.00000 0.00000
37 6PY -0.00002 0.00000 0.00000 -0.00102 0.00000
38 6PZ 0.00000 -0.00037 0.00000 0.00000 -0.00647
39 7PX 0.00000 0.00000 0.04191 0.00000 0.00000
40 7PY 0.00801 0.00000 0.00000 0.04191 0.00000
41 7PZ 0.00000 0.03792 0.00000 0.00000 0.09910
42 8PX 0.00000 0.00000 0.00641 0.00000 0.00000
43 8PY 0.00059 0.00000 0.00000 0.00641 0.00000
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46 9PY 0.00664 0.00000 0.00000 0.03396 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00356 0.00000 0.00000 0.00619
54 11D+1 0.00000 0.00000 0.00201 0.00000 0.00000
55 11D-1 0.00038 0.00000 0.00000 0.00201 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00183 0.00000 0.00000 0.00090
59 12F+1 0.00000 0.00000 0.00136 0.00000 0.00000
60 12F-1 0.00056 0.00000 0.00000 0.00136 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.02763
12 7PY 0.00000 0.02763
13 7PZ 0.00000 0.00000 0.06092
14 8D 0 0.00000 0.00000 0.00000 0.00131
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00062
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 0.00083 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074
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
31 2 S 1S 0.00000 0.00000 0.00010 0.00000 0.00000
32 2S 0.00000 0.00000 -0.00211 -0.00007 0.00000
33 3S 0.00000 0.00000 0.01783 0.00141 0.00000
34 4S 0.00000 0.00000 0.00089 0.00009 0.00000
35 5S 0.00000 0.00000 -0.01497 -0.00003 0.00000
36 6PX -0.00115 0.00000 0.00000 0.00000 -0.00002
37 6PY 0.00000 -0.00115 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 -0.00104 -0.00015 0.00000
39 7PX 0.03803 0.00000 0.00000 0.00000 0.00173
40 7PY 0.00000 0.03803 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.01757 0.00240 0.00000
42 8PX 0.00605 0.00000 0.00000 0.00000 0.00028
43 8PY 0.00000 0.00605 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00500 0.00125 0.00000
45 9PX 0.03891 0.00000 0.00000 0.00000 0.00057
46 9PY 0.00000 0.03891 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 -0.00068 -0.00007 0.00000
48 10D 0 0.00000 0.00000 -0.00094 0.00006 0.00000
49 10D+1 0.00340 0.00000 0.00000 0.00000 0.00026
50 10D-1 0.00000 0.00340 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 -0.00014 0.00054 0.00000
54 11D+1 0.00076 0.00000 0.00000 0.00000 0.00014
55 11D-1 0.00000 0.00076 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 -0.00017 0.00013 0.00000
59 12F+1 0.00024 0.00000 0.00000 0.00000 0.00012
60 12F-1 0.00000 0.00024 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00062
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 0.00189
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00310
21 9D-1 0.00074 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
31 2 S 1S 0.00000 0.00000 0.00000 0.00007 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00189 0.00000
33 3S 0.00000 0.00000 0.00000 0.00723 0.00000
34 4S 0.00000 0.00000 0.00000 0.00081 0.00000
35 5S 0.00000 0.00000 0.00000 0.00048 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00072
37 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 -0.00071 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.01524
40 7PY 0.00173 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00322 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00356
43 8PY 0.00028 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00244 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00641
46 9PY 0.00057 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000
48 10D 0 0.00000 0.00000 0.00000 -0.00013 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00127
50 10D-1 0.00026 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00025 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00071
55 11D-1 0.00014 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00001 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00021
60 12F-1 0.00012 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00310
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 0.00010
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010
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
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00014 0.00000
33 3S 0.00000 0.00000 0.00000 0.00037 0.00000
34 4S 0.00000 0.00000 0.00000 0.00006 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007
37 6PY -0.00072 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 -0.00017 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00109
40 7PY 0.01524 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00021 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00038
43 8PY 0.00356 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00043 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00016
46 9PY 0.00641 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00007
50 10D-1 0.00127 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00013 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00012
55 11D-1 0.00071 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00002 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00004
60 12F-1 0.00021 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00010
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
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY -0.00007 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00109 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00038 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00016 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00007 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00004 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 S 1S 2.16245
32 2S -0.15714 2.12215
33 3S -0.00378 -0.05327 0.68354
34 4S -0.00381 0.06728 0.06114 0.02123
35 5S 0.00201 -0.05456 0.36992 0.03494 0.34001
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PX 1.97110
37 6PY 0.00000 1.97110
38 6PZ 0.00000 0.00000 1.98121
39 7PX -0.03015 0.00000 0.00000 0.41274
40 7PY 0.00000 -0.03015 0.00000 0.00000 0.41274
41 7PZ 0.00000 0.00000 -0.03042 0.00000 0.00000
42 8PX 0.02075 0.00000 0.00000 0.12099 0.00000
43 8PY 0.00000 0.02075 0.00000 0.00000 0.12099
44 8PZ 0.00000 0.00000 0.01719 0.00000 0.00000
45 9PX -0.00610 0.00000 0.00000 0.17414 0.00000
46 9PY 0.00000 -0.00610 0.00000 0.00000 0.17414
47 9PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PZ 0.36975
42 8PX 0.00000 0.07439
43 8PY 0.00000 0.00000 0.07439
44 8PZ 0.11976 0.00000 0.00000 0.08126
45 9PX 0.00000 0.03133 0.00000 0.00000 0.14628
46 9PY 0.00000 0.00000 0.03133 0.00000 0.00000
47 9PZ 0.10080 0.00000 0.00000 0.01975 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.14628
47 9PZ 0.00000 0.05758
48 10D 0 0.00000 0.00000 0.00226
49 10D+1 0.00000 0.00000 0.00000 0.00290
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00290
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00217 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00145 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00145
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 10D+2 0.00000
52 10D-2 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00610
54 11D+1 0.00000 0.00000 0.00000 0.00202
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00202
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 11D+2 0.00000
57 11D-2 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00053
59 12F+1 0.00000 0.00000 0.00000 0.00029
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00029
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 12F+2 0.00000
62 12F-2 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96640 0.98320 0.98320 0.00000
2 2S 0.99732 0.49866 0.49866 0.00000
3 3S 0.21315 0.10658 0.10658 0.00000
4 4S 0.62813 0.31406 0.31406 0.00000
5 5PX 0.10325 0.05163 0.05163 0.00000
6 5PY 0.10325 0.05163 0.05163 0.00000
7 5PZ 0.36904 0.18452 0.18452 0.00000
8 6PX 0.24395 0.12197 0.12197 0.00000
9 6PY 0.24395 0.12197 0.12197 0.00000
10 6PZ 0.62214 0.31107 0.31107 0.00000
11 7PX 0.15384 0.07692 0.07692 0.00000
12 7PY 0.15384 0.07692 0.07692 0.00000
13 7PZ 0.18244 0.09122 0.09122 0.00000
14 8D 0 0.00772 0.00386 0.00386 0.00000
15 8D+1 0.00445 0.00222 0.00222 0.00000
16 8D-1 0.00445 0.00222 0.00222 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 0.01378 0.00689 0.00689 0.00000
20 9D+1 0.03052 0.01526 0.01526 0.00000
21 9D-1 0.03052 0.01526 0.01526 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 0.00100 0.00050 0.00050 0.00000
25 10F+1 0.00191 0.00096 0.00096 0.00000
26 10F-1 0.00191 0.00096 0.00096 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
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
32 2S 1.91730 0.95865 0.95865 0.00000
33 3S 1.09770 0.54885 0.54885 0.00000
34 4S 0.18252 0.09126 0.09126 0.00000
35 5S 0.62537 0.31268 0.31268 0.00000
36 6PX 1.95261 0.97631 0.97631 0.00000
37 6PY 1.95261 0.97631 0.97631 0.00000
38 6PZ 1.95433 0.97716 0.97716 0.00000
39 7PX 0.78374 0.39187 0.39187 0.00000
40 7PY 0.78374 0.39187 0.39187 0.00000
41 7PZ 0.73662 0.36831 0.36831 0.00000
42 8PX 0.26475 0.13237 0.13237 0.00000
43 8PY 0.26475 0.13237 0.13237 0.00000
44 8PZ 0.28970 0.14485 0.14485 0.00000
45 9PX 0.43231 0.21615 0.21615 0.00000
46 9PY 0.43231 0.21615 0.21615 0.00000
47 9PZ 0.15269 0.07635 0.07635 0.00000
48 10D 0 0.01497 0.00748 0.00748 0.00000
49 10D+1 0.01827 0.00913 0.00913 0.00000
50 10D-1 0.01827 0.00913 0.00913 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.02341 0.01170 0.01170 0.00000
54 11D+1 0.00759 0.00379 0.00379 0.00000
55 11D-1 0.00759 0.00379 0.00379 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00431 0.00215 0.00215 0.00000
59 12F+1 0.00282 0.00141 0.00141 0.00000
60 12F-1 0.00282 0.00141 0.00141 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.426987 0.649956
2 S 0.649956 15.273101
Atomic-Atomic Spin Densities.
1 2
1 C 0.000000 0.000000
2 S 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.076943 0.000000
2 S 0.076943 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C -0.076943 0.000000
2 S 0.076943 0.000000
Electronic spatial extent (au): <R**2>= 79.6964
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.5256 Tot= 1.5256
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.5288 YY= -18.5288 ZZ= -20.3692
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6135 YY= 0.6135 ZZ= -1.2269
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.4723 XYY= 0.0000
XXY= 0.0000 XXZ= 1.6006 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.6006 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -23.3452 YYYY= -23.3452 ZZZZ= -95.8663 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.7817 XXZZ= -17.3378 YYZZ= -17.3378
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.296771483090D+01 E-N=-1.100718820974D+03 KE= 4.352786371745D+02
Symmetry A1 KE= 3.589085787725D+02
Symmetry A2 KE=-8.090074793507D-51
Symmetry B1 KE= 3.818502920100D+01
Symmetry B2 KE= 3.818502920100D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.999399 121.177943
2 O -11.356184 16.043274
3 O -9.006320 18.706576
4 O -6.686336 17.581909
5 O -6.685346 17.589354
6 O -6.685346 17.589354
7 O -1.098036 2.174145
8 O -0.691665 2.143166
9 O -0.469859 1.627276
10 O -0.460758 1.503160
11 O -0.460758 1.503160
12 V 0.060250 1.183545
13 V 0.060250 1.183545
14 V 0.208874 0.829438
15 V 0.354071 0.963766
16 V 0.390575 1.025154
17 V 0.390575 1.025154
18 V 0.438120 1.254981
19 V 0.496372 1.015068
20 V 0.496372 1.015068
21 V 0.512097 1.269348
22 V 0.512097 1.269348
23 V 0.555632 1.982114
24 V 0.641019 1.385588
25 V 0.641019 1.385588
26 V 0.767060 1.999705
27 V 0.914906 1.207476
28 V 0.914906 1.207476
29 V 1.120040 2.304670
30 V 1.213597 1.586049
31 V 1.213597 1.586049
32 V 1.315551 2.300866
33 V 1.784141 3.171052
34 V 1.784141 3.171052
35 V 1.791867 3.214370
36 V 1.791867 3.214370
37 V 1.892267 2.499132
38 V 1.892267 2.499132
39 V 1.937141 3.831657
40 V 1.957945 2.643171
41 V 1.957945 2.643171
42 V 2.075821 4.757556
43 V 2.166741 4.830410
44 V 2.166741 4.830410
45 V 2.243047 6.013939
46 V 2.243047 6.013939
47 V 2.544843 5.048064
48 V 2.544843 5.048064
49 V 2.761924 4.684453
50 V 2.792737 6.621366
51 V 2.954395 3.445926
52 V 2.954395 3.445926
53 V 3.170113 3.963018
54 V 3.170113 3.963018
55 V 3.331099 4.275233
56 V 3.331099 4.275233
57 V 3.463788 4.672090
58 V 3.463788 4.672090
59 V 3.624792 6.062666
60 V 3.789371 9.187498
61 V 3.876506 4.696541
62 V 3.876506 4.696541
63 V 4.192526 9.293467
64 V 7.773653 18.529440
Total kinetic energy from orbitals= 4.352786371745D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 22:33:02 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1S1\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Versi
on=ES64L-G09RevD.01\State=1-SG\HF=-435.3523859\MP2=-435.6555551\MP3=-4
35.6676749\PUHF=-435.3523859\PMP2-0=-435.6555551\MP4SDQ=-435.6734636\C
CSD=-435.6714028\CCSD(T)=-435.6926911\RMSD=3.094e-09\PG=C*V [C*(C1S1)]
\\@
WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM
THAT IS IN IT -- AND STOP THERE;
LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID.
SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN;
BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE.
-- MARK TWAIN
Job cpu time: 0 days 0 hours 1 minutes 50.2 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 22:33:02 2019.
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