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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=C.inp
Output=C.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34054.inp" -scrdir="/mnt/beegfs/tmpdir/43350/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34055.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=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 Fri Apr 5 14:13:51 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 6.0000000
Leave Link 101 at Fri Apr 5 14:13:52 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
---------------------------------------------------------------------
Stoichiometry C(3)
Framework group OH[O(C)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 30 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4402000000D-01 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.3569000000D-01 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.1000000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.2680000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 72 primitive gaussians, 55 cartesian basis functions
4 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 14:13:52 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= 46 RedAO= T EigKep= 8.43D-02 NBF= 11 3 3 3 2 8 8 8
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
Leave Link 302 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.57D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -37.5353383727864
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
(T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U)
(T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
(EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
(T1U) (A1G)
Leave Link 401 at Fri Apr 5 14:13:52 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=2573764.
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
LenX= 33365414 LenY= 33361948
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -37.6753440367335
DIIS: error= 5.62D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6753440367335 IErMin= 1 ErrMin= 5.62D-02
ErrMax= 5.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02
IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.141 Goal= None Shift= 0.000
GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.08D-03 MaxDP=6.02D-02 OVMax= 1.20D-01
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6789524102946 Delta-E= -0.003608373561 Rises=F Damp=T
DIIS: error= 2.81D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 2 ErrMin= 2.81D-02
ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.98D-02
IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
Coeff-Com: -0.598D+00 0.160D+01
Coeff-En: 0.251D+00 0.749D+00
Coeff: -0.359D+00 0.136D+01
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=4.17D-03 MaxDP=8.61D-02 DE=-3.61D-03 OVMax= 1.98D-01
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6694379589739 Delta-E= 0.009514451321 Rises=F Damp=F
DIIS: error= 2.59D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 3 ErrMin= 2.59D-02
ErrMax= 2.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 1.02D-02
IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01
Coeff-Com: -0.525D+00 0.100D+01 0.522D+00
Coeff-En: 0.000D+00 0.688D+00 0.312D+00
Coeff: -0.389D+00 0.921D+00 0.468D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.82D-03 MaxDP=5.86D-02 DE= 9.51D-03 OVMax= 1.05D-01
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6852626739761 Delta-E= -0.015824715002 Rises=F Damp=F
DIIS: error= 7.71D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6852626739761 IErMin= 4 ErrMin= 7.71D-03
ErrMax= 7.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 7.40D-03
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.71D-02
Coeff-Com: -0.315D+00 0.598D+00 0.159D+00 0.558D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.291D+00 0.552D+00 0.147D+00 0.592D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=4.87D-04 MaxDP=1.02D-02 DE=-1.58D-02 OVMax= 1.97D-02
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6863203394665 Delta-E= -0.001057665490 Rises=F Damp=F
DIIS: error= 4.57D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -37.6863203394665 IErMin= 5 ErrMin= 4.57D-03
ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 6.27D-04
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
Coeff-Com: -0.131D+00 0.254D+00 0.127D+00-0.941D+00 0.169D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.125D+00 0.242D+00 0.121D+00-0.898D+00 0.166D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=3.06D-04 MaxDP=5.92D-03 DE=-1.06D-03 OVMax= 1.31D-02
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867120384864 Delta-E= -0.000391699020 Rises=F Damp=F
DIIS: error= 2.18D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6867120384864 IErMin= 6 ErrMin= 2.18D-03
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 2.05D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
Coeff-Com: 0.796D-01-0.146D+00-0.934D-01 0.250D+00-0.154D+01 0.245D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.778D-01-0.143D+00-0.913D-01 0.245D+00-0.151D+01 0.242D+01
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=5.64D-04 MaxDP=1.21D-02 DE=-3.92D-04 OVMax= 2.27D-02
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6867647961385 Delta-E= -0.000052757652 Rises=F Damp=F
DIIS: error= 1.55D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6867647961385 IErMin= 7 ErrMin= 1.55D-03
ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 4.74D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
Coeff-Com: 0.748D-02-0.146D-01-0.473D-02 0.137D+00-0.415D+00 0.738D+00
Coeff-Com: 0.552D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00
Coeff-En: 0.581D+00
Coeff: 0.737D-02-0.144D-01-0.466D-02 0.134D+00-0.408D+00 0.733D+00
Coeff: 0.553D+00
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=2.37D-04 MaxDP=5.15D-03 DE=-5.28D-05 OVMax= 9.21D-03
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6868364011467 Delta-E= -0.000071605008 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6868364011467 IErMin= 8 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.66D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: 0.259D-03-0.674D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03
Coeff-Com: 0.330D-01 0.944D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.258D-03-0.673D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03
Coeff: 0.329D-01 0.944D+00
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=1.67D-05 MaxDP=3.55D-04 DE=-7.16D-05 OVMax= 6.94D-04
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6868367453718 Delta-E= -0.000000344225 Rises=F Damp=F
DIIS: error= 3.93D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6868367453718 IErMin= 9 ErrMin= 3.93D-06
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01
Coeff-Com: 0.309D-01-0.414D+00 0.138D+01
Coeff: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01
Coeff: 0.309D-01-0.414D+00 0.138D+01
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=7.49D-07 MaxDP=1.61D-05 DE=-3.44D-07 OVMax= 1.55D-05
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6868367458602 Delta-E= -0.000000000488 Rises=F Damp=F
DIIS: error= 2.00D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -37.6868367458602 IErMin=10 ErrMin= 2.00D-06
ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.97D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02
Coeff-Com: -0.410D-02 0.722D-01-0.260D+00 0.119D+01
Coeff: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02
Coeff: -0.410D-02 0.722D-01-0.260D+00 0.119D+01
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=3.25D-07 MaxDP=6.97D-06 DE=-4.88D-10 OVMax= 1.30D-05
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6868367459737 Delta-E= -0.000000000114 Rises=F Damp=F
DIIS: error= 1.21D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -37.6868367459737 IErMin=11 ErrMin= 1.21D-07
ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 4.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04
Coeff-Com: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01
Coeff: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04
Coeff: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=1.35D-08 MaxDP=2.73D-07 DE=-1.14D-10 OVMax= 5.63D-07
Cycle 12 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6868367459741 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.23D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -37.6868367459741 IErMin=12 ErrMin= 2.23D-08
ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 1.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05
Coeff-Com: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01
Coeff: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05
Coeff: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=3.10D-09 MaxDP=6.65D-08 DE=-3.77D-13 OVMax= 1.26D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6868367460 A.U. after 12 cycles
NFock= 12 Conv=0.31D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.767784489090D+01 PE=-8.811921278440D+01 EE= 1.275453114753D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Apr 5 14:13:54 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
Range of M.O.s used for correlation: 1 46
NBasis= 46 NAE= 4 NBE= 2 NFC= 0 NFV= 0
NROrb= 46 NOA= 4 NOB= 2 NVA= 42 NVB= 44
Singles contribution to E2= -0.3295654210D-02
Leave Link 801 at Fri Apr 5 14:13:54 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33294309
LASXX= 23241 LTotXX= 23241 LenRXX= 23241
LTotAB= 25697 MaxLAS= 283360 LenRXY= 283360
NonZer= 310408 LenScr= 917504 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1224105
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33294309
LASXX= 12201 LTotXX= 12201 LenRXX= 141680
LTotAB= 11100 MaxLAS= 141680 LenRXY= 11100
NonZer= 155204 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 873676
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.4504884969D-02 E2= -0.1417211140D-01
alpha-beta T2 = 0.2224182022D-01 E2= -0.6418223633D-01
beta-beta T2 = 0.1700825763D-04 E2= -0.2489759950D-03
ANorm= 0.1014314437D+01
E2 = -0.8189897793D-01 EUMP2 = -0.37768735723909D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37686836746D+02 E(PMP2)= -0.37768735724D+02
Leave Link 804 at Fri Apr 5 14:13:56 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=2533663.
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= 1081 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.17114986D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1364054D-02 conv= 1.00D-05.
RLE energy= -0.0801744878
E3= -0.15386983D-01 EROMP3= -0.37784122707D+02
E4(SDQ)= -0.32005423D-02 ROMP4(SDQ)= -0.37787323249D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.80135200E-01 E(Corr)= -37.766971946
NORM(A)= 0.10134975D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0188343D-01 conv= 1.00D-05.
RLE energy= -0.0817878471
DE(Corr)= -0.95125240E-01 E(CORR)= -37.781961986 Delta=-1.50D-02
NORM(A)= 0.10142366D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.4659456D-02 conv= 1.00D-05.
RLE energy= -0.1159941242
DE(Corr)= -0.95560637E-01 E(CORR)= -37.782397383 Delta=-4.35D-04
NORM(A)= 0.10396600D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.9561815D-02 conv= 1.00D-05.
RLE energy= -0.1034380059
DE(Corr)= -0.10563117 E(CORR)= -37.792467913 Delta=-1.01D-02
NORM(A)= 0.10289283D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.2749750D-03 conv= 1.00D-05.
RLE energy= -0.1011868267
DE(Corr)= -0.10225982 E(CORR)= -37.789096570 Delta= 3.37D-03
NORM(A)= 0.10271771D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.9948518D-03 conv= 1.00D-05.
RLE energy= -0.1018131008
DE(Corr)= -0.10162348 E(CORR)= -37.788460229 Delta= 6.36D-04
NORM(A)= 0.10276872D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0981070D-04 conv= 1.00D-05.
RLE energy= -0.1018051022
DE(Corr)= -0.10180981 E(CORR)= -37.788646554 Delta=-1.86D-04
NORM(A)= 0.10276779D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.8694497D-05 conv= 1.00D-05.
RLE energy= -0.1018079040
DE(Corr)= -0.10180644 E(CORR)= -37.788643186 Delta= 3.37D-06
NORM(A)= 0.10276809D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.5738531D-06 conv= 1.00D-05.
RLE energy= -0.1018073818
DE(Corr)= -0.10180751 E(CORR)= -37.788644258 Delta=-1.07D-06
NORM(A)= 0.10276805D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.7728248D-06 conv= 1.00D-05.
RLE energy= -0.1018073655
DE(Corr)= -0.10180737 E(CORR)= -37.788644120 Delta= 1.37D-07
NORM(A)= 0.10276805D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.6350386D-07 conv= 1.00D-05.
RLE energy= -0.1018073592
DE(Corr)= -0.10180736 E(CORR)= -37.788644109 Delta= 1.11D-08
NORM(A)= 0.10276804D+01
CI/CC converged in 11 iterations to DelEn= 1.11D-08 Conv= 1.00D-07 ErrA1= 5.64D-07 Conv= 1.00D-05
Largest amplitude= 7.07D-02
Time for triples= 25.89 seconds.
T4(CCSD)= -0.23888031D-02
T5(CCSD)= -0.15648466D-04
CCSD(T)= -0.37791048561D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 14:17:28 2019, MaxMem= 33554432 cpu: 29.0
(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) (?A) (?A)
Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G)
(?B) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B)
(T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A)
(?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A)
(?A) (?A) (A2U) (?A) (?A) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325
Alpha virt. eigenvalues -- 0.01204 0.09447 0.09662 0.09662 0.12200
Alpha virt. eigenvalues -- 0.30299 0.30311 0.30311 0.30397 0.30397
Alpha virt. eigenvalues -- 0.53094 0.53094 0.58143 0.72700 1.01965
Alpha virt. eigenvalues -- 1.01965 1.03151 1.03151 1.03586 1.07901
Alpha virt. eigenvalues -- 1.08066 1.08066 1.08566 1.08566 1.09410
Alpha virt. eigenvalues -- 1.09410 2.33738 2.33738 2.36992 3.37939
Alpha virt. eigenvalues -- 3.37939 3.38270 3.38270 3.38392 3.43094
Alpha virt. eigenvalues -- 3.43369 3.43369 3.44194 3.44194 3.45578
Alpha virt. eigenvalues -- 3.45578 4.62755
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 0.01204
1 1 C 1S 0.97976 -0.20834 0.00000 0.00000 0.00000
2 2S -0.00957 0.56041 0.00000 0.00000 0.00000
3 3S 0.03947 0.14047 0.00000 0.00000 0.00000
4 4S 0.00342 0.38853 0.00000 0.00000 0.00000
5 5S -0.00096 0.00608 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.19191
7 6PY 0.00000 0.00000 0.00000 0.35521 0.00000
8 6PZ 0.00000 0.00000 0.35521 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.29384
10 7PY 0.00000 0.00000 0.00000 0.50348 0.00000
11 7PZ 0.00000 0.00000 0.50348 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.28099
13 8PY 0.00000 0.00000 0.00000 0.33383 0.00000
14 8PZ 0.00000 0.00000 0.33383 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.55272
16 9PY 0.00000 0.00000 0.00000 0.01496 0.00000
17 9PZ 0.00000 0.00000 0.01496 0.00000 0.00000
18 10D 0 0.00013 0.00041 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 -0.00023 -0.00070 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00012 0.00112 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 -0.00021 -0.00194 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00002 0.00175 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00003 -0.00303 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00082
35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
36 13F+2 0.00000 0.00000 0.00004 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00106
39 13F-3 0.00000 0.00000 0.00000 0.00005 0.00000
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00333
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00429
46 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.09447 0.09662 0.09662 0.12200 0.30299
1 1 C 1S 0.07584 0.00000 0.00000 0.00000 -0.00323
2 2S -0.03424 0.00000 0.00000 0.00000 -0.01240
3 3S -0.04036 0.00000 0.00000 0.00000 0.00005
4 4S -1.07195 0.00000 0.00000 0.00000 0.05418
5 5S 1.64549 0.00000 0.00000 0.00000 -0.05160
6 6PX 0.00000 0.00000 0.00000 -0.20097 0.00000
7 6PY 0.00000 0.00000 -0.08659 0.00000 0.00000
8 6PZ 0.00000 -0.08659 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000
10 7PY 0.00000 0.00000 -0.03571 0.00000 0.00000
11 7PZ 0.00000 -0.03571 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.77404 0.00000
13 8PY 0.00000 0.00000 -0.46168 0.00000 0.00000
14 8PZ 0.00000 -0.46168 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 1.12000 0.00000
16 9PY 0.00000 0.00000 1.22246 0.00000 0.00000
17 9PZ 0.00000 1.22246 0.00000 0.00000 0.00000
18 10D 0 -0.00036 0.00000 0.00000 0.00000 -0.01857
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 0.00063 0.00000 0.00000 0.00000 0.03216
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00246 0.00000 0.00000 0.00000 0.06069
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 -0.00426 0.00000 0.00000 0.00000 -0.10512
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.01364 0.00000 0.00000 0.00000 -0.53053
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.02362 0.00000 0.00000 0.00000 0.91890
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00064 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00130 0.00000
35 13F-1 0.00000 0.00000 0.00026 0.00000 0.00000
36 13F+2 0.00000 -0.00083 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.00168 0.00000
39 13F-3 0.00000 0.00000 -0.00102 0.00000 0.00000
40 14F 0 0.00000 -0.00076 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00144 0.00000
42 14F-1 0.00000 0.00000 -0.00031 0.00000 0.00000
43 14F+2 0.00000 0.00098 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.00186 0.00000
46 14F-3 0.00000 0.00000 0.00120 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V V V
Eigenvalues -- 0.30311 0.30311 0.30397 0.30397 0.53094
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 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 -0.22180
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 -0.90503
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 1.66376
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 -0.66540
18 10D 0 0.00000 0.00000 0.00000 0.03439 0.00000
19 10D+1 0.03782 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.03971 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.01985 0.00000
22 10D-2 0.00000 0.03782 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.09977 0.00000
24 11D+1 -0.11992 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.11520 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.05760 0.00000
27 11D-2 0.00000 -0.11992 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.91622 0.00000
29 12D+1 1.06059 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 1.05796 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.52898 0.00000
32 12D-2 0.00000 1.06059 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00317
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00409
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00957
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.01236
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V (T2G)--V
Eigenvalues -- 0.53094 0.58143 0.72700 1.01965 1.01965
1 1 C 1S 0.00000 0.00000 0.02763 0.00200 0.00000
2 2S 0.00000 0.00000 -1.61176 0.04812 0.00000
3 3S 0.00000 0.00000 -0.35543 0.00340 0.00000
4 4S 0.00000 0.00000 2.83414 -0.07468 0.00000
5 5S 0.00000 0.00000 -1.20845 0.03380 0.00000
6 6PX 0.00000 -0.26652 0.00000 0.00000 0.00000
7 6PY -0.22180 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -1.02138 0.00000 0.00000 0.00000
10 7PY -0.90503 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 1.56056 0.00000 0.00000 0.00000
13 8PY 1.66376 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.61625 0.00000 0.00000 0.00000
16 9PY -0.66540 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 0.00289 0.01073 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01989
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00501 -0.01859 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.01714 -0.61563 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.23075
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.02968 1.06629 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.01275 0.31217 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.62612
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.02208 -0.54070 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00438 0.00000 0.00000 0.00000
35 13F-1 0.00129 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.00565 0.00000 0.00000 0.00000
39 13F-3 -0.00500 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.01100 0.00000 0.00000 0.00000
42 14F-1 -0.00391 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.01420 0.00000 0.00000 0.00000
46 14F-3 0.01513 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T2G)--V V (T2G)--V V V
Eigenvalues -- 1.03151 1.03151 1.03586 1.07901 1.08066
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.00197 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.01734 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.01603
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.02967 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.02379
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.01020 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00854
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.01285 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 -0.01484 0.00000 0.00000
21 10D+2 0.00000 -0.00742 0.00000 0.00000 0.00000
22 10D-2 -0.01989 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.06333 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 1.22783 0.00000 0.00000
26 11D+2 0.00000 0.61391 0.00000 0.00000 0.00000
27 11D-2 1.23075 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.54568 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.63010 0.00000 0.00000
31 12D+2 0.00000 -0.31505 0.00000 0.00000 0.00000
32 12D-2 -0.62612 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.08231 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.03362
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.10626 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.13022
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.65423 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.26711
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.84461 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.03451
26 27 28 29 30
V (A2U)--V V V V
Eigenvalues -- 1.08066 1.08566 1.08566 1.09410 1.09410
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 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 -0.00032 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 0.01603 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 -0.02379 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 0.00854 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.08236 0.00000 0.00000 -0.10683 0.00000
34 13F+1 0.00000 0.00000 -0.10655 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.13084
36 13F+2 -0.10633 0.00000 0.00000 -0.08275 0.00000
37 13F-2 0.00000 -0.13478 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.08254 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.03378
40 14F 0 -0.65428 0.00000 0.00000 0.84498 0.00000
41 14F+1 0.00000 0.00000 0.84485 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.03489
43 14F+2 0.84468 0.00000 0.00000 0.65452 0.00000
44 14F-2 0.00000 1.06866 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.65442 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.26721
31 32 33 34 35
V V V (EG)--V (T2G)--V
Eigenvalues -- 2.33738 2.33738 2.36992 3.37939 3.37939
1 1 C 1S 0.00000 0.00000 0.00000 0.00081 0.00000
2 2S 0.00000 0.00000 0.00000 -0.00460 0.00000
3 3S 0.00000 0.00000 0.00000 -0.00255 0.00000
4 4S 0.00000 0.00000 0.00000 0.01042 0.00000
5 5S 0.00000 0.00000 0.00000 -0.00423 0.00000
6 6PX 0.00000 0.00000 -1.29814 0.00000 0.00000
7 6PY -1.28474 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -1.28474 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 1.56543 0.00000 0.00000
10 7PY 1.59438 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 1.59438 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.86160 0.00000 0.00000
13 8PY -0.87377 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.87377 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.26844 0.00000 0.00000
16 9PY 0.27267 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.27267 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.61060 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.22122
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 1.05759 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.40581 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81334
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.70288 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.14139 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.28310
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.24489 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.00549 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.00645 0.00000 0.00000
35 13F-1 -0.00224 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00709 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00832 0.00000 0.00000
39 13F-3 0.00869 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00412 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00489 0.00000 0.00000
42 14F-1 0.00168 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 -0.00533 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.00632 0.00000 0.00000
46 14F-3 -0.00652 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(T2G)--V (EG)--V (T2G)--V V V
Eigenvalues -- 3.38270 3.38270 3.38392 3.43094 3.43369
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00904 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00855
9 7PX 0.00000 0.00000 0.00000 -0.01860 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01413
12 8PX 0.00000 0.00000 0.00000 0.01189 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.01065
15 9PX 0.00000 0.00000 0.00000 -0.00353 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00289
18 10D 0 0.00000 1.05762 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 1.22123 0.00000 0.00000
21 10D+2 0.00000 0.61062 0.00000 0.00000 0.00000
22 10D-2 1.22122 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.70878 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 -0.81843 0.00000 0.00000
26 11D+2 0.00000 -0.40921 0.00000 0.00000 0.00000
27 11D-2 -0.81334 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.24603 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.28409 0.00000 0.00000
31 12D+2 0.00000 0.14204 0.00000 0.00000 0.00000
32 12D-2 0.28310 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.73219
34 13F+1 0.00000 0.00000 0.00000 -0.73218 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.94525
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.94524 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.33871
41 14F+1 0.00000 0.00000 0.00000 0.33874 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.43728
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.43731 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V (A2U)--V V V
Eigenvalues -- 3.43369 3.44194 3.44194 3.45578 3.45578
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00855 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 -0.01413 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 0.01065 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 -0.00289 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.94523
34 13F+1 0.00000 0.94526 0.00000 0.00000 0.00000
35 13F-1 -0.29891 0.00000 0.00000 1.15766 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.73217
37 13F-2 0.00000 0.00000 1.19567 0.00000 0.00000
38 13F+3 0.00000 0.73219 0.00000 0.00000 0.00000
39 13F-3 1.15769 0.00000 0.00000 0.29891 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.43690
41 14F+1 0.00000 -0.43714 0.00000 0.00000 0.00000
42 14F-1 0.13828 0.00000 0.00000 -0.53509 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.33842
44 14F-2 0.00000 0.00000 -0.55295 0.00000 0.00000
45 14F+3 0.00000 -0.33861 0.00000 0.00000 0.00000
46 14F-3 -0.53555 0.00000 0.00000 -0.13816 0.00000
46
(A1G)--V
Eigenvalues -- 4.62755
1 1 C 1S 1.25546
2 2S 3.41032
3 3S -2.53431
4 4S -2.27467
5 5S 0.74267
6 6PX 0.00000
7 6PY 0.00000
8 6PZ 0.00000
9 7PX 0.00000
10 7PY 0.00000
11 7PZ 0.00000
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.00000
15 9PX 0.00000
16 9PY 0.00000
17 9PZ 0.00000
18 10D 0 0.00025
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 -0.00044
22 10D-2 0.00000
23 11D 0 0.00120
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 -0.00207
27 11D-2 0.00000
28 12D 0 -0.00092
29 12D+1 0.00000
30 12D-1 0.00000
31 12D+2 0.00160
32 12D-2 0.00000
33 13F 0 0.00000
34 13F+1 0.00000
35 13F-1 0.00000
36 13F+2 0.00000
37 13F-2 0.00000
38 13F+3 0.00000
39 13F-3 0.00000
40 14F 0 0.00000
41 14F+1 0.00000
42 14F-1 0.00000
43 14F+2 0.00000
44 14F-2 0.00000
45 14F+3 0.00000
46 14F-3 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.00333
2 2S -0.12613 0.31415
3 3S 0.00941 0.07834 0.02129
4 4S -0.07759 0.21770 0.05471 0.15097
5 5S -0.00221 0.00342 0.00082 0.00236 0.00004
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 0.00004 0.00023 0.00006 0.00016 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 -0.00008 -0.00039 -0.00011 -0.00027 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00012 0.00063 0.00016 0.00044 0.00001
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 0.00020 -0.00109 -0.00028 -0.00076 -0.00001
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00038 0.00098 0.00025 0.00068 0.00001
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00066 -0.00170 -0.00042 -0.00118 -0.00002
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00001
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.00667
2 2S -0.02607 0.62830
3 3S 0.00973 0.11987 0.04258
4 4S -0.02289 0.36350 0.05863 0.30194
5 5S -0.00030 0.00343 0.00044 0.00384 0.00008
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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.00000
7 6PY 0.00000 0.12618
8 6PZ 0.00000 0.00000 0.12618
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.10938 0.00000 0.00000 0.25349
11 7PZ 0.00000 0.00000 0.10938 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.02632 0.00000 0.00000 0.11336
14 8PZ 0.00000 0.00000 0.02632 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00176
17 9PZ 0.00000 0.00000 0.00030 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.25349
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.11144
14 8PZ 0.11336 0.00000 0.00000 0.11144
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00322 0.00000 0.00000
17 9PZ 0.00176 0.00000 0.00000 0.00322 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00022
17 9PZ 0.00000 0.00022
18 10D 0 0.00000 0.00000 0.00000
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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00001
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00001
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00002
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96714 0.98357 0.98357 0.00000
2 2S 1.08903 0.54452 0.54452 0.00000
3 3S 0.23126 0.11563 0.11563 0.00000
4 4S 0.70502 0.35251 0.35251 0.00000
5 5S 0.00749 0.00374 0.00374 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.26217 0.26217 0.00000 0.26217
8 6PZ 0.26217 0.26217 0.00000 0.26217
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.47799 0.47799 0.00000 0.47799
11 7PZ 0.47799 0.47799 0.00000 0.47799
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.25434 0.25434 0.00000 0.25434
14 8PZ 0.25434 0.25434 0.00000 0.25434
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00550 0.00550 0.00000 0.00550
17 9PZ 0.00550 0.00550 0.00000 0.00550
18 10D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00001 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 0.00002 0.00001 0.00001 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00001 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00003 0.00001 0.00001 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 C 6.000000
Atomic-Atomic Spin Densities.
1
1 C 2.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 13.8273
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= -4.8134 YY= -6.8924 ZZ= -6.8924
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3861 YY= -0.6930 ZZ= -0.6930
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= -4.7309 YYYY= -9.0319 ZZZZ= -9.0319 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.2936 XXZZ= -2.2936 YYZZ= -3.0106
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.811921258762D+01 KE= 3.767784489090D+01
Symmetry AG KE= 3.517645382431D+01
Symmetry B1G KE= 2.415675288089D-37
Symmetry B2G KE= 2.415675288089D-37
Symmetry B3G KE=-6.741293428437D-54
Symmetry AU KE= 8.170524173948D-41
Symmetry B1U KE= 1.250695533295D+00
Symmetry B2U KE= 1.250695533295D+00
Symmetry B3U KE= 4.689357398091D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.348262 16.055695
2 (A1G)--O -0.821051 1.532532
3 O -0.433249 1.250696
4 O -0.433249 1.250696
5 V 0.012043 0.492884
6 V 0.094474 0.234066
7 V 0.096621 0.149585
8 V 0.096621 0.149585
9 V 0.121997 0.514951
10 V 0.302987 0.335325
11 (T2G)--V 0.303109 0.335638
12 (T2G)--V 0.303109 0.335638
13 (T2G)--V 0.303971 0.336495
14 V 0.303971 0.336495
15 V 0.530942 1.053132
16 V 0.530942 1.053132
17 V 0.581427 1.342247
18 V 0.726997 1.674903
19 V 1.019646 1.310292
20 (T2G)--V 1.019646 1.310835
21 (T2G)--V 1.031508 1.310835
22 V 1.031508 1.313022
23 (T2G)--V 1.035859 1.313022
24 V 1.079011 1.153640
25 V 1.080659 1.153715
26 V 1.080659 1.153715
27 (A2U)--V 1.085659 1.153733
28 V 1.085659 1.153733
29 V 1.094105 1.153688
30 V 1.094105 1.153688
31 V 2.337378 5.107983
32 V 2.337378 5.107983
33 V 2.369924 5.211485
34 (EG)--V 3.379388 4.584273
35 (T2G)--V 3.379388 4.583315
36 (T2G)--V 3.382697 4.583315
37 (EG)--V 3.382697 4.580271
38 (T2G)--V 3.383921 4.580271
39 V 3.430945 3.952590
40 V 3.433686 3.952688
41 V 3.433686 3.952688
42 V 3.441940 3.952722
43 (A2U)--V 3.441940 3.952722
44 V 3.455782 3.952767
45 V 3.455782 3.952767
46 (A1G)--V 4.627553 14.343738
Total kinetic energy from orbitals= 4.017923595749D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.322941 0.661471 0.661471
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.3229 -177.526 -63.346 -59.216 1.0000 0.0000 0.0000
1 C(13) Bbb 0.6615 88.763 31.673 29.608 0.0000 0.0000 1.0000
Bcc 0.6615 88.763 31.673 29.608 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 14:17:29 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\C1(3)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri
nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6868367\MP2=-37.7687357
\MP3=-37.7841227\PUHF=-37.6868367\PMP2-0=-37.7687357\MP4SDQ=-37.787323
2\CCSD=-37.7886441\CCSD(T)=-37.7910486\RMSD=3.100e-09\PG=OH [O(C1)]\\@
Experience is what you get when you don't get what you want.
-- Dan Stanford
Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds.
File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 14:17:29 2019.
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