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srDFT_G2/G09/Large_core/Molecules/avdz/CH2_3B1.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=CH2_3B1.inp
Output=CH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99947.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99948.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
H 1 RCH
H 1 RCH 2 HCH
Variables:
RCH 1.08097
HCH 133.83742
NAtoms= 3 NQM= 3 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 3
IAtWgt= 12 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.080973
3 1 0 0.779715 0.000000 -0.748698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.080973 0.000000
3 H 1.080973 1.988882 0.000000
Stoichiometry CH2(3)
Framework group C2V[C2(C),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.105945
2 1 0 0.000000 0.994441 -0.317836
3 1 0 0.000000 -0.994441 -0.317836
---------------------------------------------------------------------
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
Leave Link 202 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 39 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013
0.1510000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.879221228374 -0.600622872038
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.879221228374 -0.600622872038
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.879221228374 -0.600622872038
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.879221228374 -0.600622872038
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.879221228374 -0.600622872038
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.879221228374 -0.600622872038
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.879221228374 -0.600622872038
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.879221228374 -0.600622872038
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.879221228374 -0.600622872038
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.879221228374 -0.600622872038
0.1410000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 1.0
(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.
One-electron integral symmetry used in STVInt
NBasis= 41 RedAO= T EigKep= 1.04D-03 NBF= 18 4 7 12
NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
Leave Link 302 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -38.8712168354379
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1)
(A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
(A1) (B2) (A2) (A1) (B2) (A1)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.5
(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=1236311.
IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991
LenX= 13421546991 LenY= 13421544701
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8985937515604
DIIS: error= 2.34D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8985937515604 IErMin= 1 ErrMin= 2.34D-02
ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02
IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.128 Goal= None Shift= 0.000
GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=9.74D-03 MaxDP=8.82D-02 OVMax= 8.29D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.9091592799162 Delta-E= -0.010565528356 Rises=F Damp=T
DIIS: error= 1.15D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.9091592799162 IErMin= 2 ErrMin= 1.15D-02
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 3.04D-02
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
Coeff-Com: -0.495D+00 0.149D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.438D+00 0.144D+01
Gap= 0.120 Goal= None Shift= 0.000
RMSDP=5.83D-03 MaxDP=6.72D-02 DE=-1.06D-02 OVMax= 1.26D-01
Cycle 3 Pass 1 IDiag 1:
E= -38.9191494295049 Delta-E= -0.009990149589 Rises=F Damp=F
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.9191494295049 IErMin= 3 ErrMin= 1.09D-02
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.47D-03
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
Coeff-Com: -0.323D+00 0.605D+00 0.718D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.287D+00 0.539D+00 0.748D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=3.29D-03 MaxDP=6.12D-02 DE=-9.99D-03 OVMax= 7.89D-02
Cycle 4 Pass 1 IDiag 1:
E= -38.9224653919591 Delta-E= -0.003315962454 Rises=F Damp=F
DIIS: error= 2.17D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.9224653919591 IErMin= 4 ErrMin= 2.17D-03
ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.62D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
Coeff-Com: -0.103D+00 0.154D+00 0.268D+00 0.681D+00
Coeff-En: 0.000D+00 0.000D+00 0.774D-01 0.923D+00
Coeff: -0.101D+00 0.151D+00 0.263D+00 0.687D+00
Gap= 0.113 Goal= None Shift= 0.000
RMSDP=2.07D-03 MaxDP=4.25D-02 DE=-3.32D-03 OVMax= 3.23D-02
Cycle 5 Pass 1 IDiag 1:
E= -38.9227668424647 Delta-E= -0.000301450506 Rises=F Damp=F
DIIS: error= 1.04D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.9227668424647 IErMin= 5 ErrMin= 1.04D-03
ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.59D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
Coeff-Com: -0.134D-01 0.107D-01-0.691D-02 0.202D+00 0.808D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00
Coeff: -0.132D-01 0.106D-01-0.683D-02 0.202D+00 0.807D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.16D-03 MaxDP=4.33D-02 DE=-3.01D-04 OVMax= 2.29D-02
Cycle 6 Pass 1 IDiag 1:
E= -38.9228311794432 Delta-E= -0.000064336978 Rises=F Damp=F
DIIS: error= 7.08D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.9228311794432 IErMin= 6 ErrMin= 7.08D-04
ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.61D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03
Coeff-Com: 0.165D-01-0.276D-01-0.817D-01-0.155D+00 0.488D+00 0.760D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00
Coeff: 0.164D-01-0.274D-01-0.811D-01-0.154D+00 0.487D+00 0.759D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.34D-03 MaxDP=2.72D-02 DE=-6.43D-05 OVMax= 1.12D-02
Cycle 7 Pass 1 IDiag 1:
E= -38.9228814148805 Delta-E= -0.000050235437 Rises=F Damp=F
DIIS: error= 1.98D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.9228814148805 IErMin= 7 ErrMin= 1.98D-04
ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 1.84D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
Coeff-Com: 0.798D-02-0.138D-01-0.168D-01-0.512D-01 0.658D-01 0.213D+00
Coeff-Com: 0.795D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.639D-01
Coeff-En: 0.936D+00
Coeff: 0.796D-02-0.138D-01-0.167D-01-0.511D-01 0.657D-01 0.213D+00
Coeff: 0.795D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.03D-04 MaxDP=5.90D-03 DE=-5.02D-05 OVMax= 2.01D-03
Cycle 8 Pass 1 IDiag 1:
E= -38.9228829696105 Delta-E= -0.000001554730 Rises=F Damp=F
DIIS: error= 8.42D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.9228829696105 IErMin= 8 ErrMin= 8.42D-05
ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 8.33D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01
Coeff-Com: 0.172D+00 0.873D+00
Coeff: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01
Coeff: 0.172D+00 0.873D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=6.05D-05 MaxDP=1.10D-03 DE=-1.55D-06 OVMax= 5.84D-04
Cycle 9 Pass 1 IDiag 1:
E= -38.9228831746515 Delta-E= -0.000000205041 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.9228831746515 IErMin= 9 ErrMin= 1.55D-05
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01
Coeff-Com: -0.342D-01 0.165D+00 0.882D+00
Coeff: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01
Coeff: -0.342D-01 0.165D+00 0.882D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-2.05D-07 OVMax= 1.46D-04
Cycle 10 Pass 1 IDiag 1:
E= -38.9228831900078 Delta-E= -0.000000015356 Rises=F Damp=F
DIIS: error= 6.40D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.9228831900078 IErMin=10 ErrMin= 6.40D-06
ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02
Coeff-Com: -0.170D-01-0.708D-01-0.102D-03 0.108D+01
Coeff: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02
Coeff: -0.170D-01-0.708D-01-0.102D-03 0.108D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-1.54D-08 OVMax= 3.15D-05
Cycle 11 Pass 1 IDiag 1:
E= -38.9228831913401 Delta-E= -0.000000001332 Rises=F Damp=F
DIIS: error= 1.51D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -38.9228831913401 IErMin=11 ErrMin= 1.51D-06
ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 6.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03
Coeff-Com: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00
Coeff: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03
Coeff: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=2.65D-05 DE=-1.33D-09 OVMax= 1.15D-05
Cycle 12 Pass 1 IDiag 1:
E= -38.9228831914382 Delta-E= -0.000000000098 Rises=F Damp=F
DIIS: error= 6.03D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -38.9228831914382 IErMin=12 ErrMin= 6.03D-07
ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 6.71D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04
Coeff-Com: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00
Coeff: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04
Coeff: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=6.21D-06 DE=-9.81D-11 OVMax= 3.85D-06
Cycle 13 Pass 1 IDiag 1:
E= -38.9228831914510 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -38.9228831914510 IErMin=13 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.89D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05
Coeff-Com: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01
Coeff-Com: 0.103D+01
Coeff: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05
Coeff: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01
Coeff: 0.103D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=7.84D-08 MaxDP=1.35D-06 DE=-1.28D-11 OVMax= 6.39D-07
Cycle 14 Pass 1 IDiag 1:
E= -38.9228831914516 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.85D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -38.9228831914516 IErMin=14 ErrMin= 1.85D-08
ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 2.70D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05
Coeff-Com: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01
Coeff-Com: -0.104D+00 0.116D+01
Coeff: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05
Coeff: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01
Coeff: -0.104D+00 0.116D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=7.20D-09 MaxDP=1.25D-07 DE=-5.83D-13 OVMax= 1.08D-07
SCF Done: E(ROHF) = -38.9228831915 A.U. after 14 cycles
NFock= 14 Conv=0.72D-08 -V/T= 2.0012
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.887628213514D+01 PE=-1.027200207697D+02 EE= 1.878033574885D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 10.4
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 9.49D-05
Largest core mixing into a valence orbital is 2.42D-05
Largest valence mixing into a core orbital is 1.43D-04
Largest core mixing into a valence orbital is 5.75D-05
Range of M.O.s used for correlation: 2 41
NBasis= 41 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38
**** Warning!!: The largest alpha MO coefficient is 0.10979388D+02
**** Warning!!: The largest beta MO coefficient is 0.10033169D+02
Singles contribution to E2= -0.2820465115D-02
Leave Link 801 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421573141
LASXX= 30213 LTotXX= 30213 LenRXX= 63640
LTotAB= 33427 MaxLAS= 110560 LenRXY= 0
NonZer= 93853 LenScr= 720896 LnRSAI= 110560
LnScr1= 720896 LExtra= 0 Total= 1615992
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 4 MOrb= 2 LenV= 13421573141
LASXX= 16161 LTotXX= 16161 LenRXX= 30606
LTotAB= 14445 MaxLAS= 55280 LenRXY= 0
NonZer= 46767 LenScr= 720896 LnRSAI= 55280
LnScr1= 720896 LExtra= 0 Total= 1527678
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.7838643219D-02 E2= -0.2028520481D-01
alpha-beta T2 = 0.2645485754D-01 E2= -0.7679877652D-01
beta-beta T2 = 0.7076373674D-03 E2= -0.1966828770D-02
ANorm= 0.1018335964D+01
E2 = -0.1018712752D+00 EUMP2 = -0.39024754466671D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.38922883191D+02 E(PMP2)= -0.39024754467D+02
Leave Link 804 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296.
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= 861 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)= 0.19379716D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.4518533D-02 conv= 1.00D-05.
RLE energy= -0.1001394906
E3= -0.17602909D-01 EROMP3= -0.39042357376D+02
E4(SDQ)= -0.26759474D-02 ROMP4(SDQ)= -0.39045033323D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10010692 E(Corr)= -39.022990109
NORM(A)= 0.10176059D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.3216892D-01 conv= 1.00D-05.
RLE energy= -0.1027079000
DE(Corr)= -0.11742079 E(CORR)= -39.040303983 Delta=-1.73D-02
NORM(A)= 0.10185802D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1804744D-01 conv= 1.00D-05.
RLE energy= -0.1102478497
DE(Corr)= -0.11797064 E(CORR)= -39.040853827 Delta=-5.50D-04
NORM(A)= 0.10219256D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.4303080D-02 conv= 1.00D-05.
RLE energy= -0.1371546013
DE(Corr)= -0.11980158 E(CORR)= -39.042684772 Delta=-1.83D-03
NORM(A)= 0.10384177D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.4130413D-02 conv= 1.00D-05.
RLE energy= -0.1262174571
DE(Corr)= -0.12616464 E(CORR)= -39.049047827 Delta=-6.36D-03
NORM(A)= 0.10310013D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9370947D-02 conv= 1.00D-05.
RLE energy= -0.1228668603
DE(Corr)= -0.12365025 E(CORR)= -39.046533442 Delta= 2.51D-03
NORM(A)= 0.10289672D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.5835439D-04 conv= 1.00D-05.
RLE energy= -0.1229083604
DE(Corr)= -0.12287997 E(CORR)= -39.045763162 Delta= 7.70D-04
NORM(A)= 0.10290039D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9884942D-04 conv= 1.00D-05.
RLE energy= -0.1228844297
DE(Corr)= -0.12289221 E(CORR)= -39.045775401 Delta=-1.22D-05
NORM(A)= 0.10289850D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.5429086D-05 conv= 1.00D-05.
RLE energy= -0.1228857782
DE(Corr)= -0.12288534 E(CORR)= -39.045768530 Delta= 6.87D-06
NORM(A)= 0.10289855D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9380662D-05 conv= 1.00D-05.
RLE energy= -0.1228855548
DE(Corr)= -0.12288560 E(CORR)= -39.045768787 Delta=-2.57D-07
NORM(A)= 0.10289853D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.9053123D-06 conv= 1.00D-05.
RLE energy= -0.1228856214
DE(Corr)= -0.12288556 E(CORR)= -39.045768749 Delta= 3.83D-08
NORM(A)= 0.10289855D+01
CI/CC converged in 11 iterations to DelEn= 3.83D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05
Largest amplitude= 2.71D-02
Time for triples= 962.44 seconds.
T4(CCSD)= -0.23355521D-02
T5(CCSD)= 0.29332893D-04
CCSD(T)= -0.39048074968D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:17:25 2019, MaxMem= 13421772800 cpu: 1099.4
(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 (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
(B1) (B2) (A2) (A1) (B2) (A1)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170
Alpha virt. eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978
Alpha virt. eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374
Alpha virt. eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768
Alpha virt. eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500
Alpha virt. eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319
Alpha virt. eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464
Alpha virt. eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234
Alpha virt. eigenvalues -- 3.01861
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170
1 1 C 1S 0.99781 -0.18216 0.00000 -0.08200 0.00000
2 2S 0.01922 0.37714 0.00000 0.20803 0.00000
3 3S -0.02563 0.27487 0.00000 0.35104 0.00000
4 4S -0.00601 -0.03203 0.00000 0.04587 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62318
6 5PY 0.00000 0.00000 0.43431 0.00000 0.00000
7 5PZ -0.00113 -0.11898 0.00000 0.56387 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.47669
9 6PY 0.00000 0.00000 0.04269 0.00000 0.00000
10 6PZ 0.00330 -0.05075 0.00000 0.40261 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04886
12 7PY 0.00000 0.00000 -0.03475 0.00000 0.00000
13 7PZ 0.00076 -0.00495 0.00000 0.02893 0.00000
14 8D 0 -0.00045 -0.00342 0.00000 0.01519 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00689
16 8D-1 0.00000 0.00000 -0.02324 0.00000 0.00000
17 8D+2 -0.00089 -0.01010 0.00000 0.02162 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00093 0.01230 0.00000 -0.00873 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00131
21 9D-1 0.00000 0.00000 0.02770 0.00000 0.00000
22 9D+2 0.00202 0.01781 0.00000 0.00464 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00016 0.25681 0.33737 -0.11519 0.00000
25 2S 0.01210 0.06788 0.26858 -0.08775 0.00000
26 3S 0.00102 0.00967 0.03922 -0.00626 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.02129
28 4PY 0.00051 -0.02808 -0.01697 0.00719 0.00000
29 4PZ -0.00039 0.00939 0.01230 0.01480 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00177
31 5PY -0.00326 0.00082 -0.05145 -0.00227 0.00000
32 5PZ 0.00178 0.00970 0.01232 -0.01483 0.00000
33 3 H 1S 0.00016 0.25681 -0.33737 -0.11519 0.00000
34 2S 0.01210 0.06788 -0.26858 -0.08775 0.00000
35 3S 0.00102 0.00967 -0.03922 -0.00626 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02129
37 4PY -0.00051 0.02808 -0.01697 -0.00719 0.00000
38 4PZ -0.00039 0.00939 -0.01230 0.01480 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00177
40 5PY 0.00326 -0.00082 -0.05145 0.00227 0.00000
41 5PZ 0.00178 0.00970 -0.01232 -0.01483 0.00000
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978
1 1 C 1S -0.03470 0.00000 0.01643 0.00000 0.00000
2 2S 0.04072 0.00000 0.00681 0.00000 0.00000
3 3S 0.86486 0.00000 -0.60197 0.00000 0.00000
4 4S 2.86371 0.00000 -0.99733 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.15163 0.00000
6 5PY 0.00000 -0.06496 0.00000 0.00000 0.11610
7 5PZ -0.02106 0.00000 -0.12576 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.26538 0.00000
9 6PY 0.00000 -0.36506 0.00000 0.00000 -1.68270
10 6PZ -0.25400 0.00000 -0.03272 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 1.23859 0.00000
12 7PY 0.00000 -1.82866 0.00000 0.00000 -4.67872
13 7PZ -0.37601 0.00000 1.38071 0.00000 0.00000
14 8D 0 -0.00024 0.00000 0.01057 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00822 0.00000
16 8D-1 0.00000 -0.00232 0.00000 0.00000 -0.01462
17 8D+2 0.00124 0.00000 -0.00011 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.02095 0.00000 -0.10511 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.06298 0.00000
21 9D-1 0.00000 0.05804 0.00000 0.00000 0.38676
22 9D+2 -0.08971 0.00000 -0.00642 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00154 -0.01977 0.02722 0.00000 0.08754
25 2S -0.75228 0.54784 0.57850 0.00000 3.15156
26 3S -1.59311 4.09824 0.31883 0.00000 5.22588
27 4PX 0.00000 0.00000 0.00000 0.00969 0.00000
28 4PY -0.00645 0.00493 -0.00849 0.00000 -0.02054
29 4PZ 0.00077 -0.00672 0.01321 0.00000 -0.00036
30 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
31 5PY 0.20449 -0.13823 -0.15963 0.00000 -0.66368
32 5PZ -0.06109 0.09744 -0.14913 0.00000 0.24221
33 3 H 1S 0.00154 0.01977 0.02722 0.00000 -0.08754
34 2S -0.75228 -0.54784 0.57850 0.00000 -3.15156
35 3S -1.59311 -4.09824 0.31883 0.00000 -5.22588
36 4PX 0.00000 0.00000 0.00000 0.00969 0.00000
37 4PY 0.00645 0.00493 0.00849 0.00000 -0.02054
38 4PZ 0.00077 0.00672 0.01321 0.00000 0.00036
39 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
40 5PY -0.20449 -0.13823 0.15963 0.00000 -0.66368
41 5PZ -0.06109 -0.09744 -0.14913 0.00000 -0.24221
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374
1 1 C 1S 0.03552 0.06733 0.00000 0.00000 -0.01997
2 2S -0.25681 -0.12403 0.00000 0.00000 0.01704
3 3S 2.22084 0.18110 0.00000 0.00000 0.66772
4 4S 7.31211 -0.69638 0.00000 0.00000 1.47800
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.26719 0.00000 0.00000
7 5PZ 0.02069 0.14372 0.00000 0.00000 -0.15056
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -1.00098 0.00000 0.00000
10 6PZ -0.70158 -0.23243 0.00000 0.00000 -1.35410
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.02042 0.00000 0.00000
13 7PZ -0.69971 -0.04832 0.00000 0.00000 -0.59760
14 8D 0 0.00860 -0.03331 0.00000 0.00000 -0.01912
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.01525 0.00000 0.00000
17 8D+2 0.01427 -0.04511 0.00000 0.00000 -0.04067
18 8D-2 0.00000 0.00000 0.00000 0.04985 0.00000
19 9D 0 -0.21379 0.29376 0.00000 0.00000 -0.07972
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.27287 0.00000 0.00000
22 9D+2 -0.42883 0.22505 0.00000 0.00000 0.44336
23 9D-2 0.00000 0.00000 0.00000 -0.37562 0.00000
24 2 H 1S -0.05340 0.14326 0.06119 0.00000 -0.00674
25 2S -2.85473 0.73712 1.53307 0.00000 -0.96294
26 3S -2.12107 -0.13476 -0.85409 0.00000 -0.31287
27 4PX 0.00000 0.00000 0.00000 -0.01555 0.00000
28 4PY 0.01490 0.00532 -0.01071 0.00000 0.01533
29 4PZ -0.00751 0.00425 0.00437 0.00000 -0.02590
30 5PX 0.00000 0.00000 0.00000 1.18525 0.00000
31 5PY 0.60616 0.74133 0.13652 0.00000 0.44878
32 5PZ -0.39834 0.30443 -0.55331 0.00000 1.01238
33 3 H 1S -0.05340 0.14326 -0.06119 0.00000 -0.00674
34 2S -2.85473 0.73712 -1.53307 0.00000 -0.96294
35 3S -2.12107 -0.13476 0.85409 0.00000 -0.31287
36 4PX 0.00000 0.00000 0.00000 0.01555 0.00000
37 4PY -0.01490 -0.00532 -0.01071 0.00000 -0.01533
38 4PZ -0.00751 0.00425 -0.00437 0.00000 -0.02590
39 5PX 0.00000 0.00000 0.00000 -1.18525 0.00000
40 5PY -0.60616 -0.74133 0.13652 0.00000 -0.44878
41 5PZ -0.39834 0.30443 0.55331 0.00000 1.01238
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768
1 1 C 1S 0.00000 0.00000 -0.04627 0.00000 0.00000
2 2S 0.00000 0.00000 -0.07650 0.00000 0.00000
3 3S 0.00000 0.00000 2.61957 0.00000 0.00000
4 4S 0.00000 0.00000 4.12917 0.00000 0.00000
5 5PX 0.09807 0.00000 0.00000 0.00000 -0.23274
6 5PY 0.00000 -0.14026 0.00000 0.03937 0.00000
7 5PZ 0.00000 0.00000 -0.17575 0.00000 0.00000
8 6PX 0.91113 0.00000 0.00000 0.00000 -1.39810
9 6PY 0.00000 -3.61419 0.00000 -5.59762 0.00000
10 6PZ 0.00000 0.00000 -1.36435 0.00000 0.00000
11 7PX 0.32667 0.00000 0.00000 0.00000 -0.59633
12 7PY 0.00000 -3.21932 0.00000 -1.68324 0.00000
13 7PZ 0.00000 0.00000 -0.94600 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.04216 0.00000 0.00000
15 8D+1 -0.00684 0.00000 0.00000 0.00000 -0.04388
16 8D-1 0.00000 0.05562 0.00000 0.00321 0.00000
17 8D+2 0.00000 0.00000 -0.01345 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.58605 0.00000 0.00000
20 9D+1 0.48927 0.00000 0.00000 0.00000 1.15109
21 9D-1 0.00000 0.54815 0.00000 1.64229 0.00000
22 9D+2 0.00000 0.00000 -0.98120 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.03806 0.09766 -0.03761 0.00000
25 2S 0.00000 5.31535 -3.13935 9.06658 0.00000
26 3S 0.00000 2.81055 -0.83670 1.42419 0.00000
27 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996
28 4PY 0.00000 -0.02845 0.00752 0.01179 0.00000
29 4PZ 0.00000 -0.00953 -0.01972 0.01693 0.00000
30 5PX -0.86693 0.00000 0.00000 0.00000 1.43642
31 5PY 0.00000 -0.58430 0.53823 -3.48614 0.00000
32 5PZ 0.00000 1.29711 0.55678 0.32464 0.00000
33 3 H 1S 0.00000 0.03806 0.09766 0.03761 0.00000
34 2S 0.00000 -5.31535 -3.13935 -9.06658 0.00000
35 3S 0.00000 -2.81055 -0.83670 -1.42419 0.00000
36 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996
37 4PY 0.00000 -0.02845 -0.00752 0.01179 0.00000
38 4PZ 0.00000 0.00953 -0.01972 -0.01693 0.00000
39 5PX -0.86693 0.00000 0.00000 0.00000 1.43642
40 5PY 0.00000 -0.58430 -0.53823 -3.48614 0.00000
41 5PZ 0.00000 -1.29711 0.55678 -0.32464 0.00000
21 22 23 24 25
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500
1 1 C 1S -0.12623 -0.08590 0.00000 0.00000 0.05580
2 2S -0.14017 0.05720 0.00000 0.00000 -0.45621
3 3S 9.13114 6.18254 0.00000 0.00000 -0.08134
4 4S 5.67081 1.07200 0.00000 0.00000 -1.77439
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.18712 0.00000 0.00000
7 5PZ 0.08463 -0.25522 0.00000 0.00000 -0.76135
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -5.65995 0.00000 0.00000
10 6PZ -0.92117 -2.15360 0.00000 0.00000 2.16335
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.74166 0.00000 0.00000
13 7PZ -0.30408 -0.36252 0.00000 0.00000 -0.05606
14 8D 0 0.01090 -0.01708 0.00000 0.00000 -0.06117
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.03522 0.00000 0.00000
17 8D+2 -0.04045 0.00833 0.00000 0.00000 -0.13515
18 8D-2 0.00000 0.00000 0.00000 -0.05557 0.00000
19 9D 0 -1.12644 1.39401 0.00000 0.00000 -0.15257
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -1.30083 0.00000 0.00000
22 9D+2 -0.93925 1.17958 0.00000 0.00000 0.53535
23 9D-2 0.00000 0.00000 0.00000 2.66329 0.00000
24 2 H 1S 0.06383 -0.21850 0.09734 0.00000 0.48175
25 2S -6.48566 -2.57946 7.37712 0.00000 0.66653
26 3S -1.16327 -0.40551 0.85487 0.00000 0.42530
27 4PX 0.00000 0.00000 0.00000 0.01628 0.00000
28 4PY 0.01616 -0.02797 0.00369 0.00000 0.04924
29 4PZ 0.00587 -0.00976 -0.01683 0.00000 -0.06656
30 5PX 0.00000 0.00000 0.00000 -2.07298 0.00000
31 5PY 1.72441 2.50718 -2.98342 0.00000 -0.18510
32 5PZ -1.75102 0.41232 2.51948 0.00000 -0.53161
33 3 H 1S 0.06383 -0.21850 -0.09734 0.00000 0.48175
34 2S -6.48566 -2.57946 -7.37712 0.00000 0.66653
35 3S -1.16327 -0.40551 -0.85487 0.00000 0.42530
36 4PX 0.00000 0.00000 0.00000 -0.01628 0.00000
37 4PY -0.01616 0.02797 0.00369 0.00000 -0.04924
38 4PZ 0.00587 -0.00976 0.01683 0.00000 -0.06656
39 5PX 0.00000 0.00000 0.00000 2.07298 0.00000
40 5PY -1.72441 -2.50718 -2.98342 0.00000 0.18510
41 5PZ -1.75102 0.41232 -2.51948 0.00000 -0.53161
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319
1 1 C 1S 0.00000 0.00000 0.01559 0.00000 0.00000
2 2S 0.00000 0.00000 -0.45569 0.00000 0.00000
3 3S 0.00000 0.00000 4.32456 0.00000 0.00000
4 4S 0.00000 0.00000 1.05918 0.00000 0.00000
5 5PX -1.01067 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.87308 0.00000 0.45212 0.00000
7 5PZ 0.00000 0.00000 0.64516 0.00000 0.00000
8 6PX 2.38520 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -5.12964 0.00000 -8.19604 0.00000
10 6PZ 0.00000 0.00000 -3.01539 0.00000 0.00000
11 7PX -0.21858 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.66265 0.00000 -1.86869 0.00000
13 7PZ 0.00000 0.00000 -0.38676 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.08754 0.00000 0.00000
15 8D+1 -0.00997 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.29743 0.00000 -0.56362 0.00000
17 8D+2 0.00000 0.00000 -0.40773 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.75743
19 9D 0 0.00000 0.00000 1.48556 0.00000 0.00000
20 9D+1 -0.42579 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.22686 0.00000 2.26046 0.00000
22 9D+2 0.00000 0.00000 1.44498 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.03930
24 2 H 1S 0.00000 -0.28417 0.62212 0.95077 0.00000
25 2S 0.00000 5.85402 -2.49655 9.17369 0.00000
26 3S 0.00000 0.15841 -0.18850 1.42674 0.00000
27 4PX -0.07199 0.00000 0.00000 0.00000 -0.43642
28 4PY 0.00000 -0.23738 0.25769 -0.06116 0.00000
29 4PZ 0.00000 0.13210 -0.11256 -0.11875 0.00000
30 5PX -0.84483 0.00000 0.00000 0.00000 -0.32866
31 5PY 0.00000 -1.31932 1.69336 -2.33372 0.00000
32 5PZ 0.00000 1.11987 1.07881 0.73064 0.00000
33 3 H 1S 0.00000 0.28417 0.62212 -0.95077 0.00000
34 2S 0.00000 -5.85402 -2.49655 -9.17369 0.00000
35 3S 0.00000 -0.15841 -0.18850 -1.42674 0.00000
36 4PX -0.07199 0.00000 0.00000 0.00000 0.43642
37 4PY 0.00000 -0.23738 -0.25769 -0.06116 0.00000
38 4PZ 0.00000 -0.13210 -0.11256 0.11875 0.00000
39 5PX -0.84483 0.00000 0.00000 0.00000 0.32866
40 5PY 0.00000 -1.31932 -1.69336 -2.33372 0.00000
41 5PZ 0.00000 -1.11987 1.07881 -0.73064 0.00000
31 32 33 34 35
(B1)--V (A1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464
1 1 C 1S 0.00000 -0.03710 -0.12953 0.00000 -0.15053
2 2S 0.00000 -0.51423 -1.78047 0.00000 -1.78421
3 3S 0.00000 2.25918 10.41801 0.00000 10.70668
4 4S 0.00000 1.37761 3.93007 0.00000 2.52288
5 5PX 0.10612 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.10631 0.00000
7 5PZ 0.00000 -0.00465 0.04297 0.00000 -0.16112
8 6PX 0.04230 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -5.31973 0.00000
10 6PZ 0.00000 0.27117 -2.02459 0.00000 -1.93560
11 7PX -0.05530 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.06372 0.00000
13 7PZ 0.00000 -0.12884 -0.51702 0.00000 -0.10607
14 8D 0 0.00000 0.91302 -0.34303 0.00000 0.39022
15 8D+1 0.97354 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.26589 0.00000
17 8D+2 0.00000 -0.00343 0.65193 0.00000 -0.52553
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -1.19369 -0.24689 0.00000 -0.38209
20 9D+1 -0.52890 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.74072 0.00000
22 9D+2 0.00000 -0.85350 -1.34621 0.00000 -0.49643
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.12539 -0.27386 0.85706 -0.72901
25 2S 0.00000 -1.58559 -5.98772 5.72599 -5.16006
26 3S 0.00000 -0.22297 -0.70071 -0.12832 -0.45416
27 4PX -0.32472 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 -0.05900 0.19791 0.35305 0.22608
29 4PZ 0.00000 -0.34454 -0.13307 0.54536 0.52491
30 5PX 0.07913 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 -0.12511 1.43853 -2.09778 1.68231
32 5PZ 0.00000 -0.53170 -0.63848 0.39847 -0.96914
33 3 H 1S 0.00000 -0.12539 -0.27386 -0.85706 -0.72901
34 2S 0.00000 -1.58559 -5.98772 -5.72599 -5.16006
35 3S 0.00000 -0.22297 -0.70071 0.12832 -0.45416
36 4PX -0.32472 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.05900 -0.19791 0.35305 -0.22608
38 4PZ 0.00000 -0.34454 -0.13307 -0.54536 0.52491
39 5PX 0.07913 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.12511 -1.43853 -2.09778 -1.68231
41 5PZ 0.00000 -0.53170 -0.63848 -0.39847 -0.96914
36 37 38 39 40
(B1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234
1 1 C 1S 0.00000 0.00000 0.00000 -0.10499 0.00000
2 2S 0.00000 0.00000 0.00000 -1.72769 0.00000
3 3S 0.00000 0.00000 0.00000 6.79302 0.00000
4 4S 0.00000 0.00000 0.00000 1.85760 0.00000
5 5PX -0.31675 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.67090 0.00000 0.00000 1.35191
7 5PZ 0.00000 0.00000 0.00000 0.42330 0.00000
8 6PX 0.43115 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -5.00966 0.00000 0.00000 2.77291
10 6PZ 0.00000 0.00000 0.00000 -1.20288 0.00000
11 7PX 0.24696 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.72262 0.00000 0.00000 0.31131
13 7PZ 0.00000 0.00000 0.00000 -0.23589 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.47250 0.00000
15 8D+1 0.69114 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.87097 0.00000 0.00000 -1.27917
17 8D+2 0.00000 0.00000 0.00000 -0.36072 0.00000
18 8D-2 0.00000 0.00000 1.16324 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.17938 0.00000
20 9D+1 -0.36151 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.33795 0.00000 0.00000 -0.04524
22 9D+2 0.00000 0.00000 0.00000 -0.53081 0.00000
23 9D-2 0.00000 0.00000 -0.71723 0.00000 0.00000
24 2 H 1S 0.00000 0.64214 0.00000 -0.39263 -1.32112
25 2S 0.00000 5.27306 0.00000 -3.21912 -2.51937
26 3S 0.00000 0.64472 0.00000 -0.39388 -0.09339
27 4PX 0.79129 0.00000 -0.83550 0.00000 0.00000
28 4PY 0.00000 0.19764 0.00000 -0.71983 1.13546
29 4PZ 0.00000 -0.67303 0.00000 -0.29458 -0.13182
30 5PX -0.58118 0.00000 0.68790 0.00000 0.00000
31 5PY 0.00000 -1.64515 0.00000 1.18759 0.41630
32 5PZ 0.00000 1.11267 0.00000 -0.39717 -0.50841
33 3 H 1S 0.00000 -0.64214 0.00000 -0.39263 1.32112
34 2S 0.00000 -5.27306 0.00000 -3.21912 2.51937
35 3S 0.00000 -0.64472 0.00000 -0.39388 0.09339
36 4PX 0.79129 0.00000 0.83550 0.00000 0.00000
37 4PY 0.00000 0.19764 0.00000 0.71983 1.13546
38 4PZ 0.00000 0.67303 0.00000 -0.29458 0.13182
39 5PX -0.58118 0.00000 -0.68790 0.00000 0.00000
40 5PY 0.00000 -1.64515 0.00000 -1.18759 0.41630
41 5PZ 0.00000 -1.11267 0.00000 -0.39717 0.50841
41
(A1)--V
Eigenvalues -- 3.01861
1 1 C 1S -0.10225
2 2S 0.53863
3 3S 5.61071
4 4S 0.94064
5 5PX 0.00000
6 5PY 0.00000
7 5PZ -0.55048
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -1.51373
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.20511
14 8D 0 -0.81795
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 -1.58461
18 8D-2 0.00000
19 9D 0 0.21467
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.01637
23 9D-2 0.00000
24 2 H 1S -1.58247
25 2S -2.42935
26 3S -0.13670
27 4PX 0.00000
28 4PY 0.95372
29 4PZ -0.84628
30 5PX 0.00000
31 5PY 0.88036
32 5PZ 0.09131
33 3 H 1S -1.58247
34 2S -2.42935
35 3S -0.13670
36 4PX 0.00000
37 4PY -0.95372
38 4PZ -0.84628
39 5PX 0.00000
40 5PY -0.88036
41 5PZ 0.09131
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03554
2 2S -0.06658 0.18588
3 3S -0.10443 0.17620 0.19944
4 4S -0.00392 -0.00265 0.00745 0.00317
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02569 0.07241 0.16527 0.02968 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29706
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02048 0.06468 0.12730 0.02007 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03045
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00071 0.00417 0.00878 0.00148 0.00000
14 8D 0 -0.00107 0.00186 0.00440 0.00081 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00429
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00082 0.00067 0.00484 0.00132 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00060 0.00284 0.00029 -0.00080 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00081
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00161 0.00772 0.00647 -0.00037 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000
25 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000
26 3S -0.00023 0.00236 0.00043 -0.00060 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01327
28 4PY 0.00504 -0.00908 -0.00521 0.00123 0.00000
29 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
31 5PY -0.00321 -0.00023 -0.00049 -0.00011 0.00000
32 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000
33 3 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000
34 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000
35 3S -0.00023 0.00236 0.00043 -0.00060 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01327
37 4PY -0.00504 0.00908 0.00521 -0.00123 0.00000
38 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
40 5PY 0.00321 0.00023 0.00049 0.00011 0.00000
41 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000
6 7 8 9 10
6 5PY 0.18862
7 5PZ 0.00000 0.33210
8 6PX 0.00000 0.00000 0.22723
9 6PY 0.01854 0.00000 0.00000 0.00182
10 6PZ 0.00000 0.23305 0.00000 0.00000 0.16468
11 7PX 0.00000 0.00000 0.02329 0.00000 0.00000
12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000
13 7PZ 0.00000 0.01690 0.00000 0.00000 0.01190
14 8D 0 0.00000 0.00897 0.00000 0.00000 0.00629
15 8D+1 0.00000 0.00000 0.00328 0.00000 0.00000
16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000
17 8D+2 0.00000 0.01339 0.00000 0.00000 0.00921
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00639 0.00000 0.00000 -0.00414
20 9D+1 0.00000 0.00000 -0.00062 0.00000 0.00000
21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000
22 9D+2 0.00000 0.00049 0.00000 0.00000 0.00097
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.14652 -0.09551 0.00000 0.01440 -0.05941
25 2S 0.11664 -0.05757 0.00000 0.01147 -0.03873
26 3S 0.01704 -0.00468 0.00000 0.00167 -0.00301
27 4PX 0.00000 0.00000 0.01015 0.00000 0.00000
28 4PY -0.00737 0.00739 0.00000 -0.00072 0.00432
29 4PZ 0.00534 0.00723 0.00000 0.00053 0.00548
30 5PX 0.00000 0.00000 0.00084 0.00000 0.00000
31 5PY -0.02235 -0.00137 0.00000 -0.00220 -0.00096
32 5PZ 0.00535 -0.00952 0.00000 0.00053 -0.00646
33 3 H 1S -0.14652 -0.09551 0.00000 -0.01440 -0.05941
34 2S -0.11664 -0.05757 0.00000 -0.01147 -0.03873
35 3S -0.01704 -0.00468 0.00000 -0.00167 -0.00301
36 4PX 0.00000 0.00000 0.01015 0.00000 0.00000
37 4PY -0.00737 -0.00739 0.00000 -0.00072 -0.00432
38 4PZ -0.00534 0.00723 0.00000 -0.00053 0.00548
39 5PX 0.00000 0.00000 0.00084 0.00000 0.00000
40 5PY -0.02235 0.00137 0.00000 -0.00220 0.00096
41 5PZ -0.00535 -0.00952 0.00000 -0.00053 -0.00646
11 12 13 14 15
11 7PX 0.00239
12 7PY 0.00000 0.00121
13 7PZ 0.00000 0.00000 0.00086
14 8D 0 0.00000 0.00000 0.00046 0.00024
15 8D+1 0.00034 0.00000 0.00000 0.00000 0.00005
16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00067 0.00036 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00031 -0.00018 0.00000
20 9D+1 -0.00006 0.00000 0.00000 0.00000 -0.00001
21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00005 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.01172 -0.00460 -0.00263 0.00000
25 2S 0.00000 -0.00933 -0.00287 -0.00157 0.00000
26 3S 0.00000 -0.00136 -0.00023 -0.00013 0.00000
27 4PX 0.00104 0.00000 0.00000 0.00000 0.00015
28 4PY 0.00000 0.00059 0.00035 0.00021 0.00000
29 4PZ 0.00000 -0.00043 0.00038 0.00019 0.00000
30 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
31 5PY 0.00000 0.00179 -0.00007 -0.00004 0.00000
32 5PZ 0.00000 -0.00043 -0.00048 -0.00026 0.00000
33 3 H 1S 0.00000 0.01172 -0.00460 -0.00263 0.00000
34 2S 0.00000 0.00933 -0.00287 -0.00157 0.00000
35 3S 0.00000 0.00136 -0.00023 -0.00013 0.00000
36 4PX 0.00104 0.00000 0.00000 0.00000 0.00015
37 4PY 0.00000 0.00059 -0.00035 -0.00021 0.00000
38 4PZ 0.00000 0.00043 0.00038 0.00019 0.00000
39 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
40 5PY 0.00000 0.00179 0.00007 0.00004 0.00000
41 5PZ 0.00000 0.00043 -0.00048 -0.00026 0.00000
16 17 18 19 20
16 8D-1 0.00054
17 8D+2 0.00000 0.00057
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00031 0.00000 0.00023
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00008 0.00000 0.00018 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00784 -0.00508 0.00000 0.00417 0.00000
25 2S -0.00624 -0.00259 0.00000 0.00161 0.00000
26 3S -0.00091 -0.00023 0.00000 0.00017 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
28 4PY 0.00039 0.00044 0.00000 -0.00041 0.00000
29 4PZ -0.00029 0.00023 0.00000 -0.00001 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00120 -0.00005 0.00000 0.00003 0.00000
32 5PZ -0.00029 -0.00042 0.00000 0.00025 0.00000
33 3 H 1S 0.00784 -0.00508 0.00000 0.00417 0.00000
34 2S 0.00624 -0.00259 0.00000 0.00161 0.00000
35 3S 0.00091 -0.00023 0.00000 0.00017 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
37 4PY 0.00039 -0.00044 0.00000 0.00041 0.00000
38 4PZ 0.00029 0.00023 0.00000 -0.00001 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00120 0.00005 0.00000 -0.00003 0.00000
41 5PZ 0.00029 -0.00042 0.00000 0.00025 0.00000
21 22 23 24 25
21 9D-1 0.00077
22 9D+2 0.00000 0.00034
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00935 0.00404 0.00000 0.19304
25 2S 0.00744 0.00083 0.00000 0.11815 0.08459
26 3S 0.00109 0.00015 0.00000 0.01644 0.01175
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00047 -0.00047 0.00000 -0.01376 -0.00709
29 4PZ 0.00034 0.00024 0.00000 0.00486 0.00264
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00143 0.00000 0.00000 -0.01689 -0.01360
32 5PZ 0.00034 0.00011 0.00000 0.00836 0.00529
33 3 H 1S -0.00935 0.00404 0.00000 -0.03460 -0.06307
34 2S -0.00744 0.00083 0.00000 -0.06307 -0.05968
35 3S -0.00109 0.00015 0.00000 -0.01003 -0.00932
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00047 0.00047 0.00000 0.00231 -0.00203
38 4PZ -0.00034 0.00024 0.00000 -0.00344 -0.00397
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00143 0.00000 0.00000 -0.01783 -0.01403
41 5PZ -0.00034 0.00011 0.00000 0.00004 -0.00133
26 27 28 29 30
26 3S 0.00167
27 4PX 0.00000 0.00045
28 4PY -0.00098 0.00000 0.00113
29 4PZ 0.00048 0.00000 -0.00037 0.00046
30 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
31 5PY -0.00200 0.00000 0.00083 -0.00066 0.00000
32 5PZ 0.00067 0.00000 -0.00059 0.00002 0.00000
33 3 H 1S -0.01003 0.00000 -0.00231 -0.00344 0.00000
34 2S -0.00932 0.00000 0.00203 -0.00397 0.00000
35 3S -0.00140 0.00000 0.00035 -0.00048 0.00000
36 4PX 0.00000 0.00045 0.00000 0.00000 0.00004
37 4PY -0.00035 0.00000 -0.00055 -0.00005 0.00000
38 4PZ -0.00048 0.00000 0.00005 0.00016 0.00000
39 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
40 5PY -0.00204 0.00000 0.00091 -0.00061 0.00000
41 5PZ -0.00029 0.00000 -0.00017 -0.00028 0.00000
31 32 33 34 35
31 5PY 0.00266
32 5PZ -0.00060 0.00047
33 3 H 1S 0.01783 0.00004 0.19304
34 2S 0.01403 -0.00133 0.11815 0.08459
35 3S 0.00204 -0.00029 0.01644 0.01175 0.00167
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00091 0.00017 0.01376 0.00709 0.00098
38 4PZ 0.00061 -0.00028 0.00486 0.00264 0.00048
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00263 -0.00067 0.01689 0.01360 0.00200
41 5PZ 0.00067 0.00017 0.00836 0.00529 0.00067
36 37 38 39 40
36 4PX 0.00045
37 4PY 0.00000 0.00113
38 4PZ 0.00000 0.00037 0.00046
39 5PX 0.00004 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00083 0.00066 0.00000 0.00266
41 5PZ 0.00000 0.00059 0.00002 0.00000 0.00060
41
41 5PZ 0.00047
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02882
2 2S -0.04952 0.14260
3 3S -0.07564 0.10317 0.07621
4 4S -0.00016 -0.01220 -0.00865 0.00106
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02055 -0.04489 -0.03268 0.00382 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.01253 -0.01908 -0.01403 0.00161 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00166 -0.00185 -0.00138 0.00015 0.00000
14 8D 0 0.00018 -0.00130 -0.00093 0.00011 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00096 -0.00383 -0.00275 0.00033 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00132 0.00466 0.00336 -0.00040 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00123 0.00676 0.00484 -0.00058 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000
25 2S -0.00030 0.02583 0.01835 -0.00225 0.00000
26 3S -0.00074 0.00367 0.00263 -0.00032 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00563 -0.01058 -0.00773 0.00090 0.00000
29 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00340 0.00025 0.00031 -0.00001 0.00000
32 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000
33 3 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000
34 2S -0.00030 0.02583 0.01835 -0.00225 0.00000
35 3S -0.00074 0.00367 0.00263 -0.00032 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00563 0.01058 0.00773 -0.00090 0.00000
38 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00340 -0.00025 -0.00031 0.00001 0.00000
41 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000
6 7 8 9 10
6 5PY 0.18862
7 5PZ 0.00000 0.01416
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.01854 0.00000 0.00000 0.00182
10 6PZ 0.00000 0.00603 0.00000 0.00000 0.00259
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000
13 7PZ 0.00000 0.00059 0.00000 0.00000 0.00025
14 8D 0 0.00000 0.00041 0.00000 0.00000 0.00017
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000
17 8D+2 0.00000 0.00120 0.00000 0.00000 0.00051
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00147 0.00000 0.00000 -0.00062
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000
22 9D+2 0.00000 -0.00212 0.00000 0.00000 -0.00090
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.14652 -0.03056 0.00000 0.01440 -0.01303
25 2S 0.11664 -0.00809 0.00000 0.01147 -0.00340
26 3S 0.01704 -0.00115 0.00000 0.00167 -0.00049
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00737 0.00334 0.00000 -0.00072 0.00143
29 4PZ 0.00534 -0.00112 0.00000 0.00053 -0.00048
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.02235 -0.00009 0.00000 -0.00220 -0.00005
32 5PZ 0.00535 -0.00116 0.00000 0.00053 -0.00049
33 3 H 1S -0.14652 -0.03056 0.00000 -0.01440 -0.01303
34 2S -0.11664 -0.00809 0.00000 -0.01147 -0.00340
35 3S -0.01704 -0.00115 0.00000 -0.00167 -0.00049
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00737 -0.00334 0.00000 -0.00072 -0.00143
38 4PZ -0.00534 -0.00112 0.00000 -0.00053 -0.00048
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.02235 0.00009 0.00000 -0.00220 0.00005
41 5PZ -0.00535 -0.00116 0.00000 -0.00053 -0.00049
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00121
13 7PZ 0.00000 0.00000 0.00003
14 8D 0 0.00000 0.00000 0.00002 0.00001
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00005 0.00003 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00006 -0.00004 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00009 -0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.01172 -0.00127 -0.00088 0.00000
25 2S 0.00000 -0.00933 -0.00033 -0.00024 0.00000
26 3S 0.00000 -0.00136 -0.00005 -0.00003 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00059 0.00014 0.00010 0.00000
29 4PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00179 -0.00001 0.00000 0.00000
32 5PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000
33 3 H 1S 0.00000 0.01172 -0.00127 -0.00088 0.00000
34 2S 0.00000 0.00933 -0.00033 -0.00024 0.00000
35 3S 0.00000 0.00136 -0.00005 -0.00003 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00000 0.00059 -0.00014 -0.00010 0.00000
38 4PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00179 0.00001 0.00000 0.00000
41 5PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000
16 17 18 19 20
16 8D-1 0.00054
17 8D+2 0.00000 0.00010
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00013 0.00000 0.00015
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00018 0.00000 0.00022 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00784 -0.00259 0.00000 0.00316 0.00000
25 2S -0.00624 -0.00070 0.00000 0.00085 0.00000
26 3S -0.00091 -0.00010 0.00000 0.00012 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00039 0.00028 0.00000 -0.00034 0.00000
29 4PZ -0.00029 -0.00009 0.00000 0.00012 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00120 -0.00001 0.00000 0.00001 0.00000
32 5PZ -0.00029 -0.00010 0.00000 0.00012 0.00000
33 3 H 1S 0.00784 -0.00259 0.00000 0.00316 0.00000
34 2S 0.00624 -0.00070 0.00000 0.00085 0.00000
35 3S 0.00091 -0.00010 0.00000 0.00012 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00039 -0.00028 0.00000 0.00034 0.00000
38 4PZ 0.00029 -0.00009 0.00000 0.00012 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00120 0.00001 0.00000 -0.00001 0.00000
41 5PZ 0.00029 -0.00010 0.00000 0.00012 0.00000
21 22 23 24 25
21 9D-1 0.00077
22 9D+2 0.00000 0.00032
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00935 0.00458 0.00000 0.17977
25 2S 0.00744 0.00123 0.00000 0.10804 0.07689
26 3S 0.00109 0.00017 0.00000 0.01572 0.01120
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00047 -0.00050 0.00000 -0.01294 -0.00646
29 4PZ 0.00034 0.00017 0.00000 0.00656 0.00394
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00143 0.00001 0.00000 -0.01715 -0.01380
32 5PZ 0.00034 0.00018 0.00000 0.00665 0.00399
33 3 H 1S -0.00935 0.00458 0.00000 -0.04787 -0.07318
34 2S -0.00744 0.00123 0.00000 -0.07318 -0.06738
35 3S -0.00109 0.00017 0.00000 -0.01075 -0.00987
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00047 0.00050 0.00000 0.00148 -0.00266
38 4PZ -0.00034 0.00017 0.00000 -0.00174 -0.00267
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00143 -0.00001 0.00000 -0.01757 -0.01384
41 5PZ -0.00034 0.00018 0.00000 -0.00166 -0.00263
26 27 28 29 30
26 3S 0.00163
27 4PX 0.00000 0.00000
28 4PY -0.00094 0.00000 0.00108
29 4PZ 0.00057 0.00000 -0.00047 0.00024
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00201 0.00000 0.00085 -0.00062 0.00000
32 5PZ 0.00058 0.00000 -0.00048 0.00024 0.00000
33 3 H 1S -0.01075 0.00000 -0.00148 -0.00174 0.00000
34 2S -0.00987 0.00000 0.00266 -0.00267 0.00000
35 3S -0.00144 0.00000 0.00039 -0.00039 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00039 0.00000 -0.00050 0.00006 0.00000
38 4PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00202 0.00000 0.00090 -0.00064 0.00000
41 5PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000
31 32 33 34 35
31 5PY 0.00266
32 5PZ -0.00063 0.00025
33 3 H 1S 0.01757 -0.00166 0.17977
34 2S 0.01384 -0.00263 0.10804 0.07689
35 3S 0.00202 -0.00039 0.01572 0.01120 0.00163
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00090 0.00006 0.01294 0.00646 0.00094
38 4PZ 0.00064 -0.00006 0.00656 0.00394 0.00057
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00264 -0.00064 0.01715 0.01380 0.00201
41 5PZ 0.00064 -0.00005 0.00665 0.00399 0.00058
36 37 38 39 40
36 4PX 0.00000
37 4PY 0.00000 0.00108
38 4PZ 0.00000 0.00047 0.00024
39 5PX 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00085 0.00062 0.00000 0.00266
41 5PZ 0.00000 0.00048 0.00024 0.00000 0.00063
41
41 5PZ 0.00025
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06436
2 2S -0.02393 0.32848
3 3S -0.03234 0.22361 0.27565
4 4S -0.00030 -0.00631 -0.00092 0.00423
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15767
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00463
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000
25 2S 0.00060 0.01591 0.00436 -0.00627 0.00000
26 3S -0.00005 0.00170 0.00171 -0.00082 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00302
28 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000
29 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00034
31 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000
32 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000
33 3 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000
34 2S 0.00060 0.01591 0.00436 -0.00627 0.00000
35 3S -0.00005 0.00170 0.00171 -0.00082 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00302
37 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000
38 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00034
40 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000
41 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000
6 7 8 9 10
6 5PY 0.37724
7 5PZ 0.00000 0.34626
8 6PX 0.00000 0.00000 0.22723
9 6PY 0.01968 0.00000 0.00000 0.00365
10 6PZ 0.00000 0.12690 0.00000 0.00000 0.16727
11 7PX 0.00000 0.00000 0.01397 0.00000 0.00000
12 7PY -0.00459 0.00000 0.00000 -0.00178 0.00000
13 7PZ 0.00000 0.00266 0.00000 0.00000 0.00729
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601
25 2S 0.04485 0.00538 0.00000 0.01119 0.00876
26 3S 0.00106 0.00008 0.00000 0.00046 0.00021
27 4PX 0.00000 0.00000 0.00299 0.00000 0.00000
28 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064
29 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124
30 5PX 0.00000 0.00000 0.00062 0.00000 0.00000
31 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016
32 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463
33 3 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601
34 2S 0.04485 0.00538 0.00000 0.01119 0.00876
35 3S 0.00106 0.00008 0.00000 0.00046 0.00021
36 4PX 0.00000 0.00000 0.00299 0.00000 0.00000
37 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064
38 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124
39 5PX 0.00000 0.00000 0.00062 0.00000 0.00000
40 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016
41 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463
11 12 13 14 15
11 7PX 0.00239
12 7PY 0.00000 0.00241
13 7PZ 0.00000 0.00000 0.00089
14 8D 0 0.00000 0.00000 0.00000 0.00025
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005
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 -0.00011 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000
25 2S 0.00000 -0.00750 0.00055 0.00004 0.00000
26 3S 0.00000 -0.00080 0.00003 0.00000 0.00000
27 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003
28 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000
29 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000
30 5PX 0.00005 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00154 0.00000 0.00000 0.00000
32 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000
33 3 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000
34 2S 0.00000 -0.00750 0.00055 0.00004 0.00000
35 3S 0.00000 -0.00080 0.00003 0.00000 0.00000
36 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003
37 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000
38 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000
39 5PX 0.00005 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00154 0.00000 0.00000 0.00000
41 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000
16 17 18 19 20
16 8D-1 0.00108
17 8D+2 0.00000 0.00067
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00038
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00065 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00013 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000
25 2S 0.00061 0.00019 0.00000 -0.00014 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00017 0.00003 0.00000 0.00011 0.00000
29 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000
32 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000
33 3 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000
34 2S 0.00061 0.00019 0.00000 -0.00014 0.00000
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00017 0.00003 0.00000 0.00011 0.00000
38 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000
41 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000
21 22 23 24 25
21 9D-1 0.00153
22 9D+2 0.00000 0.00066
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S -0.00464 -0.00251 0.00000 0.37281
25 2S -0.00202 -0.00033 0.00000 0.15491 0.16147
26 3S -0.00003 -0.00001 0.00000 0.00977 0.01624
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00002 0.00019 0.00000 0.00000 0.00000
29 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00031 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000
33 3 H 1S -0.00464 -0.00251 0.00000 -0.00249 -0.02347
34 2S -0.00202 -0.00033 0.00000 -0.02347 -0.05368
35 3S -0.00003 -0.00001 0.00000 -0.00425 -0.00968
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY 0.00002 0.00019 0.00000 0.00015 -0.00058
38 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00031 0.00000 0.00000 -0.01201 -0.01443
41 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00331
27 4PX 0.00000 0.00045
28 4PY 0.00000 0.00000 0.00220
29 4PZ 0.00000 0.00000 0.00000 0.00070
30 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00079 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00012 0.00000
33 3 H 1S -0.00425 0.00000 0.00015 0.00000 0.00000
34 2S -0.00968 0.00000 -0.00058 0.00000 0.00000
35 3S -0.00231 0.00000 -0.00003 0.00000 0.00000
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00003 0.00000 0.00006 0.00000 0.00000
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00093 0.00000 -0.00037 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
31 32 33 34 35
31 5PY 0.00532
32 5PZ 0.00000 0.00072
33 3 H 1S -0.01201 0.00000 0.37281
34 2S -0.01443 0.00000 0.15491 0.16147
35 3S -0.00093 0.00000 0.00977 0.01624 0.00331
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 4PY -0.00037 0.00000 0.00000 0.00000 0.00000
38 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.00193 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PX 0.00045
37 4PY 0.00000 0.00220
38 4PZ 0.00000 0.00000 0.00070
39 5PX 0.00002 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00079 0.00000 0.00000 0.00532
41 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000
41
41 5PZ 0.00072
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99919 0.99971 0.99948 0.00023
2 2S 0.69404 0.38032 0.31372 0.06660
3 3S 0.57946 0.34059 0.23887 0.10171
4 4S -0.03272 -0.01231 -0.02041 0.00810
5 5PX 0.55737 0.55737 0.00000 0.55737
6 5PY 0.71027 0.35514 0.35514 0.00000
7 5PZ 0.52670 0.49772 0.02898 0.46874
8 6PX 0.40608 0.40608 0.00000 0.40608
9 6PY 0.07207 0.03604 0.03604 0.00000
10 6PZ 0.34557 0.33298 0.01259 0.32039
11 7PX 0.02133 0.02133 0.00000 0.02133
12 7PY -0.02777 -0.01388 -0.01388 0.00000
13 7PZ 0.01263 0.01206 0.00057 0.01149
14 8D 0 0.00093 0.00072 0.00021 0.00052
15 8D+1 -0.00001 -0.00001 0.00000 -0.00001
16 8D-1 0.00937 0.00469 0.00469 0.00000
17 8D+2 0.00555 0.00384 0.00171 0.00214
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00163 -0.00097 -0.00066 -0.00031
20 9D+1 0.00001 0.00001 0.00000 0.00001
21 9D-1 -0.01081 -0.00541 -0.00541 0.00000
22 9D+2 -0.00487 -0.00218 -0.00269 0.00051
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.74091 0.37849 0.36242 0.01607
25 2S 0.30694 0.15270 0.15424 -0.00153
26 3S 0.01567 0.00758 0.00809 -0.00051
27 4PX 0.00658 0.00658 0.00000 0.00658
28 4PY 0.01968 0.01000 0.00968 0.00033
29 4PZ 0.00777 0.00566 0.00211 0.00355
30 5PX 0.00104 0.00104 0.00000 0.00104
31 5PY -0.02540 -0.01259 -0.01280 0.00021
32 5PZ -0.00456 -0.00636 0.00180 -0.00816
33 3 H 1S 0.74091 0.37849 0.36242 0.01607
34 2S 0.30694 0.15270 0.15424 -0.00153
35 3S 0.01567 0.00758 0.00809 -0.00051
36 4PX 0.00658 0.00658 0.00000 0.00658
37 4PY 0.01968 0.01000 0.00968 0.00033
38 4PZ 0.00777 0.00566 0.00211 0.00355
39 5PX 0.00104 0.00104 0.00000 0.00104
40 5PY -0.02540 -0.01259 -0.01280 0.00021
41 5PZ -0.00456 -0.00636 0.00180 -0.00816
Condensed to atoms (all electrons):
1 2 3
1 C 5.163735 0.349514 0.349514
2 H 0.349514 0.910681 -0.191577
3 H 0.349514 -0.191577 0.910681
Atomic-Atomic Spin Densities.
1 2 3
1 C 2.019250 -0.027183 -0.027183
2 H -0.027183 0.036836 0.007906
3 H -0.027183 0.007906 0.036836
Mulliken charges and spin densities:
1 2
1 C 0.137237 1.964884
2 H -0.068618 0.017558
3 H -0.068618 0.017558
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>= 24.3272
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.5864 Tot= 0.5864
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2978 YY= -5.8818 ZZ= -7.7475
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9888 YY= 1.4273 ZZ= -0.4385
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0220 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3657 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9589 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.5836 YYYY= -13.2267 ZZZZ= -10.7763 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.5588 XXZZ= -3.5811 YYZZ= -4.1881
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.140519694204D+00 E-N=-1.027200208366D+02 KE= 3.887628213514D+01
Symmetry A1 KE= 3.580721078546D+01
Symmetry A2 KE= 3.055774892793D-34
Symmetry B1 KE= 1.139521298109D+00
Symmetry B2 KE= 1.929550051572D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.273136 16.040118
2 (A1)--O -0.942461 1.251698
3 (B2)--O -0.625106 0.964775
4 (A1)--O -0.447835 1.223578
5 (B1)--O -0.401698 1.139521
6 (A1)--V 0.037985 0.079116
7 (B2)--V 0.056175 0.075671
8 (A1)--V 0.111475 0.170800
9 (B1)--V 0.115970 0.189126
10 (B2)--V 0.159784 0.199197
11 (A1)--V 0.173388 0.284234
12 (A1)--V 0.244108 0.579796
13 (B2)--V 0.298768 0.569366
14 (A2)--V 0.344895 0.422482
15 (A1)--V 0.393741 0.531627
16 (B1)--V 0.407718 0.508781
17 (B2)--V 0.460201 0.593017
18 (A1)--V 0.489863 0.663483
19 (B2)--V 0.515457 0.583813
20 (B1)--V 0.517682 0.669457
21 (A1)--V 0.540544 0.829741
22 (A1)--V 0.607005 1.081355
23 (B2)--V 0.636449 0.797979
24 (A2)--V 0.642865 0.715913
25 (A1)--V 0.855001 1.829155
26 (B1)--V 0.857327 1.964334
27 (B2)--V 0.972258 2.177753
28 (A1)--V 1.080724 1.995283
29 (B2)--V 1.415918 2.060791
30 (A2)--V 1.513194 2.013106
31 (B1)--V 1.585785 2.135315
32 (A1)--V 1.610775 2.143909
33 (A1)--V 1.677839 2.294223
34 (B2)--V 1.763609 2.289399
35 (A1)--V 1.994645 2.584811
36 (B1)--V 2.003611 2.495092
37 (B2)--V 2.299855 3.042974
38 (A2)--V 2.312554 2.766510
39 (A1)--V 2.367407 3.109649
40 (B2)--V 2.822345 4.440330
41 (A1)--V 3.018613 4.257728
Total kinetic energy from orbitals= 4.123938112663D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.38760 217.86915 77.74113 72.67333
2 H(1) 0.01179 26.34870 9.40187 8.78898
3 H(1) 0.01179 26.34870 9.40187 8.78898
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.671162 -1.051853 0.380691
2 Atom -0.051798 0.093043 -0.041245
3 Atom -0.051798 0.093043 -0.041245
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.079381
3 Atom 0.000000 0.000000 0.079381
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0519 -141.149 -50.365 -47.082 0.0000 1.0000 0.0000
1 C(13) Bbb 0.3807 51.085 18.228 17.040 0.0000 0.0000 1.0000
Bcc 0.6712 90.063 32.137 30.042 1.0000 0.0000 0.0000
Baa -0.0781 -41.654 -14.863 -13.894 0.0000 0.4208 0.9071
2 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000
Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 -0.4208
Baa -0.0781 -41.654 -14.863 -13.894 0.0000 -0.4208 0.9071
3 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000
Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 0.4208
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2(3)\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809
7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B
1\HF=-38.9228832\MP2=-39.0247545\MP3=-39.0423574\PUHF=-38.9228832\PMP2
-0=-39.0247545\MP4SDQ=-39.0450333\CCSD=-39.0457687\CCSD(T)=-39.048075\
RMSD=7.197e-09\PG=C02V [C2(C1),SGV(H2)]\\@
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
-- RUSSELL T. PACK, APRIL 1978
Job cpu time: 0 days 0 hours 18 minutes 57.6 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:17:26 2019.
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