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srDFT_G2/G09/Large_core/Molecules/avdz/H2CO.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=H2CO.inp
Output=H2CO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104314.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104315.
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 18:50:39 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
C 1 RCO
H 2 RH 1 THETA
H 2 RH 1 THETA 3 180. 0
Variables:
RCO 1.19996
THETA 122.47953
RH 1.11087
NAtoms= 4 NQM= 4 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 4
IAtWgt= 16 12 1 1
AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:50:39 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 8 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.199960
3 1 0 0.937109 0.000000 1.796494
4 1 0 -0.937109 0.000000 1.796494
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 C 1.199960 0.000000
3 H 2.026219 1.110868 0.000000
4 H 2.026219 1.110868 1.874219 0.000000
Stoichiometry CH2O
Framework group C2V[C2(CO),SGV(H2)]
Deg. of freedom 3
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 8 0 0.000000 0.000000 0.674547
2 6 0 0.000000 0.000000 -0.525413
3 1 0 0.000000 0.937109 -1.121947
4 1 0 0.000000 -0.937109 -1.121947
---------------------------------------------------------------------
Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
Leave Link 202 at Thu Apr 4 18:50:40 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: 4 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799
0.3320000000D+00 0.1000000000D+01
Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -0.992886712345
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 C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -0.992886712345
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 C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -0.992886712345
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -0.992886712345
0.4690000000D-01 0.1000000000D+01
Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -0.992886712345
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -0.992886712345
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -0.992886712345
0.4041000000D-01 0.1000000000D+01
Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -0.992886712345
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -0.992886712345
0.1510000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.770880095692 -2.120172618162
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.770880095692 -2.120172618162
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.770880095692 -2.120172618162
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.770880095692 -2.120172618162
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.770880095692 -2.120172618162
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.770880095692 -2.120172618162
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.770880095692 -2.120172618162
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.770880095692 -2.120172618162
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.770880095692 -2.120172618162
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.770880095692 -2.120172618162
0.1410000000D+00 0.1000000000D+01
There are 33 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
There are 29 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
64 basis functions, 108 primitive gaussians, 68 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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 18:50:40 2019, MaxMem= 13421772800 cpu: 1.1
(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.
One-electron integral symmetry used in STVInt
NBasis= 64 RedAO= T EigKep= 8.93D-04 NBF= 29 6 12 17
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 12 17
Leave Link 302 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 3.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -113.952908899702
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2)
(B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2)
(A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
(B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1)
(A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2)
(A1) (A2) (A1) (B1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 4.3
(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=3059080.
IVT= 34722 IEndB= 34722 NGot= 13421772800 MDV= 13420593309
LenX= 13420593309 LenY= 13420588244
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.827517146504
DIIS: error= 3.75D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.827517146504 IErMin= 1 ErrMin= 3.75D-02
ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02
IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.427 Goal= None Shift= 0.000
GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.17D-03 MaxDP=9.18D-02 OVMax= 1.06D-01
Cycle 2 Pass 1 IDiag 1:
E= -113.869152349097 Delta-E= -0.041635202593 Rises=F Damp=F
DIIS: error= 2.21D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.869152349097 IErMin= 2 ErrMin= 2.21D-02
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 9.22D-02
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
Coeff-Com: 0.282D+00 0.718D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.219D+00 0.781D+00
Gap= 0.500 Goal= None Shift= 0.000
RMSDP=1.76D-03 MaxDP=4.35D-02 DE=-4.16D-02 OVMax= 5.54D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.882674664633 Delta-E= -0.013522315537 Rises=F Damp=F
DIIS: error= 9.92D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.882674664633 IErMin= 3 ErrMin= 9.92D-03
ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 2.20D-02
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02
Coeff-Com: -0.207D-01 0.265D+00 0.755D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.187D-01 0.239D+00 0.780D+00
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=5.71D-04 MaxDP=1.58D-02 DE=-1.35D-02 OVMax= 2.22D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.885218716000 Delta-E= -0.002544051367 Rises=F Damp=F
DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.885218716000 IErMin= 4 ErrMin= 1.59D-03
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 3.60D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
Coeff-Com: -0.128D-01 0.149D-01 0.180D+00 0.818D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.126D-01 0.147D-01 0.177D+00 0.821D+00
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.14D-04 MaxDP=2.27D-03 DE=-2.54D-03 OVMax= 3.19D-03
Cycle 5 Pass 1 IDiag 1:
E= -113.885310189756 Delta-E= -0.000091473756 Rises=F Damp=F
DIIS: error= 3.43D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.885310189756 IErMin= 5 ErrMin= 3.43D-04
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.90D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
Coeff-Com: 0.312D-02-0.179D-01-0.775D-01-0.162D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.311D-02-0.179D-01-0.772D-01-0.162D+00 0.125D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.85D-05 MaxDP=1.05D-03 DE=-9.15D-05 OVMax= 1.57D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.885318237475 Delta-E= -0.000008047718 Rises=F Damp=F
DIIS: error= 1.18D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.885318237475 IErMin= 6 ErrMin= 1.18D-04
ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.91D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
Coeff-Com: -0.532D-03 0.490D-02 0.224D-01 0.297D-03-0.433D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.531D-03 0.490D-02 0.224D-01 0.296D-03-0.432D+00 0.141D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=1.75D-05 MaxDP=3.61D-04 DE=-8.05D-06 OVMax= 6.65D-04
Cycle 7 Pass 1 IDiag 1:
E= -113.885319337391 Delta-E= -0.000001099916 Rises=F Damp=F
DIIS: error= 3.23D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.885319337391 IErMin= 7 ErrMin= 3.23D-05
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00
Coeff-Com: 0.154D+01
Coeff: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00
Coeff: 0.154D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.10D-06 OVMax= 3.04D-04
Cycle 8 Pass 1 IDiag 1:
E= -113.885319473239 Delta-E= -0.000000135848 Rises=F Damp=F
DIIS: error= 5.21D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.885319473239 IErMin= 8 ErrMin= 5.21D-06
ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.39D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00
Coeff-Com: -0.593D+00 0.144D+01
Coeff: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00
Coeff: -0.593D+00 0.144D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=1.27D-06 MaxDP=2.07D-05 DE=-1.36D-07 OVMax= 4.15D-05
Cycle 9 Pass 1 IDiag 1:
E= -113.885319476448 Delta-E= -0.000000003209 Rises=F Damp=F
DIIS: error= 7.27D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.885319476448 IErMin= 9 ErrMin= 7.27D-07
ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01
Coeff-Com: 0.154D+00-0.490D+00 0.137D+01
Coeff: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01
Coeff: 0.154D+00-0.490D+00 0.137D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=1.72D-07 MaxDP=3.51D-06 DE=-3.21D-09 OVMax= 4.23D-06
Cycle 10 Pass 1 IDiag 1:
E= -113.885319476503 Delta-E= -0.000000000055 Rises=F Damp=F
DIIS: error= 1.34D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.885319476503 IErMin=10 ErrMin= 1.34D-07
ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02
Coeff-Com: -0.231D-01 0.835D-01-0.332D+00 0.127D+01
Coeff: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02
Coeff: -0.231D-01 0.835D-01-0.332D+00 0.127D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=3.03D-08 MaxDP=3.84D-07 DE=-5.50D-11 OVMax= 5.80D-07
Cycle 11 Pass 1 IDiag 1:
E= -113.885319476502 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.34D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -113.885319476503 IErMin=11 ErrMin= 1.34D-08
ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 4.06D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03
Coeff-Com: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01
Coeff: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03
Coeff: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=3.53D-09 MaxDP=4.54D-08 DE= 8.53D-14 OVMax= 7.33D-08
SCF Done: E(ROHF) = -113.885319477 A.U. after 11 cycles
NFock= 11 Conv=0.35D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.136744677838D+02 PE=-3.310156721548D+02 EE= 7.211073270482D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 14.4
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.12D-04
Largest core mixing into a valence orbital is 3.71D-05
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 3.71D-05
Range of M.O.s used for correlation: 3 64
NBasis= 64 NAE= 8 NBE= 8 NFC= 2 NFV= 0
NROrb= 62 NOA= 6 NOB= 6 NVA= 56 NVB= 56
**** Warning!!: The largest alpha MO coefficient is 0.11305203D+02
**** Warning!!: The largest beta MO coefficient is 0.11305203D+02
Singles contribution to E2= -0.2708425046D-15
Leave Link 801 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 6 LenV= 13421518989
LASXX= 172357 LTotXX= 172357 LenRXX= 357136
LTotAB= 184779 MaxLAS= 708660 LenRXY= 0
NonZer= 529493 LenScr= 1441792 LnRSAI= 708660
LnScr1= 1572864 LExtra= 0 Total= 4080452
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 6 LenV= 13421518989
LASXX= 172357 LTotXX= 172357 LenRXX= 322549
LTotAB= 150192 MaxLAS= 708660 LenRXY= 0
NonZer= 494906 LenScr= 1441792 LnRSAI= 708660
LnScr1= 1572864 LExtra= 0 Total= 4045865
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1300873024D-01 E2= -0.4146310416D-01
alpha-beta T2 = 0.7890907892D-01 E2= -0.2497817741D+00
beta-beta T2 = 0.1300873024D-01 E2= -0.4146310416D-01
ANorm= 0.1051154860D+01
E2 = -0.3327079824D+00 EUMP2 = -0.11421802745887D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11388531948D+03 E(PMP2)= -0.11421802746D+03
Leave Link 804 at Thu Apr 4 18:50:42 2019, MaxMem= 13421772800 cpu: 9.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=2991770.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
MP4(R+Q)= 0.13599040D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.7998560D-02 conv= 1.00D-05.
RLE energy= -0.3268036165
E3= -0.75880001D-02 EROMP3= -0.11422561546D+03
E4(SDQ)= -0.78045284D-02 ROMP4(SDQ)= -0.11423341999D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32669694 E(Corr)= -114.21201642
NORM(A)= 0.10488662D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.1399750D-01 conv= 1.00D-05.
RLE energy= -0.3282984470
DE(Corr)= -0.33371977 E(CORR)= -114.21903924 Delta=-7.02D-03
NORM(A)= 0.10492958D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.3739901D-01 conv= 1.00D-05.
RLE energy= -0.3360089816
DE(Corr)= -0.33602989 E(CORR)= -114.22134936 Delta=-2.31D-03
NORM(A)= 0.10529136D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.2583475D-01 conv= 1.00D-05.
RLE energy= -0.3497825648
DE(Corr)= -0.33960971 E(CORR)= -114.22492919 Delta=-3.58D-03
NORM(A)= 0.10642602D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 6.5173813D-02 conv= 1.00D-05.
RLE energy= -0.3457826519
DE(Corr)= -0.34901838 E(CORR)= -114.23433786 Delta=-9.41D-03
NORM(A)= 0.10607122D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.9300557D-02 conv= 1.00D-05.
RLE energy= -0.3471419820
DE(Corr)= -0.34618216 E(CORR)= -114.23150164 Delta= 2.84D-03
NORM(A)= 0.10621248D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.9021909D-03 conv= 1.00D-05.
RLE energy= -0.3471377176
DE(Corr)= -0.34714630 E(CORR)= -114.23246578 Delta=-9.64D-04
NORM(A)= 0.10621390D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 9.5362893D-04 conv= 1.00D-05.
RLE energy= -0.3471395251
DE(Corr)= -0.34714313 E(CORR)= -114.23246260 Delta= 3.17D-06
NORM(A)= 0.10621377D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.0488761D-04 conv= 1.00D-05.
RLE energy= -0.3471389323
DE(Corr)= -0.34713691 E(CORR)= -114.23245638 Delta= 6.22D-06
NORM(A)= 0.10621391D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 8.9222039D-05 conv= 1.00D-05.
RLE energy= -0.3471385866
DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-1.86D-06
NORM(A)= 0.10621392D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.4925039D-05 conv= 1.00D-05.
RLE energy= -0.3471387960
DE(Corr)= -0.34713852 E(CORR)= -114.23245799 Delta= 2.54D-07
NORM(A)= 0.10621394D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.3900828D-05 conv= 1.00D-05.
RLE energy= -0.3471386952
DE(Corr)= -0.34713870 E(CORR)= -114.23245817 Delta=-1.78D-07
NORM(A)= 0.10621395D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.3945314D-06 conv= 1.00D-05.
RLE energy= -0.3471387724
DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-7.93D-08
NORM(A)= 0.10621395D+01
CI/CC converged in 13 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 5.39D-06 Conv= 1.00D-05
Largest amplitude= 6.23D-02
Time for triples= 2984.46 seconds.
T4(CCSD)= -0.13022088D-01
T5(CCSD)= 0.10962709D-02
CCSD(T)= -0.11424438407D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 3350.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1)
(B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2)
(A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2)
(A1) (A2) (A1) (B1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278
Alpha occ. eigenvalues -- -0.65648 -0.54097 -0.44082
Alpha virt. eigenvalues -- 0.03294 0.05111 0.06950 0.08952 0.14925
Alpha virt. eigenvalues -- 0.15453 0.16005 0.21956 0.25799 0.26661
Alpha virt. eigenvalues -- 0.26773 0.32362 0.34318 0.35343 0.44349
Alpha virt. eigenvalues -- 0.45084 0.46811 0.51228 0.55272 0.55530
Alpha virt. eigenvalues -- 0.59281 0.62048 0.64925 0.68198 0.75287
Alpha virt. eigenvalues -- 0.84091 0.90493 0.98724 1.05393 1.21231
Alpha virt. eigenvalues -- 1.21955 1.22918 1.26975 1.42033 1.49120
Alpha virt. eigenvalues -- 1.49237 1.62172 1.63625 1.81842 1.82281
Alpha virt. eigenvalues -- 1.95003 1.95900 2.07644 2.15183 2.20607
Alpha virt. eigenvalues -- 2.21077 2.36577 2.55261 2.64856 2.93178
Alpha virt. eigenvalues -- 3.29579 3.68791 3.69889 3.73708 3.88910
Alpha virt. eigenvalues -- 4.06019
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278
1 1 O 1S 0.99729 -0.00038 -0.19642 0.08590 0.00000
2 2S 0.01692 0.00068 0.40641 -0.19166 0.00000
3 3S -0.01114 -0.00115 0.41520 -0.26839 0.00000
4 4S -0.00536 -0.00007 0.02651 -0.05163 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.34627
7 5PZ -0.00187 -0.00057 -0.13836 -0.15409 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.22775
10 6PZ 0.00377 0.00217 -0.03770 -0.09710 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.01299
13 7PZ 0.00126 0.00011 0.00195 0.00874 0.00000
14 8D 0 0.00027 0.00039 0.01848 0.00624 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 -0.01813
17 8D+2 -0.00019 0.00005 -0.00002 0.00131 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00073 -0.00137 -0.00850 0.01504 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 -0.01888
22 9D+2 -0.00004 0.00009 -0.00052 -0.00209 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00014 0.99772 -0.10656 -0.15715 0.00000
25 2S 0.00068 0.02053 0.21844 0.33659 0.00000
26 3S 0.00657 -0.01966 0.08542 0.18717 0.00000
27 4S 0.00299 -0.00573 -0.00265 -0.00824 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.39887
30 5PZ 0.00036 0.00101 0.19067 -0.17323 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00184
33 6PZ 0.00556 0.00491 -0.01791 -0.03945 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.01472
36 7PZ 0.00020 0.00091 -0.00266 -0.00037 0.00000
37 8D 0 -0.00056 0.00084 0.04081 -0.00665 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00475
40 8D+2 -0.00033 -0.00061 0.00842 -0.00883 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00268 -0.00105 -0.03096 0.03956 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00380
45 9D+2 0.00069 0.00100 -0.00655 0.03046 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00027 0.00026 0.03785 0.24002 0.24476
48 2S 0.00124 0.00959 -0.02638 0.08943 0.20747
49 3S -0.00041 0.00107 0.00061 0.00350 0.01499
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PY 0.00016 0.00032 -0.00737 -0.02452 -0.01366
52 4PZ -0.00031 -0.00020 0.00933 0.01174 0.01164
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
54 5PY 0.00024 -0.00286 -0.00018 0.00190 -0.04434
55 5PZ 0.00073 0.00122 -0.01374 0.02986 0.03617
56 4 H 1S -0.00027 0.00026 0.03785 0.24002 -0.24476
57 2S 0.00124 0.00959 -0.02638 0.08943 -0.20747
58 3S -0.00041 0.00107 0.00061 0.00350 -0.01499
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PY -0.00016 -0.00032 0.00737 0.02452 -0.01366
61 4PZ -0.00031 -0.00020 0.00933 0.01174 -0.01164
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PY -0.00024 0.00286 0.00018 -0.00190 -0.04434
64 5PZ 0.00073 0.00122 -0.01374 0.02986 -0.03617
6 7 8 9 10
(A1)--O (B1)--O (B2)--O (A1)--V (B2)--V
Eigenvalues -- -0.65648 -0.54097 -0.44082 0.03294 0.05111
1 1 O 1S -0.06587 0.00000 0.00000 -0.00188 0.00000
2 2S 0.14786 0.00000 0.00000 0.01414 0.00000
3 3S 0.28658 0.00000 0.00000 -0.06188 0.00000
4 4S 0.12244 0.00000 0.00000 -0.86606 0.00000
5 5PX 0.00000 0.49008 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.53578 0.00000 0.01010
7 5PZ 0.50172 0.00000 0.00000 0.02540 0.00000
8 6PX 0.00000 0.35105 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.39804 0.00000 0.03204
10 6PZ 0.23704 0.00000 0.00000 0.07183 0.00000
11 7PX 0.00000 0.04655 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.10319 0.00000 0.42910
13 7PZ 0.00268 0.00000 0.00000 0.29935 0.00000
14 8D 0 -0.02469 0.00000 0.00000 0.00051 0.00000
15 8D+1 0.00000 -0.02576 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00807 0.00000 0.00489
17 8D+2 -0.00069 0.00000 0.00000 -0.00006 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00804 0.00000 0.00000 -0.00850 0.00000
20 9D+1 0.00000 -0.03045 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.00707 0.00000 -0.01924
22 9D+2 -0.00254 0.00000 0.00000 0.00223 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.01495 0.00000 0.00000 -0.03020 0.00000
25 2S -0.05955 0.00000 0.00000 0.03496 0.00000
26 3S -0.08550 0.00000 0.00000 0.77628 0.00000
27 4S -0.06097 0.00000 0.00000 3.55356 0.00000
28 5PX 0.00000 0.33020 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 -0.19571 0.00000 -0.07173
30 5PZ -0.39050 0.00000 0.00000 -0.05622 0.00000
31 6PX 0.00000 0.16997 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 -0.15857 0.00000 -0.46890
33 6PZ -0.08814 0.00000 0.00000 -0.08512 0.00000
34 7PX 0.00000 0.00317 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 -0.06393 0.00000 -2.40442
36 7PZ -0.00608 0.00000 0.00000 -0.17952 0.00000
37 8D 0 -0.03648 0.00000 0.00000 0.00095 0.00000
38 8D+1 0.00000 0.04636 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.07629 0.00000 0.00235
40 8D+2 -0.00937 0.00000 0.00000 0.00036 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.03266 0.00000 0.00000 0.08983 0.00000
43 9D+1 0.00000 -0.01122 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.01089 0.00000 -0.00442
45 9D+2 0.01702 0.00000 0.00000 -0.05019 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.13137 0.00000 -0.24137 0.00654 -0.02209
48 2S 0.08931 0.00000 -0.09796 -0.51071 0.60580
49 3S 0.00899 0.00000 0.03158 -1.65901 4.75385
50 4PX 0.00000 0.01010 0.00000 0.00000 0.00000
51 4PY -0.01134 0.00000 0.00303 -0.00410 0.00197
52 4PZ -0.00080 0.00000 -0.00842 0.00086 -0.00218
53 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000
54 5PY -0.00598 0.00000 -0.00371 0.13062 -0.11420
55 5PZ 0.02213 0.00000 0.02338 -0.02196 0.14635
56 4 H 1S 0.13137 0.00000 0.24137 0.00654 0.02209
57 2S 0.08931 0.00000 0.09796 -0.51071 -0.60580
58 3S 0.00899 0.00000 -0.03158 -1.65901 -4.75385
59 4PX 0.00000 0.01010 0.00000 0.00000 0.00000
60 4PY 0.01134 0.00000 0.00303 0.00410 0.00197
61 4PZ -0.00080 0.00000 0.00842 0.00086 0.00218
62 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000
63 5PY 0.00598 0.00000 -0.00371 -0.13062 -0.11420
64 5PZ 0.02213 0.00000 -0.02338 -0.02196 -0.14635
11 12 13 14 15
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.06950 0.08952 0.14925 0.15453 0.16005
1 1 O 1S 0.00000 -0.02762 0.00000 0.00000 0.01063
2 2S 0.00000 0.04596 0.00000 0.00000 -0.01153
3 3S 0.00000 0.34671 0.00000 0.00000 -0.15262
4 4S 0.00000 2.72320 0.00000 0.00000 -2.97098
5 5PX -0.22823 0.00000 0.23288 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.04758 0.00000
7 5PZ 0.00000 0.01239 0.00000 0.00000 -0.04462
8 6PX -0.18165 0.00000 0.27299 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.01982 0.00000
10 6PZ 0.00000 -0.21211 0.00000 0.00000 0.14245
11 7PX -0.61703 0.00000 0.11248 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.80481 0.00000
13 7PZ 0.00000 -0.30701 0.00000 0.00000 0.96811
14 8D 0 0.00000 0.00459 0.00000 0.00000 0.00245
15 8D+1 -0.00268 0.00000 0.01237 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.00354 0.00000
17 8D+2 0.00000 -0.00092 0.00000 0.00000 -0.00159
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.01588 0.00000 0.00000 -0.05948
20 9D+1 0.00977 0.00000 -0.00694 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.02655 0.00000
22 9D+2 0.00000 0.00681 0.00000 0.00000 0.02245
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00846 0.00000 0.00000 0.02964
25 2S 0.00000 -0.03581 0.00000 0.00000 -0.20400
26 3S 0.00000 -0.05564 0.00000 0.00000 2.03944
27 4S 0.00000 -1.04982 0.00000 0.00000 9.44400
28 5PX 0.17046 0.00000 -0.40198 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.14549 0.00000
30 5PZ 0.00000 -0.00950 0.00000 0.00000 0.13232
31 6PX 0.21856 0.00000 -0.49533 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -1.47160 0.00000
33 6PZ 0.00000 -0.81076 0.00000 0.00000 -0.13094
34 7PX 1.24608 0.00000 0.83827 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 -5.39220 0.00000
36 7PZ 0.00000 -1.91668 0.00000 0.00000 -0.86764
37 8D 0 0.00000 -0.00702 0.00000 0.00000 0.00824
38 8D+1 -0.02988 0.00000 0.02099 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00476 0.00000
40 8D+2 0.00000 0.00314 0.00000 0.00000 0.00238
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.14634 0.00000 0.00000 0.08031
43 9D+1 -0.02158 0.00000 -0.00653 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.35106 0.00000
45 9D+2 0.00000 -0.09273 0.00000 0.00000 -0.24217
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.00513 0.00000 0.05556 -0.03211
48 2S 0.00000 -0.68874 0.00000 2.79807 -2.02066
49 3S 0.00000 -0.31674 0.00000 5.91738 -2.43241
50 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000
51 4PY 0.00000 -0.00377 0.00000 -0.02070 0.02501
52 4PZ 0.00000 -0.00723 0.00000 0.00905 -0.01971
53 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000
54 5PY 0.00000 0.14779 0.00000 -0.52840 0.40645
55 5PZ 0.00000 -0.06144 0.00000 0.40260 -0.20093
56 4 H 1S 0.00000 -0.00513 0.00000 -0.05556 -0.03211
57 2S 0.00000 -0.68874 0.00000 -2.79807 -2.02066
58 3S 0.00000 -0.31674 0.00000 -5.91738 -2.43241
59 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000
60 4PY 0.00000 0.00377 0.00000 -0.02070 -0.02501
61 4PZ 0.00000 -0.00723 0.00000 -0.00905 -0.01971
62 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000
63 5PY 0.00000 -0.14779 0.00000 -0.52840 -0.40645
64 5PZ 0.00000 -0.06144 0.00000 -0.40260 -0.20093
16 17 18 19 20
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.21956 0.25799 0.26661 0.26773 0.32362
1 1 O 1S -0.00953 -0.00846 0.00000 0.00000 0.05571
2 2S -0.01596 0.08308 0.00000 0.00000 -0.17626
3 3S 0.27945 -0.48538 0.00000 0.00000 0.11748
4 4S 2.57320 -1.53545 0.00000 0.00000 4.32114
5 5PX 0.00000 0.00000 -0.22520 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.17832 0.00000
7 5PZ 0.07837 -0.05362 0.00000 0.00000 0.05642
8 6PX 0.00000 0.00000 -0.25952 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.04518 0.00000
10 6PZ -0.13339 0.08168 0.00000 0.00000 -0.49427
11 7PX 0.00000 0.00000 2.11055 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 2.13099 0.00000
13 7PZ -2.46474 0.83090 0.00000 0.00000 0.27197
14 8D 0 -0.01591 0.00236 0.00000 0.00000 0.01050
15 8D+1 0.00000 0.00000 0.02522 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01785 0.00000
17 8D+2 0.00075 0.00010 0.00000 0.00000 -0.00238
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.09418 0.00919 0.00000 0.00000 0.02656
20 9D+1 0.00000 0.00000 -0.10891 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.12839 0.00000
22 9D+2 -0.00846 -0.04878 0.00000 0.00000 0.00046
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.01239 0.06355 0.00000 0.00000 -0.02447
25 2S -0.11916 -0.12072 0.00000 0.00000 0.04368
26 3S 0.49095 -0.59208 0.00000 0.00000 -0.36165
27 4S -1.52413 -0.99373 0.00000 0.00000 -1.64648
28 5PX 0.00000 0.00000 0.06089 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.15777 0.00000
30 5PZ -0.02139 0.14748 0.00000 0.00000 0.01855
31 6PX 0.00000 0.00000 -0.20310 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.66737 0.00000
33 6PZ -1.37775 1.00773 0.00000 0.00000 -1.65871
34 7PX 0.00000 0.00000 -1.21493 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 -2.64949 0.00000
36 7PZ 0.38890 0.38074 0.00000 0.00000 -1.91354
37 8D 0 -0.06275 0.01434 0.00000 0.00000 -0.10781
38 8D+1 0.00000 0.00000 -0.01819 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.01392 0.00000
40 8D+2 -0.00835 -0.03127 0.00000 0.00000 -0.01862
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.08507 0.66907 0.00000 0.00000 -0.25047
43 9D+1 0.00000 0.00000 -0.38041 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -0.89776 0.00000
45 9D+2 -0.07170 0.30812 0.00000 0.00000 0.09326
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.01632 0.15563 0.00000 -0.02862 -0.00772
48 2S -1.48910 2.15420 0.00000 -1.77075 -0.68768
49 3S 0.28548 0.04896 0.00000 2.83492 -0.21793
50 4PX 0.00000 0.00000 0.00444 0.00000 0.00000
51 4PY 0.00712 -0.00155 0.00000 0.00069 -0.00199
52 4PZ 0.01361 0.00949 0.00000 0.01491 0.00266
53 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000
54 5PY 0.63800 0.38538 0.00000 0.28703 0.48895
55 5PZ -0.15543 0.35398 0.00000 0.23735 0.52182
56 4 H 1S 0.01632 0.15563 0.00000 0.02862 -0.00772
57 2S -1.48910 2.15420 0.00000 1.77075 -0.68768
58 3S 0.28548 0.04896 0.00000 -2.83492 -0.21793
59 4PX 0.00000 0.00000 0.00444 0.00000 0.00000
60 4PY -0.00712 0.00155 0.00000 0.00069 0.00199
61 4PZ 0.01361 0.00949 0.00000 -0.01491 0.00266
62 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000
63 5PY -0.63800 -0.38538 0.00000 0.28703 -0.48895
64 5PZ -0.15543 0.35398 0.00000 -0.23735 0.52182
21 22 23 24 25
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.34318 0.35343 0.44349 0.45084 0.46811
1 1 O 1S 0.00000 0.00000 0.02152 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11371 0.00000 0.00000
3 3S 0.00000 0.00000 0.49061 0.00000 0.00000
4 4S 0.00000 0.00000 7.94167 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.11988 0.00000
6 5PY 0.00000 -0.02687 0.00000 0.00000 -0.09202
7 5PZ 0.00000 0.00000 -0.11117 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.23481 0.00000
9 6PY 0.00000 0.03324 0.00000 0.00000 0.03676
10 6PZ 0.00000 0.00000 -0.76497 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.41246 0.00000
12 7PY 0.00000 -2.33813 0.00000 0.00000 0.59050
13 7PZ 0.00000 0.00000 -2.69680 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00600 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.01259 0.00000
16 8D-1 0.00000 -0.02681 0.00000 0.00000 0.00661
17 8D+2 0.00000 0.00000 -0.00461 0.00000 0.00000
18 8D-2 0.00067 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.07444 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00286 0.00000
21 9D-1 0.00000 0.05056 0.00000 0.00000 -0.06206
22 9D+2 0.00000 0.00000 0.04868 0.00000 0.00000
23 9D-2 0.05483 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00000 0.06777 0.00000 0.00000
25 2S 0.00000 0.00000 -0.08571 0.00000 0.00000
26 3S 0.00000 0.00000 -2.47570 0.00000 0.00000
27 4S 0.00000 0.00000 -7.60822 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.32930 0.00000
29 5PY 0.00000 0.29581 0.00000 0.00000 -0.12166
30 5PZ 0.00000 0.00000 0.04572 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 1.70101 0.00000
32 6PY 0.00000 1.04840 0.00000 0.00000 -4.12920
33 6PZ 0.00000 0.00000 -0.92855 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.86143 0.00000
35 7PY 0.00000 4.19023 0.00000 0.00000 -3.47393
36 7PZ 0.00000 0.00000 0.41926 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00713 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.02717 0.00000
39 8D-1 0.00000 0.01641 0.00000 0.00000 0.02826
40 8D+2 0.00000 0.00000 0.04844 0.00000 0.00000
41 8D-2 0.03954 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -1.30484 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.27388 0.00000
44 9D-1 0.00000 -0.16170 0.00000 0.00000 0.47137
45 9D+2 0.00000 0.00000 -0.69796 0.00000 0.00000
46 9D-2 -0.19018 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.08061 -0.00170 0.00000 -0.02596
48 2S 0.00000 -1.68920 -0.19137 0.00000 5.65889
49 3S 0.00000 -3.10411 1.25549 0.00000 3.02144
50 4PX -0.01671 0.00000 0.00000 0.03419 0.00000
51 4PY 0.00000 0.00826 -0.02321 0.00000 -0.01914
52 4PZ 0.00000 -0.01119 0.02092 0.00000 0.00203
53 5PX 1.06337 0.00000 0.00000 -1.47879 0.00000
54 5PY 0.00000 -0.16315 -0.57392 0.00000 -0.61987
55 5PZ 0.00000 0.49261 -1.51615 0.00000 1.87882
56 4 H 1S 0.00000 0.08061 -0.00170 0.00000 0.02596
57 2S 0.00000 1.68920 -0.19137 0.00000 -5.65889
58 3S 0.00000 3.10411 1.25549 0.00000 -3.02144
59 4PX 0.01671 0.00000 0.00000 0.03419 0.00000
60 4PY 0.00000 0.00826 0.02321 0.00000 -0.01914
61 4PZ 0.00000 0.01119 0.02092 0.00000 -0.00203
62 5PX -1.06337 0.00000 0.00000 -1.47879 0.00000
63 5PY 0.00000 -0.16315 0.57392 0.00000 -0.61987
64 5PZ 0.00000 -0.49261 -1.51615 0.00000 -1.87882
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.51228 0.55272 0.55530 0.59281 0.62048
1 1 O 1S -0.00818 0.00000 0.00352 0.00000 0.00000
2 2S 0.02334 0.00000 -0.01134 0.00000 0.00000
3 3S 0.13434 0.00000 0.14526 0.00000 0.00000
4 4S 0.41766 0.00000 1.84848 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15487
6 5PY 0.00000 -0.09596 0.00000 0.00000 0.00000
7 5PZ -0.08521 0.00000 0.00899 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.99665
9 6PY 0.00000 -0.21768 0.00000 0.00000 0.00000
10 6PZ -0.14100 0.00000 0.16050 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.90441
12 7PY 0.00000 -0.14256 0.00000 0.00000 0.00000
13 7PZ -0.60898 0.00000 -0.82917 0.00000 0.00000
14 8D 0 0.00942 0.00000 0.01266 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02376
16 8D-1 0.00000 0.00102 0.00000 0.00000 0.00000
17 8D+2 -0.02025 0.00000 0.01286 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.03020 0.00000
19 9D 0 -0.02502 0.00000 -0.09225 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.20066
21 9D-1 0.00000 -0.01501 0.00000 0.00000 0.00000
22 9D+2 0.05463 0.00000 0.03129 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.02836 0.00000
24 2 C 1S -0.06565 0.00000 -0.09933 0.00000 0.00000
25 2S -0.08784 0.00000 -0.07611 0.00000 0.00000
26 3S 4.90199 0.00000 9.69894 0.00000 0.00000
27 4S 6.02811 0.00000 1.76340 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.02841
29 5PY 0.00000 0.02787 0.00000 0.00000 0.00000
30 5PZ -0.08762 0.00000 -0.01940 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.03593
32 6PY 0.00000 -6.64308 0.00000 0.00000 0.00000
33 6PZ -2.12410 0.00000 -2.37016 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.13430
35 7PY 0.00000 -1.07462 0.00000 0.00000 0.00000
36 7PZ -0.77122 0.00000 -0.17538 0.00000 0.00000
37 8D 0 0.00708 0.00000 0.03756 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00785
39 8D-1 0.00000 0.01113 0.00000 0.00000 0.00000
40 8D+2 -0.00737 0.00000 -0.02889 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 -0.04265 0.00000
42 9D 0 0.04714 0.00000 -0.68666 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 2.10987
44 9D-1 0.00000 1.51704 0.00000 0.00000 0.00000
45 9D+2 -1.57810 0.00000 -0.03668 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 2.23424 0.00000
47 3 H 1S 0.06098 -0.02267 -0.04156 0.00000 0.00000
48 2S -5.40266 11.30520 -5.88538 0.00000 0.00000
49 3S -1.19460 0.96279 -0.47326 0.00000 0.00000
50 4PX 0.00000 0.00000 0.00000 0.01161 -0.00151
51 4PY 0.00689 0.01768 0.00838 0.00000 0.00000
52 4PZ -0.00989 0.02714 -0.00246 0.00000 0.00000
53 5PX 0.00000 0.00000 0.00000 -1.78087 0.87602
54 5PY 0.75496 -4.45408 2.25710 0.00000 0.00000
55 5PZ -0.80356 1.68716 -2.14214 0.00000 0.00000
56 4 H 1S 0.06098 0.02267 -0.04156 0.00000 0.00000
57 2S -5.40266 -11.30520 -5.88538 0.00000 0.00000
58 3S -1.19460 -0.96279 -0.47326 0.00000 0.00000
59 4PX 0.00000 0.00000 0.00000 -0.01161 -0.00151
60 4PY -0.00689 0.01768 -0.00838 0.00000 0.00000
61 4PZ -0.00989 -0.02714 -0.00246 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 1.78087 0.87602
63 5PY -0.75496 -4.45408 -2.25710 0.00000 0.00000
64 5PZ -0.80356 -1.68716 -2.14214 0.00000 0.00000
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.64925 0.68198 0.75287 0.84091 0.90493
1 1 O 1S -0.01537 0.00000 -0.10261 0.00000 0.01853
2 2S 0.07074 0.00000 -0.00265 0.00000 -0.20940
3 3S -0.55104 0.00000 3.36961 0.00000 0.86900
4 4S 1.58566 0.00000 4.81207 0.00000 2.97756
5 5PX 0.00000 0.00000 0.00000 0.02878 0.00000
6 5PY 0.00000 -0.23806 0.00000 0.00000 0.00000
7 5PZ -0.22078 0.00000 -0.21402 0.00000 0.20534
8 6PX 0.00000 0.00000 0.00000 -0.31767 0.00000
9 6PY 0.00000 -1.18962 0.00000 0.00000 0.00000
10 6PZ -0.84056 0.00000 -1.01657 0.00000 -0.33881
11 7PX 0.00000 0.00000 0.00000 -0.62485 0.00000
12 7PY 0.00000 -0.16748 0.00000 0.00000 0.00000
13 7PZ -0.04815 0.00000 -0.78480 0.00000 -1.35033
14 8D 0 -0.00252 0.00000 0.03001 0.00000 0.04078
15 8D+1 0.00000 0.00000 0.00000 -0.00662 0.00000
16 8D-1 0.00000 -0.02531 0.00000 0.00000 0.00000
17 8D+2 0.01402 0.00000 -0.00324 0.00000 0.00332
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.18583 0.00000 -0.05733 0.00000 0.69677
20 9D+1 0.00000 0.00000 0.00000 0.47430 0.00000
21 9D-1 0.00000 0.13665 0.00000 0.00000 0.00000
22 9D+2 -0.08519 0.00000 0.04702 0.00000 -0.09998
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S -0.00420 0.00000 0.10071 0.00000 -0.09178
25 2S -0.00535 0.00000 -0.23247 0.00000 0.29208
26 3S -2.13816 0.00000 -0.87797 0.00000 -1.85487
27 4S -1.11130 0.00000 -1.61688 0.00000 -1.81215
28 5PX 0.00000 0.00000 0.00000 -0.88777 0.00000
29 5PY 0.00000 0.42003 0.00000 0.00000 0.00000
30 5PZ -0.26840 0.00000 0.08456 0.00000 0.58116
31 6PX 0.00000 0.00000 0.00000 2.95980 0.00000
32 6PY 0.00000 3.56738 0.00000 0.00000 0.00000
33 6PZ -2.24808 0.00000 -4.70560 0.00000 -2.19969
34 7PX 0.00000 0.00000 0.00000 0.16667 0.00000
35 7PY 0.00000 0.27238 0.00000 0.00000 0.00000
36 7PZ -0.67982 0.00000 -0.78148 0.00000 0.09784
37 8D 0 -0.01047 0.00000 -0.00138 0.00000 -0.22303
38 8D+1 0.00000 0.00000 0.00000 0.08612 0.00000
39 8D-1 0.00000 0.09305 0.00000 0.00000 0.00000
40 8D+2 0.04166 0.00000 -0.13624 0.00000 0.04330
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 2.72281 0.00000 -1.96559 0.00000 0.14860
43 9D+1 0.00000 0.00000 0.00000 -0.28828 0.00000
44 9D-1 0.00000 2.02134 0.00000 0.00000 0.00000
45 9D+2 1.55673 0.00000 -0.32695 0.00000 -0.05307
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.16465 -0.17054 0.32799 0.00000 -0.12631
48 2S 1.20962 -3.27518 -2.71420 0.00000 -0.46224
49 3S -0.07294 -0.59462 0.16202 0.00000 0.28256
50 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000
51 4PY -0.04105 -0.04405 0.07444 0.00000 -0.00140
52 4PZ 0.00529 0.04627 -0.07292 0.00000 0.05021
53 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000
54 5PY 1.22459 1.44504 0.20147 0.00000 0.14020
55 5PZ 2.04781 -2.15306 -0.39618 0.00000 0.11958
56 4 H 1S -0.16465 0.17054 0.32799 0.00000 -0.12631
57 2S 1.20962 3.27518 -2.71420 0.00000 -0.46224
58 3S -0.07294 0.59462 0.16202 0.00000 0.28256
59 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000
60 4PY 0.04105 -0.04405 -0.07444 0.00000 0.00140
61 4PZ 0.00529 -0.04627 -0.07292 0.00000 0.05021
62 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000
63 5PY -1.22459 1.44504 -0.20147 0.00000 -0.14020
64 5PZ 2.04781 2.15306 -0.39618 0.00000 0.11958
36 37 38 39 40
(B2)--V (A1)--V (A2)--V (B2)--V (B1)--V
Eigenvalues -- 0.98724 1.05393 1.21231 1.21955 1.22918
1 1 O 1S 0.00000 -0.06507 0.00000 0.00000 0.00000
2 2S 0.00000 0.01663 0.00000 0.00000 0.00000
3 3S 0.00000 2.45482 0.00000 0.00000 0.00000
4 4S 0.00000 4.36122 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.36108
6 5PY 0.12184 0.00000 0.00000 -0.20521 0.00000
7 5PZ 0.00000 -0.03320 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.25141
9 6PY 0.97848 0.00000 0.00000 0.32147 0.00000
10 6PZ 0.00000 -0.70731 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.86272
12 7PY 1.90646 0.00000 0.00000 -0.57513 0.00000
13 7PZ 0.00000 -1.05543 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.00633 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01334
16 8D-1 0.02684 0.00000 0.00000 -0.00130 0.00000
17 8D+2 0.00000 0.01157 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.02601 0.00000 0.00000
19 9D 0 0.00000 -0.01778 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.03097
21 9D-1 -0.67146 0.00000 0.00000 0.76823 0.00000
22 9D+2 0.00000 -0.68436 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -1.25229 0.00000 0.00000
24 2 C 1S 0.00000 0.00642 0.00000 0.00000 0.00000
25 2S 0.00000 0.28086 0.00000 0.00000 0.00000
26 3S 0.00000 -0.63023 0.00000 0.00000 0.00000
27 4S 0.00000 -3.26410 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.49587
29 5PY 0.64609 0.00000 0.00000 0.68850 0.00000
30 5PZ 0.00000 -0.39093 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.19358
32 6PY -7.34411 0.00000 0.00000 -4.96994 0.00000
33 6PZ 0.00000 -1.92775 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.42857
35 7PY -3.34300 0.00000 0.00000 -0.31641 0.00000
36 7PZ 0.00000 0.09038 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.06286 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.19568
39 8D-1 0.21186 0.00000 0.00000 -0.11300 0.00000
40 8D+2 0.00000 0.20225 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.04171 0.00000 0.00000
42 9D 0 0.00000 -2.64929 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.53956
44 9D-1 -1.41138 0.00000 0.00000 1.19791 0.00000
45 9D+2 0.00000 -0.87094 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 1.47155 0.00000 0.00000
47 3 H 1S -0.33293 -0.51650 0.00000 0.36958 0.00000
48 2S 7.52760 -1.14896 0.00000 5.91933 0.00000
49 3S 2.52451 0.44697 0.00000 0.10339 0.00000
50 4PX 0.00000 0.00000 0.07876 0.00000 0.08280
51 4PY -0.13509 -0.15146 0.00000 -0.15775 0.00000
52 4PZ 0.14994 0.05822 0.00000 0.03293 0.00000
53 5PX 0.00000 0.00000 -0.98389 0.00000 0.06747
54 5PY -1.61261 -0.17651 0.00000 -1.33767 0.00000
55 5PZ 2.11135 -1.59814 0.00000 1.15189 0.00000
56 4 H 1S 0.33293 -0.51650 0.00000 -0.36958 0.00000
57 2S -7.52760 -1.14896 0.00000 -5.91933 0.00000
58 3S -2.52451 0.44697 0.00000 -0.10339 0.00000
59 4PX 0.00000 0.00000 -0.07876 0.00000 0.08280
60 4PY -0.13509 0.15146 0.00000 -0.15775 0.00000
61 4PZ -0.14994 0.05822 0.00000 -0.03293 0.00000
62 5PX 0.00000 0.00000 0.98389 0.00000 0.06747
63 5PY -1.61261 0.17651 0.00000 -1.33767 0.00000
64 5PZ -2.11135 -1.59814 0.00000 -1.15189 0.00000
41 42 43 44 45
(A1)--V (A1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 1.26975 1.42033 1.49120 1.49237 1.62172
1 1 O 1S 0.07062 0.03228 0.00000 0.00000 0.02965
2 2S -0.11185 0.01310 0.00000 0.00000 -0.10722
3 3S -2.33055 -2.15711 0.00000 0.00000 -0.45913
4 4S -3.82095 -3.98189 0.00000 0.00000 -2.71021
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.34419 0.00000
7 5PZ -0.05807 -0.62696 0.00000 0.00000 -0.29356
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.23461 0.00000
10 6PZ 1.08294 1.68569 0.00000 0.00000 1.83960
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.44432 0.00000
13 7PZ 0.89367 0.46481 0.00000 0.00000 0.32372
14 8D 0 0.01711 -0.08094 0.00000 0.00000 0.01006
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01501 0.00000
17 8D+2 0.01475 -0.00203 0.00000 0.00000 0.01003
18 8D-2 0.00000 0.00000 -0.01848 0.00000 0.00000
19 9D 0 -0.37001 0.64949 0.00000 0.00000 -0.33649
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.97320 0.00000
22 9D+2 -0.94621 -0.08063 0.00000 0.00000 0.19357
23 9D-2 0.00000 0.00000 -0.21313 0.00000 0.00000
24 2 C 1S -0.01660 0.02902 0.00000 0.00000 -0.07245
25 2S -0.50514 0.22269 0.00000 0.00000 -1.09002
26 3S 6.41710 -3.42437 0.00000 0.00000 10.59471
27 4S 2.98029 -0.55521 0.00000 0.00000 5.12601
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.11348 0.00000
30 5PZ 0.49057 -0.42423 0.00000 0.00000 0.46863
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -7.24275 0.00000
33 6PZ 0.57851 5.53829 0.00000 0.00000 -0.75532
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 -1.61486 0.00000
36 7PZ -0.00829 0.93882 0.00000 0.00000 -0.14938
37 8D 0 -0.01069 0.52151 0.00000 0.00000 0.32581
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.56624 0.00000
40 8D+2 -0.29532 -0.19268 0.00000 0.00000 0.64418
41 8D-2 0.00000 0.00000 -0.80251 0.00000 0.00000
42 9D 0 2.32932 0.39262 0.00000 0.00000 -1.26296
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 2.36676 0.00000
45 9D+2 1.66441 0.67139 0.00000 0.00000 -1.96420
46 9D-2 0.00000 0.00000 1.06648 0.00000 0.00000
47 3 H 1S 0.33962 0.31539 0.00000 0.96887 -0.41956
48 2S -1.29220 4.30027 0.00000 8.05434 -5.18302
49 3S -0.41933 0.33211 0.00000 1.11864 -0.75067
50 4PX 0.00000 0.00000 -0.40399 0.00000 0.00000
51 4PY 0.15944 -0.04370 0.00000 -0.00375 0.05165
52 4PZ -0.08431 0.03169 0.00000 -0.15972 -0.23855
53 5PX 0.00000 0.00000 -0.30679 0.00000 0.00000
54 5PY 1.45738 -1.19770 0.00000 -1.90186 0.52625
55 5PZ 0.65401 0.39197 0.00000 1.04036 -1.39620
56 4 H 1S 0.33962 0.31539 0.00000 -0.96887 -0.41956
57 2S -1.29220 4.30027 0.00000 -8.05434 -5.18302
58 3S -0.41933 0.33211 0.00000 -1.11864 -0.75067
59 4PX 0.00000 0.00000 0.40399 0.00000 0.00000
60 4PY -0.15944 0.04370 0.00000 -0.00375 -0.05165
61 4PZ -0.08431 0.03169 0.00000 0.15972 -0.23855
62 5PX 0.00000 0.00000 0.30679 0.00000 0.00000
63 5PY -1.45738 1.19770 0.00000 -1.90186 -0.52625
64 5PZ 0.65401 0.39197 0.00000 -1.04036 -1.39620
46 47 48 49 50
(B1)--V (B1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.63625 1.81842 1.82281 1.95003 1.95900
1 1 O 1S 0.00000 0.00000 0.00000 -0.02465 0.00000
2 2S 0.00000 0.00000 0.00000 -0.13201 0.00000
3 3S 0.00000 0.00000 0.00000 1.44318 0.00000
4 4S 0.00000 0.00000 0.00000 1.00648 0.00000
5 5PX -0.86173 -0.45060 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.64842 0.00000 0.65207
7 5PZ 0.00000 0.00000 0.00000 -0.56419 0.00000
8 6PX 1.47317 1.64641 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.71573 0.00000 -2.05297
10 6PZ 0.00000 0.00000 0.00000 0.13658 0.00000
11 7PX 0.10478 0.05068 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.03485 0.00000 -0.19799
13 7PZ 0.00000 0.00000 0.00000 -0.68693 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.02808 0.00000
15 8D+1 -0.02529 0.03754 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03495 0.00000 0.02344
17 8D+2 0.00000 0.00000 0.00000 0.01032 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.23934 0.00000
20 9D+1 -0.27880 -1.17533 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.59111 0.00000 0.75131
22 9D+2 0.00000 0.00000 0.00000 0.09651 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00000 0.00000 -0.01978 0.00000
25 2S 0.00000 0.00000 0.00000 -0.73333 0.00000
26 3S 0.00000 0.00000 0.00000 5.38913 0.00000
27 4S 0.00000 0.00000 0.00000 1.09227 0.00000
28 5PX -0.05997 -0.62260 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 -0.09416 0.00000 -0.21333
30 5PZ 0.00000 0.00000 0.00000 -0.11132 0.00000
31 6PX -0.50531 -1.01277 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 -0.01551 0.00000 8.24661
33 6PZ 0.00000 0.00000 0.00000 -3.49756 0.00000
34 7PX -0.08692 0.23213 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 -0.05291 0.00000 0.57543
36 7PZ 0.00000 0.00000 0.00000 0.02409 0.00000
37 8D 0 0.00000 0.00000 0.00000 -0.50531 0.00000
38 8D+1 0.38858 -0.72448 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.16162 0.00000 -0.10178
40 8D+2 0.00000 0.00000 0.00000 -0.03587 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.04747 0.00000
43 9D+1 -0.94665 -0.45004 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 -1.53468 0.00000 0.19586
45 9D+2 0.00000 0.00000 0.00000 -0.46080 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 0.00000 -0.34584 -0.52607 -0.74037
48 2S 0.00000 0.00000 -1.41724 -3.64244 -7.99784
49 3S 0.00000 0.00000 0.15523 -0.15779 -0.36963
50 4PX -0.31848 0.45911 0.00000 0.00000 0.00000
51 4PY 0.00000 0.00000 -0.26097 0.29032 -0.48460
52 4PZ 0.00000 0.00000 -0.50897 0.53403 -0.22460
53 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000
54 5PY 0.00000 0.00000 0.73062 1.02143 2.48696
55 5PZ 0.00000 0.00000 0.60510 -0.67943 -1.88771
56 4 H 1S 0.00000 0.00000 0.34584 -0.52607 0.74037
57 2S 0.00000 0.00000 1.41724 -3.64244 7.99784
58 3S 0.00000 0.00000 -0.15523 -0.15779 0.36963
59 4PX -0.31848 0.45911 0.00000 0.00000 0.00000
60 4PY 0.00000 0.00000 -0.26097 -0.29032 -0.48460
61 4PZ 0.00000 0.00000 0.50897 0.53403 0.22460
62 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000
63 5PY 0.00000 0.00000 0.73062 -1.02143 2.48696
64 5PZ 0.00000 0.00000 -0.60510 -0.67943 1.88771
51 52 53 54 55
(A1)--V (B1)--V (A1)--V (A2)--V (B2)--V
Eigenvalues -- 2.07644 2.15183 2.20607 2.21077 2.36577
1 1 O 1S 0.02390 0.00000 -0.01784 0.00000 0.00000
2 2S -0.14975 0.00000 0.85211 0.00000 0.00000
3 3S -0.08888 0.00000 -3.16003 0.00000 0.00000
4 4S -0.04318 0.00000 -0.17380 0.00000 0.00000
5 5PX 0.00000 -0.07415 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.32323
7 5PZ 0.20422 0.00000 0.24136 0.00000 0.00000
8 6PX 0.00000 -0.70796 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 2.10642
10 6PZ 1.30676 0.00000 -1.19290 0.00000 0.00000
11 7PX 0.00000 -0.12566 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.75370
13 7PZ 0.00474 0.00000 -0.10953 0.00000 0.00000
14 8D 0 0.04552 0.00000 -0.09151 0.00000 0.00000
15 8D+1 0.00000 -0.07173 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.12291
17 8D+2 -0.01948 0.00000 -0.02542 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.04338 0.00000
19 9D 0 -0.68159 0.00000 1.48080 0.00000 0.00000
20 9D+1 0.00000 0.82380 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.18203
22 9D+2 0.39504 0.00000 -0.14019 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.24586 0.00000
24 2 C 1S -0.07382 0.00000 -0.27230 0.00000 0.00000
25 2S -0.69351 0.00000 -2.89018 0.00000 0.00000
26 3S 9.94486 0.00000 6.23165 0.00000 0.00000
27 4S 1.74801 0.00000 1.76771 0.00000 0.00000
28 5PX 0.00000 0.04368 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.95228
30 5PZ 0.83141 0.00000 -0.62355 0.00000 0.00000
31 6PX 0.00000 1.06593 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 -1.94846
33 6PZ -2.26746 0.00000 0.67655 0.00000 0.00000
34 7PX 0.00000 0.17806 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.74131
36 7PZ -0.16227 0.00000 -0.30435 0.00000 0.00000
37 8D 0 0.70145 0.00000 -0.03533 0.00000 0.00000
38 8D+1 0.00000 1.25944 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.68547
40 8D+2 -0.78961 0.00000 -0.11182 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 1.04942 0.00000
42 9D 0 -1.56233 0.00000 2.17654 0.00000 0.00000
43 9D+1 0.00000 -0.18870 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -1.66770
45 9D+2 -1.16301 0.00000 0.52758 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 -0.38444 0.00000
47 3 H 1S -1.03021 0.00000 0.03409 0.00000 -0.18774
48 2S -4.54424 0.00000 -2.02651 0.00000 0.59838
49 3S -0.27923 0.00000 -0.39378 0.00000 0.47039
50 4PX 0.00000 0.66578 0.00000 -0.81158 0.00000
51 4PY -0.17178 0.00000 -0.00821 0.00000 -0.29046
52 4PZ 0.02457 0.00000 0.05267 0.00000 0.69767
53 5PX 0.00000 -0.54462 0.00000 0.49764 0.00000
54 5PY 0.96415 0.00000 1.24772 0.00000 0.09451
55 5PZ -1.50473 0.00000 0.11029 0.00000 0.43796
56 4 H 1S -1.03021 0.00000 0.03409 0.00000 0.18774
57 2S -4.54424 0.00000 -2.02651 0.00000 -0.59838
58 3S -0.27923 0.00000 -0.39378 0.00000 -0.47039
59 4PX 0.00000 0.66578 0.00000 0.81158 0.00000
60 4PY 0.17178 0.00000 0.00821 0.00000 -0.29046
61 4PZ 0.02457 0.00000 0.05267 0.00000 -0.69767
62 5PX 0.00000 -0.54462 0.00000 -0.49764 0.00000
63 5PY -0.96415 0.00000 -1.24772 0.00000 0.09451
64 5PZ -1.50473 0.00000 0.11029 0.00000 -0.43796
56 57 58 59 60
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 2.55261 2.64856 2.93178 3.29579 3.68791
1 1 O 1S -0.05206 0.02575 0.00000 0.08500 0.00000
2 2S -0.73014 0.83368 0.00000 2.04889 0.00000
3 3S 4.24837 -2.24929 0.00000 -5.16215 0.00000
4 4S 2.31020 -1.19462 0.00000 -3.97675 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.00426 0.00000 0.00000
7 5PZ -0.43979 -0.11273 0.00000 -0.52963 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -1.26780 0.00000 0.00000
10 6PZ -1.38802 1.11380 0.00000 2.78688 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.15912 0.00000 0.00000
13 7PZ -0.53025 0.27191 0.00000 1.02795 0.00000
14 8D 0 -0.11012 0.10652 0.00000 0.31319 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.25485 0.00000 0.00000
17 8D+2 0.01678 0.07157 0.00000 -0.20339 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.20007
19 9D 0 0.39011 -0.51064 0.00000 -1.05258 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.06131 0.00000 0.00000
22 9D+2 0.21261 -0.19789 0.00000 0.24416 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.77566
24 2 C 1S -0.01681 0.15173 0.00000 0.10519 0.00000
25 2S -0.75119 0.06892 0.00000 1.25385 0.00000
26 3S -2.11078 -1.92564 0.00000 5.28039 0.00000
27 4S -0.61097 -0.42134 0.00000 2.61059 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 -0.90477 0.00000 0.00000
30 5PZ -0.32378 1.03448 0.00000 0.35615 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 -0.26586 0.00000 0.00000
33 6PZ -2.93708 2.47407 0.00000 2.31873 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 -0.12768 0.00000 0.00000
36 7PZ -0.24161 0.29594 0.00000 0.03912 0.00000
37 8D 0 -1.23054 0.07576 0.00000 -0.56250 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 1.98340 0.00000 0.00000
40 8D+2 -0.26540 0.89029 0.00000 -0.72725 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.10296
42 9D 0 -1.10565 0.21740 0.00000 1.13650 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.87204 0.00000 0.00000
45 9D+2 -0.60272 0.19952 0.00000 0.10603 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.60628
47 3 H 1S -0.16029 0.98165 1.41870 -0.71942 0.00000
48 2S -0.98177 1.95811 0.77901 -0.03121 0.00000
49 3S 0.00967 0.07533 0.02487 -0.33791 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00170
51 4PY -0.63109 -0.84628 -1.04960 0.31296 0.00000
52 4PZ -0.45990 0.57727 0.32263 -0.61052 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.35255
54 5PY 0.08283 -0.37071 -0.00249 0.17832 0.00000
55 5PZ -0.17279 0.04254 -0.05749 0.40660 0.00000
56 4 H 1S -0.16029 0.98165 -1.41870 -0.71942 0.00000
57 2S -0.98177 1.95811 -0.77901 -0.03121 0.00000
58 3S 0.00967 0.07533 -0.02487 -0.33791 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00170
60 4PY 0.63109 0.84628 -1.04960 -0.31296 0.00000
61 4PZ -0.45990 0.57727 -0.32263 -0.61052 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 0.35255
63 5PY -0.08283 0.37071 -0.00249 -0.17832 0.00000
64 5PZ -0.17279 0.04254 0.05749 0.40660 0.00000
61 62 63 64
(A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 3.69889 3.73708 3.88910 4.06019
1 1 O 1S 0.01765 0.00000 0.00000 -0.06873
2 2S 0.36804 0.00000 0.00000 -0.85891
3 3S -1.28153 0.00000 0.00000 3.99391
4 4S -0.80184 0.00000 0.00000 2.29176
5 5PX 0.00000 -0.08916 0.00000 0.00000
6 5PY 0.00000 0.00000 0.11652 0.00000
7 5PZ -0.05365 0.00000 0.00000 -0.14965
8 6PX 0.00000 0.30720 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.09449 0.00000
10 6PZ 0.33554 0.00000 0.00000 -1.79656
11 7PX 0.00000 0.41298 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.52940 0.00000
13 7PZ 0.21007 0.00000 0.00000 -0.28105
14 8D 0 0.11574 0.00000 0.00000 1.25533
15 8D+1 0.00000 1.22704 0.00000 0.00000
16 8D-1 0.00000 0.00000 -1.21708 0.00000
17 8D+2 1.17680 0.00000 0.00000 -0.07386
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.09154 0.00000 0.00000 -0.25961
20 9D+1 0.00000 -0.77513 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.60003 0.00000
22 9D+2 -0.73658 0.00000 0.00000 0.07546
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 C 1S -0.00220 0.00000 0.00000 0.02501
25 2S 0.10813 0.00000 0.00000 -0.73929
26 3S 1.55656 0.00000 0.00000 -1.76569
27 4S 0.30075 0.00000 0.00000 -0.68830
28 5PX 0.00000 -0.01745 0.00000 0.00000
29 5PY 0.00000 0.00000 0.18494 0.00000
30 5PZ -0.09086 0.00000 0.00000 -0.85002
31 6PX 0.00000 -0.48793 0.00000 0.00000
32 6PY 0.00000 0.00000 2.43357 0.00000
33 6PZ 0.54859 0.00000 0.00000 -2.91931
34 7PX 0.00000 -0.13783 0.00000 0.00000
35 7PY 0.00000 0.00000 0.86405 0.00000
36 7PZ 0.02925 0.00000 0.00000 -0.31639
37 8D 0 -0.09230 0.00000 0.00000 -0.63068
38 8D+1 0.00000 0.27442 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.85137 0.00000
40 8D+2 -0.25150 0.00000 0.00000 0.06277
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.67990 0.00000 0.00000 -0.67175
43 9D+1 0.00000 -0.41860 0.00000 0.00000
44 9D-1 0.00000 0.00000 -0.01660 0.00000
45 9D+2 0.60213 0.00000 0.00000 -0.22902
46 9D-2 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.08665 0.00000 -0.61170 -0.00194
48 2S 0.01301 0.00000 -2.20339 -0.99941
49 3S -0.03873 0.00000 -0.66069 0.01171
50 4PX 0.00000 0.05449 0.00000 0.00000
51 4PY 0.15721 0.00000 0.30824 -0.11492
52 4PZ -0.13968 0.00000 -0.01421 0.04266
53 5PX 0.00000 -0.03883 0.00000 0.00000
54 5PY 0.34418 0.00000 0.47338 0.21991
55 5PZ 0.17081 0.00000 -0.49302 -0.12813
56 4 H 1S -0.08665 0.00000 0.61170 -0.00194
57 2S 0.01301 0.00000 2.20339 -0.99941
58 3S -0.03873 0.00000 0.66069 0.01171
59 4PX 0.00000 0.05449 0.00000 0.00000
60 4PY -0.15721 0.00000 0.30824 0.11492
61 4PZ -0.13968 0.00000 0.01421 0.04266
62 5PX 0.00000 -0.03883 0.00000 0.00000
63 5PY -0.34418 0.00000 0.47338 -0.21991
64 5PZ 0.17081 0.00000 0.49302 -0.12813
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04488
2 2S -0.08915 0.22406
3 3S -0.13460 0.26237 0.32668
4 4S -0.02305 0.03868 0.06001 0.01839
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24018
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02097 0.04745 0.12771 0.06573 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17204
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01279 0.03840 0.07829 0.03302 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02281
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00144 -0.00046 -0.00078 -0.00008 0.00000
14 8D 0 -0.00119 0.00267 -0.00108 -0.00286 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01262
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00003 -0.00037 -0.00056 -0.00015 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00171 -0.00516 -0.00525 -0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01492
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00005 -0.00019 -0.00038 -0.00022 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00620 -0.01029 0.00107 0.00705 0.00000
25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000
26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000
27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.16183
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.02625 0.05296 0.01374 -0.03382 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08330
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.01148 -0.01265 -0.02218 -0.00926 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00156
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00109 -0.00191 -0.00275 -0.00080 0.00000
37 8D 0 -0.00674 0.01246 0.00828 -0.00304 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.02272
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00212 0.00372 0.00318 -0.00047 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.01000 -0.01529 -0.01414 0.00112 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00550
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00347 -0.00597 -0.00603 0.00033 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
48 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
49 3S -0.00082 0.00090 0.00190 0.00094 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00495
51 4PY 0.00025 0.00003 0.00027 -0.00032 0.00000
52 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345
54 5PY 0.00083 -0.00132 -0.00230 -0.00084 0.00000
55 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
56 4 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
57 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
58 3S -0.00082 0.00090 0.00190 0.00094 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00495
60 4PY -0.00025 -0.00003 -0.00027 0.00032 0.00000
61 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345
63 5PY -0.00083 0.00132 0.00230 0.00084 0.00000
64 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
6 7 8 9 10
6 5PY 0.40696
7 5PZ 0.00000 0.29462
8 6PX 0.00000 0.00000 0.12324
9 6PY 0.29212 0.00000 0.00000 0.21030
10 6PZ 0.00000 0.13910 0.00000 0.00000 0.06706
11 7PX 0.00000 0.00000 0.01634 0.00000 0.00000
12 7PY 0.05978 0.00000 0.00000 0.04403 0.00000
13 7PZ 0.00000 -0.00027 0.00000 0.00000 -0.00028
14 8D 0 0.00000 -0.01591 0.00000 0.00000 -0.00715
15 8D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
16 8D-1 -0.01060 0.00000 0.00000 -0.00734 0.00000
17 8D+2 0.00000 -0.00055 0.00000 0.00000 -0.00029
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00290 0.00000 0.00000 0.00076
20 9D+1 0.00000 0.00000 -0.01069 0.00000 0.00000
21 9D-1 -0.01033 0.00000 0.00000 -0.00712 0.00000
22 9D+2 0.00000 -0.00088 0.00000 0.00000 -0.00038
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.04589 0.00000 0.00000 0.02498
25 2S 0.00000 -0.11198 0.00000 0.00000 -0.05499
26 3S 0.00000 -0.08356 0.00000 0.00000 -0.04168
27 4S 0.00000 -0.02895 0.00000 0.00000 -0.01355
28 5PX 0.00000 0.00000 0.11592 0.00000 0.00000
29 5PY 0.03326 0.00000 0.00000 0.01294 0.00000
30 5PZ 0.00000 -0.19561 0.00000 0.00000 -0.08293
31 6PX 0.00000 0.00000 0.05967 0.00000 0.00000
32 6PY -0.08432 0.00000 0.00000 -0.06270 0.00000
33 6PZ 0.00000 -0.03568 0.00000 0.00000 -0.01636
34 7PX 0.00000 0.00000 0.00111 0.00000 0.00000
35 7PY -0.03935 0.00000 0.00000 -0.02880 0.00000
36 7PZ 0.00000 -0.00263 0.00000 0.00000 -0.00130
37 8D 0 0.00000 -0.02292 0.00000 0.00000 -0.00954
38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000
39 8D-1 0.04252 0.00000 0.00000 0.03145 0.00000
40 8D+2 0.00000 -0.00450 0.00000 0.00000 -0.00168
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.01457 0.00000 0.00000 0.00508
43 9D+1 0.00000 0.00000 -0.00394 0.00000 0.00000
44 9D-1 0.00452 0.00000 0.00000 0.00347 0.00000
45 9D+2 0.00000 0.00475 0.00000 0.00000 0.00133
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.04457 0.02369 0.00000 -0.04033 0.00641
48 2S 0.01935 0.03467 0.00000 0.00826 0.01351
49 3S 0.02211 0.00389 0.00000 0.01598 0.00177
50 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
51 4PY -0.00311 -0.00089 0.00000 -0.00191 -0.00003
52 4PZ -0.00048 -0.00350 0.00000 -0.00070 -0.00168
53 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
54 5PY -0.01734 -0.00327 0.00000 -0.01158 -0.00160
55 5PZ 0.02505 0.00840 0.00000 0.01755 0.00287
56 4 H 1S 0.04457 0.02369 0.00000 0.04033 0.00641
57 2S -0.01935 0.03467 0.00000 -0.00826 0.01351
58 3S -0.02211 0.00389 0.00000 -0.01598 0.00177
59 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
60 4PY -0.00311 0.00089 0.00000 -0.00191 0.00003
61 4PZ 0.00048 -0.00350 0.00000 0.00070 -0.00168
62 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
63 5PY -0.01734 0.00327 0.00000 -0.01158 0.00160
64 5PZ -0.02505 0.00840 0.00000 -0.01755 0.00287
11 12 13 14 15
11 7PX 0.00217
12 7PY 0.00000 0.01082
13 7PZ 0.00000 0.00000 0.00009
14 8D 0 0.00000 0.00000 0.00002 0.00099
15 8D+1 -0.00120 0.00000 0.00000 0.00000 0.00066
16 8D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 0.00002 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00014 -0.00026 0.00000
20 9D+1 -0.00142 0.00000 0.00000 0.00000 0.00078
21 9D-1 0.00000 -0.00098 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00003 0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00000 -0.00143 -0.00293 0.00000
25 2S 0.00000 0.00000 0.00321 0.00762 0.00000
26 3S 0.00000 0.00000 0.00158 0.00485 0.00000
27 4S 0.00000 0.00000 -0.00024 0.00140 0.00000
28 5PX 0.01537 0.00000 0.00000 0.00000 -0.00851
29 5PY 0.00000 -0.01501 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00219 0.01209 0.00000
31 6PX 0.00791 0.00000 0.00000 0.00000 -0.00438
32 6PY 0.00000 -0.01634 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00061 0.00160 0.00000
34 7PX 0.00015 0.00000 0.00000 0.00000 -0.00008
35 7PY 0.00000 -0.00679 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 -0.00002 0.00010 0.00000
37 8D 0 0.00000 0.00000 -0.00008 0.00161 0.00000
38 8D+1 0.00216 0.00000 0.00000 0.00000 -0.00119
39 8D-1 0.00000 0.00793 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 -0.00009 0.00033 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00038 -0.00113 0.00000
43 9D+1 -0.00052 0.00000 0.00000 0.00000 0.00029
44 9D-1 0.00000 0.00107 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00030 -0.00035 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.02173 0.00252 -0.00105 0.00000
48 2S 0.00000 -0.00741 0.00097 -0.00213 0.00000
49 3S 0.00000 0.00345 0.00006 -0.00019 0.00000
50 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
51 4PY 0.00000 0.00013 -0.00026 -0.00001 0.00000
52 4PZ 0.00000 -0.00072 0.00012 0.00027 0.00000
53 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
54 5PY 0.00000 -0.00096 0.00000 0.00016 0.00000
55 5PZ 0.00000 0.00288 0.00029 -0.00061 0.00000
56 4 H 1S 0.00000 0.02173 0.00252 -0.00105 0.00000
57 2S 0.00000 0.00741 0.00097 -0.00213 0.00000
58 3S 0.00000 -0.00345 0.00006 -0.00019 0.00000
59 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
60 4PY 0.00000 0.00013 0.00026 0.00001 0.00000
61 4PZ 0.00000 0.00072 0.00012 0.00027 0.00000
62 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
63 5PY 0.00000 -0.00096 0.00000 -0.00016 0.00000
64 5PZ 0.00000 -0.00288 0.00029 -0.00061 0.00000
16 17 18 19 20
16 8D-1 0.00039
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00001 0.00000 0.00037
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093
21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00005 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 -0.00017 0.00000 -0.00271 0.00000
25 2S 0.00000 0.00048 0.00000 0.00270 0.00000
26 3S 0.00000 0.00030 0.00000 0.00142 0.00000
27 4S 0.00000 0.00003 0.00000 -0.00059 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01005
29 5PY -0.00565 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00004 0.00000 -0.00737 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00517
32 6PY 0.00125 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00001 0.00000 -0.00116 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010
35 7PY 0.00078 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
37 8D 0 0.00000 0.00002 0.00000 -0.00074 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00141
39 8D-1 -0.00070 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.00001 0.00000 -0.00028 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00003 0.00000 0.00112 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
44 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00003 0.00000 0.00065 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00249 0.00022 0.00000 0.00434 0.00000
48 2S -0.00297 0.00006 0.00000 0.00227 0.00000
49 3S -0.00053 0.00000 0.00000 0.00012 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
51 4PY 0.00022 -0.00002 0.00000 -0.00040 0.00000
52 4PZ -0.00014 0.00002 0.00000 0.00009 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
54 5PY 0.00083 0.00001 0.00000 -0.00001 0.00000
55 5PZ -0.00084 0.00002 0.00000 0.00074 0.00000
56 4 H 1S 0.00249 0.00022 0.00000 0.00434 0.00000
57 2S 0.00297 0.00006 0.00000 0.00227 0.00000
58 3S 0.00053 0.00000 0.00000 0.00012 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
60 4PY 0.00022 0.00002 0.00000 0.00040 0.00000
61 4PZ 0.00014 0.00002 0.00000 0.00009 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
63 5PY 0.00083 -0.00001 0.00000 0.00001 0.00000
64 5PZ 0.00084 0.00002 0.00000 0.00074 0.00000
21 22 23 24 25
21 9D-1 0.00041
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00044 0.00000 1.03171
25 2S 0.00000 -0.00066 0.00000 -0.05658 0.16498
26 3S 0.00000 -0.00022 0.00000 -0.05941 0.08635
27 4S 0.00000 0.00017 0.00000 -0.00505 0.00016
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00615 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00126 0.00000 0.00208 0.00662
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 5PY 0.00086 -0.00001 0.00000 0.00322 -0.00090
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26 3S 0.05007
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57 2S 0.00667 -0.00616 0.00000 -0.10193 -0.05539
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63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197
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31 6PX 0.02889
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48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185
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48 2S 0.00000 0.10663 0.06940
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54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000
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57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000
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63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000
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51 52 53 54 55
51 4PY 0.00098
52 4PZ -0.00053 0.00043
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54 5PY 0.00062 -0.00046 0.00000 0.00203
55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343
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57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019
58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098
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63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161
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56 57 58 59 60
56 4 H 1S 0.19447
57 2S 0.10663 0.06940
58 3S -0.00191 0.00113 0.00132
59 4PX 0.00000 0.00000 0.00000 0.00010
60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098
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61 62 63 64
61 4PZ 0.00043
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63 5PY 0.00046 0.00000 0.00203
64 5PZ 0.00043 0.00000 0.00177 0.00343
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04488
2 2S -0.08915 0.22406
3 3S -0.13460 0.26237 0.32668
4 4S -0.02305 0.03868 0.06001 0.01839
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25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000
26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000
27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000
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54 5PY 0.00083 -0.00132 -0.00230 -0.00084 0.00000
55 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
56 4 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
57 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
58 3S -0.00082 0.00090 0.00190 0.00094 0.00000
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60 4PY -0.00025 -0.00003 -0.00027 0.00032 0.00000
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63 5PY -0.00083 0.00132 0.00230 0.00084 0.00000
64 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
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6 5PY 0.40696
7 5PZ 0.00000 0.29462
8 6PX 0.00000 0.00000 0.12324
9 6PY 0.29212 0.00000 0.00000 0.21030
10 6PZ 0.00000 0.13910 0.00000 0.00000 0.06706
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12 7PY 0.05978 0.00000 0.00000 0.04403 0.00000
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48 2S 0.01935 0.03467 0.00000 0.00826 0.01351
49 3S 0.02211 0.00389 0.00000 0.01598 0.00177
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51 4PY -0.00311 -0.00089 0.00000 -0.00191 -0.00003
52 4PZ -0.00048 -0.00350 0.00000 -0.00070 -0.00168
53 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
54 5PY -0.01734 -0.00327 0.00000 -0.01158 -0.00160
55 5PZ 0.02505 0.00840 0.00000 0.01755 0.00287
56 4 H 1S 0.04457 0.02369 0.00000 0.04033 0.00641
57 2S -0.01935 0.03467 0.00000 -0.00826 0.01351
58 3S -0.02211 0.00389 0.00000 -0.01598 0.00177
59 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
60 4PY -0.00311 0.00089 0.00000 -0.00191 0.00003
61 4PZ 0.00048 -0.00350 0.00000 0.00070 -0.00168
62 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
63 5PY -0.01734 0.00327 0.00000 -0.01158 0.00160
64 5PZ -0.02505 0.00840 0.00000 -0.01755 0.00287
11 12 13 14 15
11 7PX 0.00217
12 7PY 0.00000 0.01082
13 7PZ 0.00000 0.00000 0.00009
14 8D 0 0.00000 0.00000 0.00002 0.00099
15 8D+1 -0.00120 0.00000 0.00000 0.00000 0.00066
16 8D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00001 0.00002 0.00000
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39 8D-1 0.00000 0.00793 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 -0.00009 0.00033 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 9D+2 0.00000 0.00000 0.00030 -0.00035 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 -0.00741 0.00097 -0.00213 0.00000
49 3S 0.00000 0.00345 0.00006 -0.00019 0.00000
50 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
51 4PY 0.00000 0.00013 -0.00026 -0.00001 0.00000
52 4PZ 0.00000 -0.00072 0.00012 0.00027 0.00000
53 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
54 5PY 0.00000 -0.00096 0.00000 0.00016 0.00000
55 5PZ 0.00000 0.00288 0.00029 -0.00061 0.00000
56 4 H 1S 0.00000 0.02173 0.00252 -0.00105 0.00000
57 2S 0.00000 0.00741 0.00097 -0.00213 0.00000
58 3S 0.00000 -0.00345 0.00006 -0.00019 0.00000
59 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
60 4PY 0.00000 0.00013 0.00026 0.00001 0.00000
61 4PZ 0.00000 0.00072 0.00012 0.00027 0.00000
62 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
63 5PY 0.00000 -0.00096 0.00000 -0.00016 0.00000
64 5PZ 0.00000 -0.00288 0.00029 -0.00061 0.00000
16 17 18 19 20
16 8D-1 0.00039
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093
21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 -0.00017 0.00000 -0.00271 0.00000
25 2S 0.00000 0.00048 0.00000 0.00270 0.00000
26 3S 0.00000 0.00030 0.00000 0.00142 0.00000
27 4S 0.00000 0.00003 0.00000 -0.00059 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01005
29 5PY -0.00565 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00004 0.00000 -0.00737 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00517
32 6PY 0.00125 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00001 0.00000 -0.00116 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010
35 7PY 0.00078 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
37 8D 0 0.00000 0.00002 0.00000 -0.00074 0.00000
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39 8D-1 -0.00070 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.00001 0.00000 -0.00028 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00003 0.00000 0.00112 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
44 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00003 0.00000 0.00065 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00249 0.00022 0.00000 0.00434 0.00000
48 2S -0.00297 0.00006 0.00000 0.00227 0.00000
49 3S -0.00053 0.00000 0.00000 0.00012 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
51 4PY 0.00022 -0.00002 0.00000 -0.00040 0.00000
52 4PZ -0.00014 0.00002 0.00000 0.00009 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
54 5PY 0.00083 0.00001 0.00000 -0.00001 0.00000
55 5PZ -0.00084 0.00002 0.00000 0.00074 0.00000
56 4 H 1S 0.00249 0.00022 0.00000 0.00434 0.00000
57 2S 0.00297 0.00006 0.00000 0.00227 0.00000
58 3S 0.00053 0.00000 0.00000 0.00012 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
60 4PY 0.00022 0.00002 0.00000 0.00040 0.00000
61 4PZ 0.00014 0.00002 0.00000 0.00009 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
63 5PY 0.00083 -0.00001 0.00000 0.00001 0.00000
64 5PZ 0.00084 0.00002 0.00000 0.00074 0.00000
21 22 23 24 25
21 9D-1 0.00041
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 2 C 1S 0.00000 0.00044 0.00000 1.03171
25 2S 0.00000 -0.00066 0.00000 -0.05658 0.16498
26 3S 0.00000 -0.00022 0.00000 -0.05941 0.08635
27 4S 0.00000 0.00017 0.00000 -0.00505 0.00016
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY -0.00615 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00126 0.00000 0.00208 0.00662
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00109 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00032 0.00000 0.01170 -0.01184
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00073 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00002 0.00000 0.00116 -0.00033
37 8D 0 0.00000 0.00009 0.00000 -0.00301 0.00887
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39 8D-1 -0.00063 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00004 0.00000 -0.00026 -0.00059
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00015 0.00000 -0.00347 0.00459
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 -0.00010 0.00000 -0.00283 0.00783
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00291 -0.00086 0.00000 -0.03953 0.08124
48 2S -0.00322 -0.00040 0.00000 -0.00034 0.01922
49 3S -0.00051 -0.00003 0.00000 0.00059 0.00080
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PY 0.00024 0.00008 0.00000 0.00479 -0.00918
52 4PZ -0.00016 -0.00003 0.00000 -0.00305 0.00603
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
54 5PY 0.00086 0.00001 0.00000 -0.00322 0.00090
55 5PZ -0.00085 -0.00011 0.00000 -0.00168 0.00576
56 4 H 1S 0.00291 -0.00086 0.00000 -0.03953 0.08124
57 2S 0.00322 -0.00040 0.00000 -0.00034 0.01922
58 3S 0.00051 -0.00003 0.00000 0.00059 0.00080
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PY 0.00024 -0.00008 0.00000 -0.00479 0.00918
61 4PZ 0.00016 -0.00003 0.00000 -0.00305 0.00603
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PY 0.00086 -0.00001 0.00000 0.00322 -0.00090
64 5PZ 0.00085 -0.00011 0.00000 -0.00168 0.00576
26 27 28 29 30
26 3S 0.05007
27 4S 0.00358 0.00383
28 5PX 0.00000 0.00000 0.10903
29 5PY 0.00000 0.00000 0.00000 0.19740
30 5PZ 0.01724 0.02472 0.00000 0.00000 0.21886
31 6PX 0.00000 0.00000 0.05613 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.03177 0.00000
33 6PZ -0.00144 0.00573 0.00000 0.00000 0.03785
34 7PX 0.00000 0.00000 0.00105 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00664 0.00000
36 7PZ 0.00021 0.00038 0.00000 0.00000 0.00193
37 8D 0 0.00534 0.00216 0.00000 0.00000 0.02318
38 8D+1 0.00000 0.00000 0.01531 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.01304 0.00000
40 8D+2 -0.00012 0.00062 0.00000 0.00000 0.00679
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00201 -0.00222 0.00000 0.00000 -0.02551
43 9D+1 0.00000 0.00000 -0.00371 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -0.00365 0.00000
45 9D+2 0.00367 -0.00127 0.00000 0.00000 -0.01317
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.03692 -0.01009 0.00000 0.14487 -0.08566
48 2S 0.00667 -0.00616 0.00000 0.10193 -0.05539
49 3S -0.00009 -0.00059 0.00000 -0.00020 -0.00400
50 4PX 0.00000 0.00000 0.00334 0.00000 0.00000
51 4PY -0.00425 0.00091 0.00000 -0.00604 0.00727
52 4PZ 0.00306 -0.00007 0.00000 0.00629 0.00005
53 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000
54 5PY 0.00091 0.00037 0.00000 -0.01696 0.00197
55 5PZ 0.00250 -0.00156 0.00000 0.00985 -0.01643
56 4 H 1S 0.03692 -0.01009 0.00000 -0.14487 -0.08566
57 2S 0.00667 -0.00616 0.00000 -0.10193 -0.05539
58 3S -0.00009 -0.00059 0.00000 0.00020 -0.00400
59 4PX 0.00000 0.00000 0.00334 0.00000 0.00000
60 4PY 0.00425 -0.00091 0.00000 -0.00604 -0.00727
61 4PZ 0.00306 -0.00007 0.00000 -0.00629 0.00005
62 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000
63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197
64 5PZ 0.00250 -0.00156 0.00000 -0.00985 -0.01643
31 32 33 34 35
31 6PX 0.02889
32 6PY 0.00000 0.02515
33 6PZ 0.00000 0.00000 0.00970
34 7PX 0.00054 0.00000 0.00000 0.00001
35 7PY 0.00000 0.01011 0.00000 0.00000 0.00430
36 7PZ 0.00000 0.00000 0.00060 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000
38 8D+1 0.00788 0.00000 0.00000 0.00015 0.00000
39 8D-1 0.00000 -0.01209 0.00000 0.00000 -0.00495
40 8D+2 0.00000 0.00000 0.00102 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00388 0.00000 0.00000
43 9D+1 -0.00191 0.00000 0.00000 -0.00004 0.00000
44 9D-1 0.00000 -0.00173 0.00000 0.00000 -0.00064
45 9D+2 0.00000 0.00000 -0.00258 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 0.03872 -0.02173 0.00000 0.01183
48 2S 0.00000 0.01592 -0.01087 0.00000 0.00321
49 3S 0.00000 -0.00498 -0.00094 0.00000 -0.00224
50 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
51 4PY 0.00000 -0.00051 0.00210 0.00000 0.00001
52 4PZ 0.00000 0.00136 -0.00056 0.00000 0.00037
53 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
54 5PY 0.00000 0.00051 0.00044 0.00000 0.00089
55 5PZ 0.00000 -0.00364 -0.00287 0.00000 -0.00203
56 4 H 1S 0.00000 -0.03872 -0.02173 0.00000 -0.01183
57 2S 0.00000 -0.01592 -0.01087 0.00000 -0.00321
58 3S 0.00000 0.00498 -0.00094 0.00000 0.00224
59 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
60 4PY 0.00000 -0.00051 -0.00210 0.00000 0.00001
61 4PZ 0.00000 -0.00136 -0.00056 0.00000 -0.00037
62 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
63 5PY 0.00000 0.00051 -0.00044 0.00000 0.00089
64 5PZ 0.00000 0.00364 -0.00287 0.00000 0.00203
36 37 38 39 40
36 7PZ 0.00005
37 8D 0 0.00012 0.00304
38 8D+1 0.00000 0.00000 0.00215
39 8D-1 0.00000 0.00000 0.00000 0.00584
40 8D+2 0.00004 0.00074 0.00000 0.00000 0.00024
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00013 -0.00272 0.00000 0.00000 -0.00092
43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00081 0.00000
45 9D+2 -0.00010 -0.00109 0.00000 0.00000 -0.00048
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00099 -0.00484 0.00000 -0.01725 -0.00303
48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185
49 3S -0.00006 -0.00033 0.00000 0.00248 -0.00011
50 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
51 4PY 0.00010 0.00028 0.00000 0.00017 0.00026
52 4PZ -0.00002 0.00033 0.00000 -0.00059 -0.00002
53 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
54 5PY 0.00003 0.00020 0.00000 -0.00049 0.00004
55 5PZ -0.00011 -0.00157 0.00000 0.00196 -0.00059
56 4 H 1S -0.00099 -0.00484 0.00000 0.01725 -0.00303
57 2S -0.00050 -0.00492 0.00000 0.00649 -0.00185
58 3S -0.00006 -0.00033 0.00000 -0.00248 -0.00011
59 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
60 4PY -0.00010 -0.00028 0.00000 0.00017 -0.00026
61 4PZ -0.00002 0.00033 0.00000 0.00059 -0.00002
62 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
63 5PY -0.00003 -0.00020 0.00000 -0.00049 -0.00004
64 5PZ -0.00011 -0.00157 0.00000 -0.00196 -0.00059
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00360
43 9D+1 0.00000 0.00000 0.00013
44 9D-1 0.00000 0.00000 0.00000 0.00013
45 9D+2 0.00000 0.00196 0.00000 0.00000 0.00126
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 0.01261 0.00000 -0.00356 0.00930
48 2S 0.00000 0.00726 0.00000 -0.00185 0.00443
49 3S 0.00000 0.00041 0.00000 0.00029 0.00026
50 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
51 4PY 0.00000 -0.00111 0.00000 0.00008 -0.00089
52 4PZ 0.00000 0.00015 0.00000 -0.00014 0.00028
53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
54 5PY 0.00000 -0.00011 0.00000 0.00013 -0.00005
55 5PZ 0.00000 0.00233 0.00000 0.00012 0.00138
56 4 H 1S 0.00000 0.01261 0.00000 0.00356 0.00930
57 2S 0.00000 0.00726 0.00000 0.00185 0.00443
58 3S 0.00000 0.00041 0.00000 -0.00029 0.00026
59 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
60 4PY 0.00000 0.00111 0.00000 0.00008 0.00089
61 4PZ 0.00000 0.00015 0.00000 0.00014 0.00028
62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
63 5PY 0.00000 0.00011 0.00000 0.00013 0.00005
64 5PZ 0.00000 0.00233 0.00000 -0.00012 0.00138
46 47 48 49 50
46 9D-2 0.00000
47 3 H 1S 0.00000 0.19447
48 2S 0.00000 0.10663 0.06940
49 3S 0.00000 -0.00191 0.00113 0.00132
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
51 4PY 0.00000 -0.01173 -0.00614 -0.00030 0.00000
52 4PZ 0.00000 0.00795 0.00397 -0.00005 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000
55 5PZ 0.00000 0.01276 0.01024 0.00158 0.00000
56 4 H 1S 0.00000 -0.04186 -0.04222 0.00600 0.00000
57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000
58 3S 0.00000 0.00600 0.00109 -0.00113 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
60 4PY 0.00000 0.00358 -0.00012 0.00008 0.00000
61 4PZ 0.00000 -0.00181 -0.00251 0.00013 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000
64 5PZ 0.00000 0.00635 -0.00019 -0.00098 0.00000
51 52 53 54 55
51 4PY 0.00098
52 4PZ -0.00053 0.00043
53 5PX 0.00000 0.00000 0.00005
54 5PY 0.00062 -0.00046 0.00000 0.00203
55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343
56 4 H 1S -0.00358 -0.00181 0.00000 0.00962 0.00635
57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019
58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098
59 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000
60 4PY -0.00059 0.00016 0.00000 0.00057 0.00046
61 4PZ -0.00016 0.00002 0.00000 0.00051 -0.00002
62 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161
64 5PZ -0.00046 -0.00002 0.00000 0.00161 -0.00028
56 57 58 59 60
56 4 H 1S 0.19447
57 2S 0.10663 0.06940
58 3S -0.00191 0.00113 0.00132
59 4PX 0.00000 0.00000 0.00000 0.00010
60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098
61 4PZ 0.00795 0.00397 -0.00005 0.00000 0.00053
62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
63 5PY 0.01029 0.00922 0.00083 0.00000 0.00062
64 5PZ 0.01276 0.01024 0.00158 0.00000 0.00130
61 62 63 64
61 4PZ 0.00043
62 5PX 0.00000 0.00005
63 5PY 0.00046 0.00000 0.00203
64 5PZ 0.00043 0.00000 0.00177 0.00343
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08977
2 2S -0.04015 0.44811
3 3S -0.04948 0.41571 0.65336
4 4S -0.00323 0.03002 0.08757 0.03678
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48036
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 0.17248
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 0.00596
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 C 1S 0.00000 -0.00019 0.00014 0.00103 0.00000
25 2S -0.00044 0.00554 -0.01233 -0.01534 0.00000
26 3S 0.00120 -0.00797 -0.04263 -0.02491 0.00000
27 4S 0.00051 -0.00370 -0.01498 -0.01165 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.02988
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00249 0.02973 0.00968 -0.00913 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02498
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00208 -0.01127 -0.02844 -0.00793 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00007 -0.00068 -0.00191 -0.00077 0.00000
37 8D 0 -0.00150 0.01037 0.00467 -0.00024 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01162
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00181 -0.01195 -0.01230 0.00034 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00256
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.00019 -0.00132 0.00191 0.00000
48 2S 0.00027 -0.00302 -0.00452 0.00536 0.00000
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59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PY 0.00000 0.00041 -0.00003 0.00001 0.00000
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002
63 5PY 0.00000 -0.00732 -0.00914 -0.00033 0.00000
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PY 0.00196
52 4PZ 0.00000 0.00086
53 5PX 0.00000 0.00000 0.00010
54 5PY 0.00058 0.00000 0.00000 0.00405
55 5PZ 0.00000 0.00040 0.00000 0.00000 0.00685
56 4 H 1S 0.00041 0.00000 0.00000 -0.00732 0.00000
57 2S -0.00003 0.00000 0.00000 -0.00914 0.00000
58 3S 0.00001 0.00000 0.00000 -0.00033 0.00000
59 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000
60 4PY 0.00010 0.00000 0.00000 -0.00024 0.00000
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
63 5PY -0.00024 0.00000 0.00000 -0.00123 0.00000
64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00023
56 57 58 59 60
56 4 H 1S 0.38894
57 2S 0.14605 0.13881
58 3S -0.00116 0.00159 0.00263
59 4PX 0.00000 0.00000 0.00000 0.00020
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00196
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00058
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 4PZ 0.00086
62 5PX 0.00000 0.00010
63 5PY 0.00000 0.00000 0.00405
64 5PZ 0.00040 0.00000 0.00000 0.00685
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99919 0.99960 0.99960 0.00000
2 2S 0.85175 0.42587 0.42587 0.00000
3 3S 0.99024 0.49512 0.49512 0.00000
4 4S 0.10132 0.05066 0.05066 0.00000
5 5PX 0.72233 0.36117 0.36117 0.00000
6 5PY 1.13063 0.56531 0.56531 0.00000
7 5PZ 0.91305 0.45652 0.45652 0.00000
8 6PX 0.57578 0.28789 0.28789 0.00000
9 6PY 0.72221 0.36110 0.36110 0.00000
10 6PZ 0.39972 0.19986 0.19986 0.00000
11 7PX 0.04495 0.02248 0.02248 0.00000
12 7PY 0.03211 0.01605 0.01605 0.00000
13 7PZ -0.01044 -0.00522 -0.00522 0.00000
14 8D 0 0.01003 0.00501 0.00501 0.00000
15 8D+1 0.00644 0.00322 0.00322 0.00000
16 8D-1 0.00377 0.00189 0.00189 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00595 0.00298 0.00298 0.00000
20 9D+1 0.01700 0.00850 0.00850 0.00000
21 9D-1 0.01012 0.00506 0.00506 0.00000
22 9D+2 0.00016 0.00008 0.00008 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 C 1S 1.99947 0.99973 0.99973 0.00000
25 2S 0.69991 0.34995 0.34995 0.00000
26 3S 0.30375 0.15188 0.15188 0.00000
27 4S -0.04578 -0.02289 -0.02289 0.00000
28 5PX 0.39288 0.19644 0.19644 0.00000
29 5PY 0.71764 0.35882 0.35882 0.00000
30 5PZ 0.75607 0.37804 0.37804 0.00000
31 6PX 0.22133 0.11067 0.11067 0.00000
32 6PY 0.07891 0.03945 0.03945 0.00000
33 6PZ 0.05239 0.02619 0.02619 0.00000
34 7PX 0.00207 0.00103 0.00103 0.00000
35 7PY 0.00274 0.00137 0.00137 0.00000
36 7PZ -0.00178 -0.00089 -0.00089 0.00000
37 8D 0 0.03005 0.01503 0.01503 0.00000
38 8D+1 0.02951 0.01476 0.01476 0.00000
39 8D-1 0.08462 0.04231 0.04231 0.00000
40 8D+2 0.00346 0.00173 0.00173 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.01580 -0.00790 -0.00790 0.00000
43 9D+1 -0.00811 -0.00406 -0.00406 0.00000
44 9D-1 0.01406 0.00703 0.00703 0.00000
45 9D+2 -0.00961 -0.00480 -0.00480 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.76166 0.38083 0.38083 0.00000
48 2S 0.30488 0.15244 0.15244 0.00000
49 3S 0.00710 0.00355 0.00355 0.00000
50 4PX 0.00278 0.00139 0.00139 0.00000
51 4PY 0.01809 0.00904 0.00904 0.00000
52 4PZ 0.00798 0.00399 0.00399 0.00000
53 5PX -0.00487 -0.00244 -0.00244 0.00000
54 5PY -0.01874 -0.00937 -0.00937 0.00000
55 5PZ 0.00406 0.00203 0.00203 0.00000
56 4 H 1S 0.76166 0.38083 0.38083 0.00000
57 2S 0.30488 0.15244 0.15244 0.00000
58 3S 0.00710 0.00355 0.00355 0.00000
59 4PX 0.00278 0.00139 0.00139 0.00000
60 4PY 0.01809 0.00904 0.00904 0.00000
61 4PZ 0.00798 0.00399 0.00399 0.00000
62 5PX -0.00487 -0.00244 -0.00244 0.00000
63 5PY -0.01874 -0.00937 -0.00937 0.00000
64 5PZ 0.00406 0.00203 0.00203 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 8.218997 0.357959 -0.025318 -0.025318
2 C 0.357959 4.211557 0.369135 0.369135
3 H -0.025318 0.369135 0.839204 -0.100073
4 H -0.025318 0.369135 -0.100073 0.839204
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.526320 0.000000
2 C 0.692215 0.000000
3 H -0.082947 0.000000
4 H -0.082947 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.526320 0.000000
2 C 0.526320 0.000000
Electronic spatial extent (au): <R**2>= 60.5361
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.8252 Tot= 2.8252
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.7584 YY= -11.5110 ZZ= -12.1855
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0599 YY= 0.3073 ZZ= -0.3672
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0146 XYY= 0.0000
XXY= 0.0000 XXZ= 0.4113 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8414 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.5533 YYYY= -17.6132 ZZZZ= -45.6447 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.0537 XXZZ= -9.3715 YYZZ= -10.0528
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.134515218966D+01 E-N=-3.310156724257D+02 KE= 1.136744677838D+02
Symmetry A1 KE= 1.035743527485D+02
Symmetry A2 KE= 8.368068735635D-35
Symmetry B1 KE= 3.483385492486D+00
Symmetry B2 KE= 6.616729542822D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.589554 29.201264
2 (A1)--O -11.353547 16.032327
3 (A1)--O -1.416381 2.726365
4 (A1)--O -0.869344 1.623890
5 (B2)--O -0.692776 1.341852
6 (A1)--O -0.656479 2.203329
7 (B1)--O -0.540967 1.741693
8 (B2)--O -0.440821 1.966513
9 (A1)--V 0.032935 0.086080
10 (B2)--V 0.051112 0.077449
11 (B1)--V 0.069502 0.479857
12 (A1)--V 0.089516 0.138671
13 (B1)--V 0.149246 0.955563
14 (B2)--V 0.154528 0.213655
15 (A1)--V 0.160047 0.293616
16 (A1)--V 0.219557 0.276659
17 (A1)--V 0.257994 0.601363
18 (B1)--V 0.266610 0.541400
19 (B2)--V 0.267726 0.507291
20 (A1)--V 0.323618 0.644532
21 (A2)--V 0.343179 0.436338
22 (B2)--V 0.353429 0.626640
23 (A1)--V 0.443487 0.722858
24 (B1)--V 0.450842 0.816129
25 (B2)--V 0.468114 0.607693
26 (A1)--V 0.512277 0.732259
27 (B2)--V 0.552717 0.645123
28 (A1)--V 0.555297 0.759960
29 (A2)--V 0.592807 0.679913
30 (B1)--V 0.620484 0.831095
31 (A1)--V 0.649252 1.203539
32 (B2)--V 0.681975 1.445810
33 (A1)--V 0.752871 1.859993
34 (B1)--V 0.840913 1.793555
35 (A1)--V 0.904927 2.176059
36 (B2)--V 0.987243 1.764960
37 (A1)--V 1.053931 1.703750
38 (A2)--V 1.212308 1.391748
39 (B2)--V 1.219553 1.950659
40 (B1)--V 1.229179 1.985699
41 (A1)--V 1.269751 1.943317
42 (A1)--V 1.420329 2.844860
43 (A2)--V 1.491204 2.006739
44 (B2)--V 1.492375 2.227682
45 (A1)--V 1.621720 2.450855
46 (B1)--V 1.636246 3.623788
47 (B1)--V 1.818424 2.777726
48 (B2)--V 1.822810 3.035601
49 (A1)--V 1.950027 3.147280
50 (B2)--V 1.959003 3.238094
51 (A1)--V 2.076436 3.177977
52 (B1)--V 2.151827 2.671081
53 (A1)--V 2.206071 3.380036
54 (A2)--V 2.210766 2.675526
55 (B2)--V 2.365774 3.455894
56 (A1)--V 2.552610 3.574940
57 (A1)--V 2.648555 4.212416
58 (B2)--V 2.931778 4.222477
59 (A1)--V 3.295785 5.190548
60 (A2)--V 3.687911 4.893554
61 (A1)--V 3.698895 4.919340
62 (B1)--V 3.737081 5.019418
63 (B2)--V 3.889100 5.169817
64 (A1)--V 4.060193 5.850003
Total kinetic energy from orbitals= 1.136744677838D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2O1\LOOS\04-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995
954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0
\\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.8853195\MP2=-114.2180275
\MP3=-114.2256155\PUHF=-113.8853195\PMP2-0=-114.2180275\MP4SDQ=-114.23
342\CCSD=-114.2324583\CCSD(T)=-114.2443841\RMSD=3.532e-09\PG=C02V [C2(
C1O1),SGV(H2)]\\@
At the touch of love, everyone becomves a poet.
-- Plato
Job cpu time: 0 days 0 hours 56 minutes 42.0 seconds.
File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:53:07 2019.
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