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srDFT_G2/G09/Large_core/Molecules/avdz/SO2.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=SO2.inp
Output=SO2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-113236.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113237.
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 19:30:12 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
O 1 SO
O 1 SO 2 OSO
Variables:
SO 1.44255
OSO 119.22405
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 32 16 16
AtmWgt= 31.9720718 15.9949146 15.9949146
NucSpn= 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000
AtZNuc= 16.0000000 8.0000000 8.0000000
Leave Link 101 at Thu Apr 4 19:30:12 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 16 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.442554
3 8 0 1.258942 0.000000 -0.704292
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 O 1.442554 0.000000
3 O 1.442554 2.488752 0.000000
Stoichiometry O2S
Framework group C2V[C2(S),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.364860
2 8 0 0.000000 1.244376 -0.364860
3 8 0 0.000000 -1.244376 -0.364860
---------------------------------------------------------------------
Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
Leave Link 202 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0
(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: 14 primitive shells out of 103 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503
0.5070000000D-01 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503
0.3990000000D-01 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503
0.4790000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503
0.1520000000D+00 0.1000000000D+01
Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 2.351529695114 -0.689485531503
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 O2 Shell 13 S 7 bf 29 - 29 0.000000000000 2.351529695114 -0.689485531503
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 O2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.351529695114 -0.689485531503
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 2.351529695114 -0.689485531503
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 2.351529695114 -0.689485531503
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 2.351529695114 -0.689485531503
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 2.351529695114 -0.689485531503
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 2.351529695114 -0.689485531503
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 2.351529695114 -0.689485531503
0.3320000000D+00 0.1000000000D+01
Atom O3 Shell 21 S 7 bf 51 - 51 0.000000000000 -2.351529695114 -0.689485531503
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 O3 Shell 22 S 7 bf 52 - 52 0.000000000000 -2.351529695114 -0.689485531503
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 O3 Shell 23 S 1 bf 53 - 53 0.000000000000 -2.351529695114 -0.689485531503
0.3023000000D+00 0.1000000000D+01
Atom O3 Shell 24 S 1 bf 54 - 54 0.000000000000 -2.351529695114 -0.689485531503
0.7896000000D-01 0.1000000000D+01
Atom O3 Shell 25 P 3 bf 55 - 57 0.000000000000 -2.351529695114 -0.689485531503
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O3 Shell 26 P 1 bf 58 - 60 0.000000000000 -2.351529695114 -0.689485531503
0.2753000000D+00 0.1000000000D+01
Atom O3 Shell 27 P 1 bf 61 - 63 0.000000000000 -2.351529695114 -0.689485531503
0.6856000000D-01 0.1000000000D+01
Atom O3 Shell 28 D 1 bf 64 - 68 0.000000000000 -2.351529695114 -0.689485531503
0.1185000000D+01 0.1000000000D+01
Atom O3 Shell 29 D 1 bf 69 - 73 0.000000000000 -2.351529695114 -0.689485531503
0.3320000000D+00 0.1000000000D+01
There are 33 symmetry adapted cartesian basis functions of A1 symmetry.
There are 9 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
There are 29 symmetry adapted basis functions of A1 symmetry.
There are 9 symmetry adapted basis functions of A2 symmetry.
There are 13 symmetry adapted basis functions of B1 symmetry.
There are 22 symmetry adapted basis functions of B2 symmetry.
73 basis functions, 167 primitive gaussians, 79 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 107.5175357906 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 73 RedAO= T EigKep= 3.13D-03 NBF= 29 9 13 22
NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 29 9 13 22
Leave Link 302 at Thu Apr 4 19:30:12 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 19:30:12 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -546.907671970272
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B1) (A2) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2)
(B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2)
(B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
(B2) (B1) (A1) (A2) (B2) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 3.7
(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=4637036.
IVT= 39923 IEndB= 39923 NGot= 13421772800 MDV= 13419844121
LenX= 13419844121 LenY= 13419837439
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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -547.043561945057
DIIS: error= 5.89D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -547.043561945057 IErMin= 1 ErrMin= 5.89D-02
ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01
IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.411 Goal= None Shift= 0.000
GapD= 0.411 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.40D-03 MaxDP=1.21D-01 OVMax= 1.94D-01
Cycle 2 Pass 1 IDiag 1:
E= -547.107648568460 Delta-E= -0.064086623403 Rises=F Damp=F
DIIS: error= 4.05D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -547.107648568460 IErMin= 2 ErrMin= 4.05D-02
ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 2.78D-01
IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
Coeff-Com: 0.394D+00 0.606D+00
Coeff-En: 0.342D+00 0.658D+00
Coeff: 0.373D+00 0.627D+00
Gap= 0.509 Goal= None Shift= 0.000
RMSDP=3.65D-03 MaxDP=5.99D-02 DE=-6.41D-02 OVMax= 1.01D-01
Cycle 3 Pass 1 IDiag 1:
E= -547.202553517782 Delta-E= -0.094904949322 Rises=F Damp=F
DIIS: error= 9.52D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -547.202553517782 IErMin= 3 ErrMin= 9.52D-03
ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.31D-01
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
Coeff-Com: -0.363D-01 0.106D+00 0.930D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.328D-01 0.960D-01 0.937D+00
Gap= 0.490 Goal= None Shift= 0.000
RMSDP=6.69D-04 MaxDP=1.28D-02 DE=-9.49D-02 OVMax= 1.85D-02
Cycle 4 Pass 1 IDiag 1:
E= -547.205691351415 Delta-E= -0.003137833633 Rises=F Damp=F
DIIS: error= 1.31D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -547.205691351415 IErMin= 4 ErrMin= 1.31D-03
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 3.75D-03
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
Coeff-Com: 0.482D-02-0.519D-01-0.260D+00 0.131D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.475D-02-0.512D-01-0.256D+00 0.130D+01
Gap= 0.493 Goal= None Shift= 0.000
RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-3.14D-03 OVMax= 5.97D-03
Cycle 5 Pass 1 IDiag 1:
E= -547.205857885268 Delta-E= -0.000166533853 Rises=F Damp=F
DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -547.205857885268 IErMin= 5 ErrMin= 2.73D-04
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 6.71D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
Coeff-Com: 0.255D-02-0.173D-02-0.356D-01-0.183D+00 0.122D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.254D-02-0.172D-02-0.355D-01-0.183D+00 0.122D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=6.26D-05 MaxDP=8.40D-04 DE=-1.67D-04 OVMax= 2.23D-03
Cycle 6 Pass 1 IDiag 1:
E= -547.205875067954 Delta-E= -0.000017182685 Rises=F Damp=F
DIIS: error= 8.52D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -547.205875067954 IErMin= 6 ErrMin= 8.52D-05
ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.85D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01
Coeff: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=3.44D-04 DE=-1.72D-05 OVMax= 7.20D-04
Cycle 7 Pass 1 IDiag 1:
E= -547.205876563828 Delta-E= -0.000001495875 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -547.205876563828 IErMin= 7 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00
Coeff-Com: 0.118D+01
Coeff: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00
Coeff: 0.118D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=3.72D-06 MaxDP=7.01D-05 DE=-1.50D-06 OVMax= 8.79D-05
Cycle 8 Pass 1 IDiag 1:
E= -547.205876600983 Delta-E= -0.000000037155 Rises=F Damp=F
DIIS: error= 3.18D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -547.205876600983 IErMin= 8 ErrMin= 3.18D-06
ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.62D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01
Coeff-Com: -0.196D+00 0.120D+01
Coeff: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01
Coeff: -0.196D+00 0.120D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=6.14D-07 MaxDP=8.40D-06 DE=-3.72D-08 OVMax= 1.89D-05
Cycle 9 Pass 1 IDiag 1:
E= -547.205876602422 Delta-E= -0.000000001439 Rises=F Damp=F
DIIS: error= 4.58D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -547.205876602422 IErMin= 9 ErrMin= 4.58D-07
ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02
Coeff-Com: 0.108D-01-0.274D+00 0.126D+01
Coeff: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02
Coeff: 0.108D-01-0.274D+00 0.126D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=1.27D-07 MaxDP=2.23D-06 DE=-1.44D-09 OVMax= 4.67D-06
Cycle 10 Pass 1 IDiag 1:
E= -547.205876602487 Delta-E= -0.000000000065 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -547.205876602487 IErMin=10 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.79D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02
Coeff-Com: 0.434D-02 0.526D-01-0.512D+00 0.146D+01
Coeff: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02
Coeff: 0.434D-02 0.526D-01-0.512D+00 0.146D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=4.90D-08 MaxDP=7.49D-07 DE=-6.54D-11 OVMax= 1.29D-06
Cycle 11 Pass 1 IDiag 1:
E= -547.205876602492 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.74D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -547.205876602492 IErMin=11 ErrMin= 3.74D-08
ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04
Coeff-Com: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01
Coeff: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04
Coeff: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=1.31D-08 MaxDP=2.02D-07 DE=-5.00D-12 OVMax= 2.89D-07
Cycle 12 Pass 1 IDiag 1:
E= -547.205876602492 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.14D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -547.205876602492 IErMin=12 ErrMin= 1.14D-08
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-15 BMatP= 1.25D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03
Coeff-Com: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01
Coeff: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03
Coeff: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=3.77D-09 MaxDP=6.83D-08 DE= 4.55D-13 OVMax= 9.09D-08
SCF Done: E(ROHF) = -547.205876602 A.U. after 12 cycles
NFock= 12 Conv=0.38D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.467853228558D+02 PE=-1.514858153601D+03 EE= 3.133494183524D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:30:13 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= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.57D-04
Largest core mixing into a valence orbital is 1.59D-04
Largest valence mixing into a core orbital is 3.57D-04
Largest core mixing into a valence orbital is 1.59D-04
Range of M.O.s used for correlation: 8 73
NBasis= 73 NAE= 16 NBE= 16 NFC= 7 NFV= 0
NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57
Singles contribution to E2= -0.6480569203D-15
Leave Link 801 at Thu Apr 4 19:30:13 2019, MaxMem= 13421772800 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 13421488220
LASXX= 296035 LTotXX= 296035 LenRXX= 613705
LTotAB= 317670 MaxLAS= 1145826 LenRXY= 0
NonZer= 909740 LenScr= 1966080 LnRSAI= 1145826
LnScr1= 2162688 LExtra= 0 Total= 5888299
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 13421488220
LASXX= 296035 LTotXX= 296035 LenRXX= 532683
LTotAB= 236648 MaxLAS= 1145826 LenRXY= 0
NonZer= 828718 LenScr= 1769472 LnRSAI= 1145826
LnScr1= 2162688 LExtra= 0 Total= 5610669
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.2718741427D-01 E2= -0.7770904022D-01
alpha-beta T2 = 0.1366115717D+00 E2= -0.3998668241D+00
beta-beta T2 = 0.2718741427D-01 E2= -0.7770904022D-01
ANorm= 0.1091323234D+01
E2 = -0.5552849046D+00 EUMP2 = -0.54776116150706D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.54720587660D+03 E(PMP2)= -0.54776116151D+03
Leave Link 804 at Thu Apr 4 19:30:14 2019, MaxMem= 13421772800 cpu: 12.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 7 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=4598553.
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= 2701 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= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= -0.50427796D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.8940101D-01 conv= 1.00D-05.
RLE energy= -0.5426598922
E3= 0.17961514D-01 EROMP3= -0.54774319999D+03
E4(SDQ)= -0.17982885D-01 ROMP4(SDQ)= -0.54776118288D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.54236617 E(Corr)= -547.74824277
NORM(A)= 0.10856606D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 9.3365014D-01 conv= 1.00D-05.
RLE energy= -0.5364469567
DE(Corr)= -0.52475753 E(CORR)= -547.73063413 Delta= 1.76D-02
NORM(A)= 0.10832748D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.7635954D-01 conv= 1.00D-05.
RLE energy= -0.5449455590
DE(Corr)= -0.53381587 E(CORR)= -547.73969247 Delta=-9.06D-03
NORM(A)= 0.10876201D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1898002D-01 conv= 1.00D-05.
RLE energy= -0.5515984544
DE(Corr)= -0.53532861 E(CORR)= -547.74120521 Delta=-1.51D-03
NORM(A)= 0.11062536D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.1384933D-01 conv= 1.00D-05.
RLE energy= -0.5501273609
DE(Corr)= -0.55813652 E(CORR)= -547.76401313 Delta=-2.28D-02
NORM(A)= 0.10983648D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.6306002D-02 conv= 1.00D-05.
RLE energy= -0.5501731274
DE(Corr)= -0.54865067 E(CORR)= -547.75452727 Delta= 9.49D-03
NORM(A)= 0.10998736D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 6.1435199D-03 conv= 1.00D-05.
RLE energy= -0.5502158167
DE(Corr)= -0.55023116 E(CORR)= -547.75610776 Delta=-1.58D-03
NORM(A)= 0.11000061D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.1410814D-03 conv= 1.00D-05.
RLE energy= -0.5502250121
DE(Corr)= -0.55022395 E(CORR)= -547.75610055 Delta= 7.21D-06
NORM(A)= 0.11000191D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 8.3446220D-04 conv= 1.00D-05.
RLE energy= -0.5502189796
DE(Corr)= -0.55021355 E(CORR)= -547.75609015 Delta= 1.04D-05
NORM(A)= 0.11000217D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.7172096D-04 conv= 1.00D-05.
RLE energy= -0.5502187099
DE(Corr)= -0.55022127 E(CORR)= -547.75609787 Delta=-7.72D-06
NORM(A)= 0.11000197D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.1837214D-04 conv= 1.00D-05.
RLE energy= -0.5502190554
DE(Corr)= -0.55021843 E(CORR)= -547.75609503 Delta= 2.84D-06
NORM(A)= 0.11000196D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.9473937D-05 conv= 1.00D-05.
RLE energy= -0.5502189653
DE(Corr)= -0.55021908 E(CORR)= -547.75609568 Delta=-6.44D-07
NORM(A)= 0.11000197D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.6897410D-05 conv= 1.00D-05.
RLE energy= -0.5502192695
DE(Corr)= -0.55021919 E(CORR)= -547.75609579 Delta=-1.10D-07
NORM(A)= 0.11000200D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.3072272D-06 conv= 1.00D-05.
RLE energy= -0.5502192180
DE(Corr)= -0.55021920 E(CORR)= -547.75609581 Delta=-1.57D-08
NORM(A)= 0.11000202D+01
CI/CC converged in 14 iterations to DelEn=-1.57D-08 Conv= 1.00D-07 ErrA1= 7.31D-06 Conv= 1.00D-05
Largest amplitude= 8.85D-02
Time for triples= 4001.41 seconds.
T4(CCSD)= -0.28062469D-01
T5(CCSD)= 0.27775287D-02
CCSD(T)= -0.54778138075D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4603.7
(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) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1)
(B2) (A1) (B1) (B2) (A2) (A1)
Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1)
(B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2)
(A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1)
(A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
(B2) (B1) (A1) (A2) (B2) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883
Alpha occ. eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958
Alpha occ. eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816
Alpha occ. eigenvalues -- -0.49297
Alpha virt. eigenvalues -- 0.00106 0.08128 0.08334 0.08367 0.09530
Alpha virt. eigenvalues -- 0.20208 0.21174 0.22000 0.22869 0.25779
Alpha virt. eigenvalues -- 0.26185 0.26653 0.29738 0.37699 0.39454
Alpha virt. eigenvalues -- 0.42350 0.48431 0.48751 0.59447 0.67629
Alpha virt. eigenvalues -- 0.71501 0.74338 0.82154 0.91776 0.94788
Alpha virt. eigenvalues -- 0.97798 1.00729 1.02732 1.04356 1.04415
Alpha virt. eigenvalues -- 1.07040 1.21894 1.22567 1.27506 1.29152
Alpha virt. eigenvalues -- 1.33628 1.38788 1.53030 1.55050 1.60789
Alpha virt. eigenvalues -- 1.61013 1.62495 1.74027 1.82439 1.88297
Alpha virt. eigenvalues -- 2.82241 2.96413 3.54241 3.56224 3.58677
Alpha virt. eigenvalues -- 3.59448 3.61681 3.63190 3.64379 3.69237
Alpha virt. eigenvalues -- 3.70670 3.84171
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883
1 1 S 1S 1.00128 0.00000 0.00001 -0.27485 0.00000
2 2S -0.00441 0.00000 -0.00010 1.03713 0.00000
3 3S 0.00112 0.00000 0.00013 0.03937 0.00000
4 4S -0.00060 0.00000 0.00970 -0.01671 0.00000
5 5S -0.00003 0.00000 0.00269 -0.00192 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.00007 0.00000 0.00000 0.99647
8 6PZ -0.00007 0.00000 0.00012 -0.00918 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00123 0.00000 0.00000 0.01014
11 7PZ -0.00012 0.00000 -0.00132 -0.00366 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00659 0.00000 0.00000 -0.00133
14 8PZ 0.00004 0.00000 -0.00376 0.00239 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00031 0.00000 0.00000 -0.00016
17 9PZ 0.00000 0.00000 -0.00014 -0.00002 0.00000
18 10D 0 -0.00004 0.00000 -0.00006 -0.00066 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.00030 0.00000 0.00000 -0.00116
21 10D+2 -0.00011 0.00000 -0.00055 -0.00179 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00001 0.00000 -0.00002 0.00053 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.00243 0.00000 0.00000 0.00066
26 11D+2 0.00007 0.00000 -0.00147 0.00171 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00001 0.70518 0.70520 -0.00019 -0.00064
29 2S 0.00005 0.01167 0.01179 0.00079 0.00068
30 3S -0.00013 -0.00696 -0.00699 -0.00074 0.00085
31 4S 0.00009 -0.00310 -0.00271 0.00319 0.00077
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00002 -0.00108 -0.00110 -0.00027 -0.00105
34 5PZ -0.00001 0.00056 0.00057 0.00017 0.00076
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00015 0.00236 0.00316 0.00200 -0.00027
37 6PZ -0.00010 -0.00139 -0.00156 -0.00128 0.00027
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY -0.00005 0.00085 0.00054 -0.00122 -0.00015
40 7PZ 0.00005 -0.00037 -0.00028 0.00112 0.00002
41 8D 0 0.00000 0.00003 0.00008 -0.00007 0.00001
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00002 -0.00006 -0.00004 -0.00014 -0.00058
44 8D+2 0.00002 -0.00009 -0.00011 -0.00010 -0.00039
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00014 0.00012 0.00019 0.00008
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00011 0.00055 0.00062 0.00175 -0.00005
49 9D+2 0.00007 0.00026 0.00072 0.00123 0.00006
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 O 1S 0.00001 -0.70518 0.70520 -0.00019 0.00064
52 2S 0.00005 -0.01167 0.01179 0.00079 -0.00068
53 3S -0.00013 0.00696 -0.00699 -0.00074 -0.00085
54 4S 0.00009 0.00310 -0.00271 0.00319 -0.00077
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00002 -0.00108 0.00110 0.00027 -0.00105
57 5PZ -0.00001 -0.00056 0.00057 0.00017 -0.00076
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.00015 0.00236 -0.00316 -0.00200 -0.00027
60 6PZ -0.00010 0.00139 -0.00156 -0.00128 -0.00027
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00005 0.00085 -0.00054 0.00122 -0.00015
63 7PZ 0.00005 0.00037 -0.00028 0.00112 -0.00002
64 8D 0 0.00000 -0.00003 0.00008 -0.00007 -0.00001
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.00002 -0.00006 0.00004 0.00014 -0.00058
67 8D+2 0.00002 0.00009 -0.00011 -0.00010 0.00039
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 -0.00014 0.00012 0.00019 -0.00008
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 -0.00011 0.00055 -0.00062 -0.00175 -0.00005
72 9D+2 0.00007 -0.00026 0.00072 0.00123 -0.00006
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(B1)--O (A1)--O (A1)--O (B2)--O (A1)--O
Eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958
1 1 S 1S 0.00000 -0.00283 0.04614 0.00000 0.05991
2 2S 0.00000 0.01029 -0.15645 0.00000 -0.20358
3 3S 0.00000 -0.00195 0.30346 0.00000 0.42969
4 4S 0.00000 0.00525 0.00658 0.00000 0.35230
5 5S 0.00000 0.00159 -0.06820 0.00000 0.01205
6 6PX 0.99656 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.12308 0.00000
8 6PZ 0.00000 0.99700 0.05931 0.00000 -0.03443
9 7PX 0.01046 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.24088 0.00000
11 7PZ 0.00000 0.00834 -0.10296 0.00000 0.07537
12 8PX -0.00072 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.01968 0.00000
14 8PZ 0.00000 -0.00124 0.05314 0.00000 0.05964
15 9PX -0.00004 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.00779 0.00000
17 9PZ 0.00000 -0.00040 0.00971 0.00000 -0.00062
18 10D 0 0.00000 -0.00085 -0.00912 0.00000 -0.00072
19 10D+1 -0.00060 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.08792 0.00000
21 10D+2 0.00000 -0.00048 -0.04479 0.00000 0.00035
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00037 -0.00158 0.00000 0.00852
24 11D+1 0.00035 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.03365 0.00000
26 11D+2 0.00000 -0.00041 0.03068 0.00000 0.01449
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00039 -0.12878 -0.14848 0.09358
29 2S 0.00000 -0.00017 0.25989 0.31024 -0.20900
30 3S 0.00000 -0.00166 0.31019 0.34402 -0.29358
31 4S 0.00000 -0.00193 0.06022 0.03156 -0.04337
32 5PX 0.00023 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00078 -0.08892 -0.06637 -0.16978
34 5PZ 0.00000 -0.00015 0.04707 0.04978 0.12877
35 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00117 -0.06726 -0.03056 -0.07754
37 6PZ 0.00000 -0.00067 0.03081 0.02511 0.06292
38 7PX 0.00017 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00047 -0.00383 -0.00204 0.00307
40 7PZ 0.00000 -0.00016 -0.00037 -0.00321 -0.00342
41 8D 0 0.00000 0.00018 -0.00276 0.00010 -0.00072
42 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00026 -0.01051 -0.00852 -0.00912
44 8D+2 0.00000 0.00035 -0.01024 -0.00605 -0.00617
45 8D-2 -0.00016 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 -0.00006 -0.00494 0.00306 -0.00044
47 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00028 -0.00434 -0.00054 -0.00431
49 9D+2 0.00000 0.00018 -0.00733 0.00362 -0.00013
50 9D-2 0.00012 0.00000 0.00000 0.00000 0.00000
51 3 O 1S 0.00000 0.00039 -0.12878 0.14848 0.09358
52 2S 0.00000 -0.00017 0.25989 -0.31024 -0.20900
53 3S 0.00000 -0.00166 0.31019 -0.34402 -0.29358
54 4S 0.00000 -0.00193 0.06022 -0.03156 -0.04337
55 5PX 0.00023 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00078 0.08892 -0.06637 0.16978
57 5PZ 0.00000 -0.00015 0.04707 -0.04978 0.12877
58 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 -0.00117 0.06726 -0.03056 0.07754
60 6PZ 0.00000 -0.00067 0.03081 -0.02511 0.06292
61 7PX 0.00017 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 -0.00047 0.00383 -0.00204 -0.00307
63 7PZ 0.00000 -0.00016 -0.00037 0.00321 -0.00342
64 8D 0 0.00000 0.00018 -0.00276 -0.00010 -0.00072
65 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 -0.00026 0.01051 -0.00852 0.00912
67 8D+2 0.00000 0.00035 -0.01024 0.00605 -0.00617
68 8D-2 0.00016 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 -0.00006 -0.00494 -0.00306 -0.00044
70 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 -0.00028 0.00434 -0.00054 0.00431
72 9D+2 0.00000 0.00018 -0.00733 -0.00362 -0.00013
73 9D-2 -0.00012 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(B2)--O (A1)--O (B1)--O (B2)--O (A2)--O
Eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816
1 1 S 1S 0.00000 0.00738 0.00000 0.00000 0.00000
2 2S 0.00000 -0.03316 0.00000 0.00000 0.00000
3 3S 0.00000 0.04180 0.00000 0.00000 0.00000
4 4S 0.00000 0.17381 0.00000 0.00000 0.00000
5 5S 0.00000 0.01401 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.17168 0.00000 0.00000
7 6PY -0.15983 0.00000 0.00000 0.01268 0.00000
8 6PZ 0.00000 -0.16578 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.38813 0.00000 0.00000
10 7PY 0.38120 0.00000 0.00000 -0.04689 0.00000
11 7PZ 0.00000 0.37911 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.18340 0.00000 0.00000
13 8PY 0.09243 0.00000 0.00000 -0.05070 0.00000
14 8PZ 0.00000 0.13319 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.00446 0.00000 0.00000
16 9PY 0.00538 0.00000 0.00000 -0.00158 0.00000
17 9PZ 0.00000 -0.00853 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.06098 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.05319 0.00000 0.00000
20 10D-1 -0.07750 0.00000 0.00000 0.12095 0.00000
21 10D+2 0.00000 -0.01422 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.13397
23 11D 0 0.00000 0.01920 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.01010 0.00000 0.00000
25 11D-1 0.01760 0.00000 0.00000 0.00031 0.00000
26 11D+2 0.00000 -0.00132 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01104
28 2 O 1S 0.05799 -0.02163 0.00000 -0.00398 0.00000
29 2S -0.13087 0.05253 0.00000 0.00790 0.00000
30 3S -0.22124 0.06266 0.00000 0.04428 0.00000
31 4S -0.07460 0.00980 0.00000 0.06455 0.00000
32 5PX 0.00000 0.00000 0.31522 0.00000 0.41989
33 5PY -0.25163 0.27735 0.00000 0.33160 0.00000
34 5PZ 0.27511 0.19402 0.00000 0.30548 0.00000
35 6PX 0.00000 0.00000 0.23109 0.00000 0.32856
36 6PY -0.11899 0.19180 0.00000 0.21871 0.00000
37 6PZ 0.15959 0.13364 0.00000 0.25507 0.00000
38 7PX 0.00000 0.00000 0.01767 0.00000 0.05780
39 7PY 0.00233 0.01279 0.00000 0.00853 0.00000
40 7PZ 0.00005 0.01509 0.00000 0.04837 0.00000
41 8D 0 0.00225 0.01244 0.00000 0.01142 0.00000
42 8D+1 0.00000 0.00000 0.00880 0.00000 0.00848
43 8D-1 -0.01441 -0.00184 0.00000 -0.00355 0.00000
44 8D+2 -0.00713 0.01212 0.00000 0.00830 0.00000
45 8D-2 0.00000 0.00000 -0.01599 0.00000 -0.01349
46 9D 0 0.01015 0.01629 0.00000 0.02857 0.00000
47 9D+1 0.00000 0.00000 0.01824 0.00000 0.01763
48 9D-1 -0.00517 -0.00487 0.00000 -0.01850 0.00000
49 9D+2 0.00610 0.01326 0.00000 0.01425 0.00000
50 9D-2 0.00000 0.00000 -0.02975 0.00000 -0.03004
51 3 O 1S -0.05799 -0.02163 0.00000 0.00398 0.00000
52 2S 0.13087 0.05253 0.00000 -0.00790 0.00000
53 3S 0.22124 0.06266 0.00000 -0.04428 0.00000
54 4S 0.07460 0.00980 0.00000 -0.06455 0.00000
55 5PX 0.00000 0.00000 0.31522 0.00000 -0.41989
56 5PY -0.25163 -0.27735 0.00000 0.33160 0.00000
57 5PZ -0.27511 0.19402 0.00000 -0.30548 0.00000
58 6PX 0.00000 0.00000 0.23109 0.00000 -0.32856
59 6PY -0.11899 -0.19180 0.00000 0.21871 0.00000
60 6PZ -0.15959 0.13364 0.00000 -0.25507 0.00000
61 7PX 0.00000 0.00000 0.01767 0.00000 -0.05780
62 7PY 0.00233 -0.01279 0.00000 0.00853 0.00000
63 7PZ -0.00005 0.01509 0.00000 -0.04837 0.00000
64 8D 0 -0.00225 0.01244 0.00000 -0.01142 0.00000
65 8D+1 0.00000 0.00000 0.00880 0.00000 -0.00848
66 8D-1 -0.01441 0.00184 0.00000 -0.00355 0.00000
67 8D+2 0.00713 0.01212 0.00000 -0.00830 0.00000
68 8D-2 0.00000 0.00000 0.01599 0.00000 -0.01349
69 9D 0 -0.01015 0.01629 0.00000 -0.02857 0.00000
70 9D+1 0.00000 0.00000 0.01824 0.00000 -0.01763
71 9D-1 -0.00517 0.00487 0.00000 -0.01850 0.00000
72 9D+2 -0.00610 0.01326 0.00000 -0.01425 0.00000
73 9D-2 0.00000 0.00000 0.02975 0.00000 -0.03004
16 17 18 19 20
(A1)--O (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- -0.49297 0.00106 0.08128 0.08334 0.08367
1 1 S 1S -0.02234 0.00000 0.00707 -0.01354 0.00000
2 2S 0.08946 0.00000 -0.05159 0.01280 0.00000
3 3S -0.14563 0.00000 0.01336 -0.15424 0.00000
4 4S -0.34563 0.00000 0.62482 0.50924 0.00000
5 5S -0.07814 0.00000 2.17070 4.03118 0.00000
6 6PX 0.00000 -0.18085 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02551
8 6PZ 0.13701 0.00000 0.00824 0.05573 0.00000
9 7PX 0.00000 0.43797 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.06922
11 7PZ -0.33982 0.00000 -0.03200 -0.13869 0.00000
12 8PX 0.00000 0.60707 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.75435
14 8PZ -0.19052 0.00000 -0.29718 -0.75575 0.00000
15 9PX 0.00000 0.53332 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 2.11489
17 9PZ -0.02152 0.00000 -1.90504 -0.00296 0.00000
18 10D 0 -0.09154 0.00000 -0.04115 -0.00138 0.00000
19 10D+1 0.00000 0.06999 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01676
21 10D+2 -0.13569 0.00000 0.03191 -0.01132 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.02300 0.00000 0.03450 -0.07235 0.00000
24 11D+1 0.00000 0.04998 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.19180
26 11D+2 -0.01396 0.00000 -0.02562 -0.13339 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00376 0.00000 0.01998 0.01793 0.02086
29 2S 0.00703 0.00000 -0.04811 -0.02486 -0.03961
30 3S 0.00550 0.00000 -0.10566 -0.18290 -0.20745
31 4S -0.02013 0.00000 -1.44779 -1.89347 -1.82242
32 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000
33 5PY -0.06754 0.00000 0.05301 -0.01856 -0.03669
34 5PZ 0.36803 0.00000 0.02836 0.04780 -0.05537
35 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000
36 6PY -0.03169 0.00000 0.14135 0.12525 0.10078
37 6PZ 0.25838 0.00000 -0.02607 -0.01979 -0.12174
38 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000
39 7PY 0.01345 0.00000 0.37285 0.55574 0.14228
40 7PZ 0.04073 0.00000 0.23470 -0.40775 -0.36073
41 8D 0 0.00302 0.00000 -0.00137 -0.00210 -0.00027
42 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000
43 8D-1 -0.01008 0.00000 0.00072 0.00039 0.00038
44 8D+2 -0.00394 0.00000 0.00115 -0.00151 0.00129
45 8D-2 0.00000 -0.00185 0.00000 0.00000 0.00000
46 9D 0 0.00282 0.00000 0.01176 0.00630 0.00041
47 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000
48 9D-1 -0.00313 0.00000 0.00682 0.03059 0.02142
49 9D+2 0.00117 0.00000 0.02710 0.03591 0.00350
50 9D-2 0.00000 0.01649 0.00000 0.00000 0.00000
51 3 O 1S -0.00376 0.00000 0.01998 0.01793 -0.02086
52 2S 0.00703 0.00000 -0.04811 -0.02486 0.03961
53 3S 0.00550 0.00000 -0.10566 -0.18290 0.20745
54 4S -0.02013 0.00000 -1.44779 -1.89347 1.82242
55 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000
56 5PY 0.06754 0.00000 -0.05301 0.01856 -0.03669
57 5PZ 0.36803 0.00000 0.02836 0.04780 0.05537
58 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000
59 6PY 0.03169 0.00000 -0.14135 -0.12525 0.10078
60 6PZ 0.25838 0.00000 -0.02607 -0.01979 0.12174
61 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000
62 7PY -0.01345 0.00000 -0.37285 -0.55574 0.14228
63 7PZ 0.04073 0.00000 0.23470 -0.40775 0.36073
64 8D 0 0.00302 0.00000 -0.00137 -0.00210 0.00027
65 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000
66 8D-1 0.01008 0.00000 -0.00072 -0.00039 0.00038
67 8D+2 -0.00394 0.00000 0.00115 -0.00151 -0.00129
68 8D-2 0.00000 0.00185 0.00000 0.00000 0.00000
69 9D 0 0.00282 0.00000 0.01176 0.00630 -0.00041
70 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000
71 9D-1 0.00313 0.00000 -0.00682 -0.03059 0.02142
72 9D+2 0.00117 0.00000 0.02710 0.03591 -0.00350
73 9D-2 0.00000 -0.01649 0.00000 0.00000 0.00000
21 22 23 24 25
(B1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.09530 0.20208 0.21174 0.22000 0.22869
1 1 S 1S 0.00000 0.00000 -0.01113 0.01162 0.00000
2 2S 0.00000 0.00000 -0.00562 -0.08337 0.00000
3 3S 0.00000 0.00000 -0.15228 0.02628 0.00000
4 4S 0.00000 0.00000 0.93906 1.44915 0.00000
5 5S 0.00000 0.00000 2.00218 -0.05184 0.00000
6 6PX 0.09686 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.00291 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.07788 0.00753 0.00000
9 7PX -0.22747 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.02018 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.16036 -0.04103 0.00000
12 8PX -0.45507 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -1.07734 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.35613 -0.35473 0.00000
15 9PX 1.57253 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.25064 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.12743 0.06344 0.00000
18 10D 0 0.00000 0.00000 0.00944 0.02627 0.00000
19 10D+1 0.01564 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.13158 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.18160 -0.05115 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01129
23 11D 0 0.00000 0.00000 -0.03259 0.27593 0.00000
24 11D+1 -0.06266 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.21146 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.47392 0.09840 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26465
28 2 O 1S 0.00000 -0.00620 -0.02559 0.01244 0.00000
29 2S 0.00000 -0.02035 0.06714 -0.00541 0.00000
30 3S 0.00000 0.20425 0.10079 -0.12430 0.00000
31 4S 0.00000 1.97423 -1.46984 -0.11631 0.00000
32 5PX 0.05084 0.00000 0.00000 0.00000 -0.10610
33 5PY 0.00000 0.03156 -0.13765 -0.04504 0.00000
34 5PZ 0.00000 -0.10534 0.06293 -0.04482 0.00000
35 6PX 0.09078 0.00000 0.00000 0.00000 -0.18956
36 6PY 0.00000 -0.13447 -0.03312 0.00707 0.00000
37 6PZ 0.00000 -0.04699 -0.03605 -0.02828 0.00000
38 7PX -0.32469 0.00000 0.00000 0.00000 1.20067
39 7PY 0.00000 -1.58188 0.23410 1.06132 0.00000
40 7PZ 0.00000 0.94973 -0.97790 -0.10847 0.00000
41 8D 0 0.00000 -0.00040 0.01386 -0.00973 0.00000
42 8D+1 -0.00275 0.00000 0.00000 0.00000 -0.00918
43 8D-1 0.00000 0.01086 -0.01238 -0.00578 0.00000
44 8D+2 0.00000 0.00586 -0.00319 -0.01474 0.00000
45 8D-2 0.00404 0.00000 0.00000 0.00000 0.01367
46 9D 0 0.00000 -0.00571 -0.03051 0.04939 0.00000
47 9D+1 0.00277 0.00000 0.00000 0.00000 0.03483
48 9D-1 0.00000 -0.06095 0.06841 0.02564 0.00000
49 9D+2 0.00000 -0.04660 0.01183 0.05701 0.00000
50 9D-2 0.00369 0.00000 0.00000 0.00000 -0.02810
51 3 O 1S 0.00000 0.00620 -0.02559 0.01244 0.00000
52 2S 0.00000 0.02035 0.06714 -0.00541 0.00000
53 3S 0.00000 -0.20425 0.10079 -0.12430 0.00000
54 4S 0.00000 -1.97423 -1.46984 -0.11631 0.00000
55 5PX 0.05084 0.00000 0.00000 0.00000 0.10610
56 5PY 0.00000 0.03156 0.13765 0.04504 0.00000
57 5PZ 0.00000 0.10534 0.06293 -0.04482 0.00000
58 6PX 0.09078 0.00000 0.00000 0.00000 0.18956
59 6PY 0.00000 -0.13447 0.03312 -0.00707 0.00000
60 6PZ 0.00000 0.04699 -0.03605 -0.02828 0.00000
61 7PX -0.32469 0.00000 0.00000 0.00000 -1.20067
62 7PY 0.00000 -1.58188 -0.23410 -1.06132 0.00000
63 7PZ 0.00000 -0.94973 -0.97790 -0.10847 0.00000
64 8D 0 0.00000 0.00040 0.01386 -0.00973 0.00000
65 8D+1 -0.00275 0.00000 0.00000 0.00000 0.00918
66 8D-1 0.00000 0.01086 0.01238 0.00578 0.00000
67 8D+2 0.00000 -0.00586 -0.00319 -0.01474 0.00000
68 8D-2 -0.00404 0.00000 0.00000 0.00000 0.01367
69 9D 0 0.00000 0.00571 -0.03051 0.04939 0.00000
70 9D+1 0.00277 0.00000 0.00000 0.00000 -0.03483
71 9D-1 0.00000 -0.06095 -0.06841 -0.02564 0.00000
72 9D+2 0.00000 0.04660 0.01183 0.05701 0.00000
73 9D-2 -0.00369 0.00000 0.00000 0.00000 -0.02810
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.25779 0.26185 0.26653 0.29738 0.37699
1 1 S 1S 0.00000 0.00000 -0.02173 0.00000 0.01369
2 2S 0.00000 0.00000 0.09819 0.00000 -0.12967
3 3S 0.00000 0.00000 -0.13320 0.00000 -0.00707
4 4S 0.00000 0.00000 -0.73320 0.00000 3.02913
5 5S 0.00000 0.00000 2.18916 0.00000 5.21479
6 6PX 0.00908 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.11307 0.00000 0.03516 0.00000
8 6PZ 0.00000 0.00000 -0.06307 0.00000 0.01128
9 7PX -0.04402 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.26589 0.00000 -0.08902 0.00000
11 7PZ 0.00000 0.00000 0.16520 0.00000 -0.07814
12 8PX 0.36804 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.21478 0.00000 -0.10283 0.00000
14 8PZ 0.00000 0.00000 -0.09168 0.00000 -1.18199
15 9PX 1.61951 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.85915 0.00000 2.29098 0.00000
17 9PZ 0.00000 0.00000 -1.89012 0.00000 -0.79020
18 10D 0 0.00000 0.00000 0.03821 0.00000 -0.05326
19 10D+1 -0.00022 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.20706 0.00000 -0.04642 0.00000
21 10D+2 0.00000 0.00000 -0.12054 0.00000 -0.03901
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.40566 0.00000 -0.29757
24 11D+1 -0.11081 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.77391 0.00000 -0.08808 0.00000
26 11D+2 0.00000 0.00000 -0.17422 0.00000 0.00773
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.04056 -0.03531 -0.01841 -0.03331
29 2S 0.00000 -0.11024 0.07343 0.03807 0.08080
30 3S 0.00000 -0.08145 0.27322 0.12748 0.32727
31 4S 0.00000 2.04484 -1.43569 -0.31913 -4.48435
32 5PX 0.14832 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.06135 -0.19245 0.04465 0.05200
34 5PZ 0.00000 -0.13237 -0.05670 0.11015 -0.07077
35 6PX 0.27669 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 -0.16468 -0.11460 0.18374 0.50025
37 6PZ 0.00000 -0.04880 -0.11443 0.22824 -0.33068
38 7PX -1.50062 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 -0.55680 0.18495 -1.83731 0.96602
40 7PZ 0.00000 -0.38024 1.08059 -1.04084 -0.53248
41 8D 0 0.00000 0.01227 -0.00484 0.00797 -0.00543
42 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 -0.00402 0.00837 -0.00441 -0.01229
44 8D+2 0.00000 0.00204 -0.00463 0.01055 -0.00609
45 8D-2 -0.01338 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 -0.03672 0.04473 -0.01590 0.00503
47 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 -0.01681 -0.03085 0.00556 0.07716
49 9D+2 0.00000 -0.00938 0.03436 -0.02160 0.10041
50 9D-2 0.04414 0.00000 0.00000 0.00000 0.00000
51 3 O 1S 0.00000 -0.04056 -0.03531 0.01841 -0.03331
52 2S 0.00000 0.11024 0.07343 -0.03807 0.08080
53 3S 0.00000 0.08145 0.27322 -0.12748 0.32727
54 4S 0.00000 -2.04484 -1.43569 0.31913 -4.48435
55 5PX 0.14832 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.06135 0.19245 0.04465 -0.05200
57 5PZ 0.00000 0.13237 -0.05670 -0.11015 -0.07077
58 6PX 0.27669 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 -0.16468 0.11460 0.18374 -0.50025
60 6PZ 0.00000 0.04880 -0.11443 -0.22824 -0.33068
61 7PX -1.50062 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 -0.55680 -0.18495 -1.83731 -0.96602
63 7PZ 0.00000 0.38024 1.08059 1.04084 -0.53248
64 8D 0 0.00000 -0.01227 -0.00484 -0.00797 -0.00543
65 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 -0.00402 -0.00837 -0.00441 0.01229
67 8D+2 0.00000 -0.00204 -0.00463 -0.01055 -0.00609
68 8D-2 0.01338 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.03672 0.04473 0.01590 0.00503
70 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 -0.01681 0.03085 0.00556 -0.07716
72 9D+2 0.00000 0.00938 0.03436 0.02160 0.10041
73 9D-2 -0.04414 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(B1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.39454 0.42350 0.48431 0.48751 0.59447
1 1 S 1S 0.00000 0.00000 0.02394 0.00000 0.02844
2 2S 0.00000 0.00000 -0.12900 0.00000 -0.12356
3 3S 0.00000 0.00000 0.12815 0.00000 0.20698
4 4S 0.00000 0.00000 1.42788 0.00000 1.16259
5 5S 0.00000 0.00000 2.84823 0.00000 2.30852
6 6PX 0.06312 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.09457 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.11882 0.00000 -0.05472
9 7PX -0.19728 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.29833 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.34431 0.00000 0.25850
12 8PX -0.31824 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -2.95492 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.33435 0.00000 -1.13455
15 9PX -0.76090 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.12358 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.95629 0.00000 -0.02090
18 10D 0 0.00000 0.00000 0.16166 0.00000 -0.08552
19 10D+1 0.16207 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.04915 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.12163 0.00000 -0.02515
22 10D-2 0.00000 0.00000 0.00000 0.18127 0.00000
23 11D 0 0.00000 0.00000 0.83839 0.00000 -1.04527
24 11D+1 1.09006 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.20784 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.62805 0.00000 -1.71064
27 11D-2 0.00000 0.00000 0.00000 1.47546 0.00000
28 2 O 1S 0.00000 0.01651 0.02498 0.00000 0.03704
29 2S 0.00000 -0.05991 -0.03462 0.00000 0.01177
30 3S 0.00000 -0.00344 -0.39131 0.00000 -1.10965
31 4S 0.00000 5.17129 -2.23473 0.00000 -1.46489
32 5PX 0.10666 0.00000 0.00000 -0.15301 0.00000
33 5PY 0.00000 -0.09924 0.26381 0.00000 0.01951
34 5PZ 0.00000 0.12023 0.04166 0.00000 -0.15231
35 6PX 0.27639 0.00000 0.00000 -0.54087 0.00000
36 6PY 0.00000 -0.55097 0.62052 0.00000 0.15277
37 6PZ 0.00000 0.47282 0.05174 0.00000 -0.62489
38 7PX 0.55797 0.00000 0.00000 -0.43102 0.00000
39 7PY 0.00000 -1.44948 0.22597 0.00000 -0.11807
40 7PZ 0.00000 0.77488 0.24221 0.00000 -0.17068
41 8D 0 0.00000 -0.00401 -0.00544 0.00000 0.01361
42 8D+1 0.00347 0.00000 0.00000 0.01654 0.00000
43 8D-1 0.00000 0.00755 0.01361 0.00000 0.00142
44 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957
45 8D-2 0.01759 0.00000 0.00000 -0.01109 0.00000
46 9D 0 0.00000 -0.03168 0.00397 0.00000 -0.03031
47 9D+1 0.03817 0.00000 0.00000 -0.01750 0.00000
48 9D-1 0.00000 -0.08669 -0.00709 0.00000 0.02491
49 9D+2 0.00000 -0.02735 -0.00409 0.00000 -0.06182
50 9D-2 -0.01741 0.00000 0.00000 0.09482 0.00000
51 3 O 1S 0.00000 -0.01651 0.02498 0.00000 0.03704
52 2S 0.00000 0.05991 -0.03462 0.00000 0.01177
53 3S 0.00000 0.00344 -0.39131 0.00000 -1.10965
54 4S 0.00000 -5.17129 -2.23473 0.00000 -1.46489
55 5PX 0.10666 0.00000 0.00000 0.15301 0.00000
56 5PY 0.00000 -0.09924 -0.26381 0.00000 -0.01951
57 5PZ 0.00000 -0.12023 0.04166 0.00000 -0.15231
58 6PX 0.27639 0.00000 0.00000 0.54087 0.00000
59 6PY 0.00000 -0.55097 -0.62052 0.00000 -0.15277
60 6PZ 0.00000 -0.47282 0.05174 0.00000 -0.62489
61 7PX 0.55797 0.00000 0.00000 0.43102 0.00000
62 7PY 0.00000 -1.44948 -0.22597 0.00000 0.11807
63 7PZ 0.00000 -0.77488 0.24221 0.00000 -0.17068
64 8D 0 0.00000 0.00401 -0.00544 0.00000 0.01361
65 8D+1 0.00347 0.00000 0.00000 -0.01654 0.00000
66 8D-1 0.00000 0.00755 -0.01361 0.00000 -0.00142
67 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957
68 8D-2 -0.01759 0.00000 0.00000 -0.01109 0.00000
69 9D 0 0.00000 0.03168 0.00397 0.00000 -0.03031
70 9D+1 0.03817 0.00000 0.00000 0.01750 0.00000
71 9D-1 0.00000 -0.08669 0.00709 0.00000 -0.02491
72 9D+2 0.00000 0.02735 -0.00409 0.00000 -0.06182
73 9D-2 0.01741 0.00000 0.00000 0.09482 0.00000
36 37 38 39 40
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.67629 0.71501 0.74338 0.82154 0.91776
1 1 S 1S 0.00000 0.00000 0.00234 0.00000 -0.07943
2 2S 0.00000 0.00000 0.02161 0.00000 -0.32061
3 3S 0.00000 0.00000 0.04615 0.00000 -1.58269
4 4S 0.00000 0.00000 -1.89301 0.00000 5.73186
5 5S 0.00000 0.00000 -2.07220 0.00000 2.04873
6 6PX 0.00000 0.27414 0.00000 0.00000 0.00000
7 6PY -0.13660 0.00000 0.00000 0.21369 0.00000
8 6PZ 0.00000 0.00000 0.23282 0.00000 0.02879
9 7PX 0.00000 -1.15922 0.00000 0.00000 0.00000
10 7PY 0.31487 0.00000 0.00000 -0.73669 0.00000
11 7PZ 0.00000 0.00000 -0.89777 0.00000 -0.29531
12 8PX 0.00000 2.13263 0.00000 0.00000 0.00000
13 8PY 3.21887 0.00000 0.00000 4.62285 0.00000
14 8PZ 0.00000 0.00000 2.84580 0.00000 -0.60090
15 9PX 0.00000 -0.11428 0.00000 0.00000 0.00000
16 9PY 0.64291 0.00000 0.00000 0.24009 0.00000
17 9PZ 0.00000 0.00000 0.23980 0.00000 0.03953
18 10D 0 0.00000 0.00000 -0.04567 0.00000 -0.02028
19 10D+1 0.00000 -0.05618 0.00000 0.00000 0.00000
20 10D-1 0.21629 0.00000 0.00000 -0.32565 0.00000
21 10D+2 0.00000 0.00000 0.23297 0.00000 0.10096
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.98576 0.00000 -0.64316
24 11D+1 0.00000 -0.38505 0.00000 0.00000 0.00000
25 11D-1 -2.53035 0.00000 0.00000 -0.76182 0.00000
26 11D+2 0.00000 0.00000 -0.45176 0.00000 -0.77342
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.06192 0.00000 -0.00172 0.01915 0.01234
29 2S -0.00810 0.00000 -0.09870 0.12990 0.05380
30 3S -1.91295 0.00000 0.37303 -1.31523 -0.69727
31 4S -2.28430 0.00000 1.73627 -3.78131 -2.49697
32 5PX 0.00000 0.00711 0.00000 0.00000 0.00000
33 5PY 0.12135 0.00000 0.02633 -0.05551 0.02106
34 5PZ -0.09567 0.00000 -0.09207 0.02238 -0.04037
35 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000
36 6PY 0.64677 0.00000 -0.62171 0.55652 0.34404
37 6PZ -0.18528 0.00000 -0.26927 -0.39228 -0.43637
38 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000
39 7PY 0.41304 0.00000 -0.68381 1.31368 0.76426
40 7PZ 0.11042 0.00000 -0.19481 -0.77015 -0.85366
41 8D 0 -0.00257 0.00000 0.00925 0.00442 0.00155
42 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000
43 8D-1 0.00566 0.00000 -0.01697 0.01914 -0.00225
44 8D+2 0.01354 0.00000 0.00563 0.01767 0.00878
45 8D-2 0.00000 -0.00901 0.00000 0.00000 0.00000
46 9D 0 0.00108 0.00000 -0.24882 -0.11495 -0.01403
47 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000
48 9D-1 -0.15120 0.00000 -0.02453 0.31150 0.58497
49 9D+2 0.02446 0.00000 -0.33823 0.27299 0.17551
50 9D-2 0.00000 0.20909 0.00000 0.00000 0.00000
51 3 O 1S -0.06192 0.00000 -0.00172 -0.01915 0.01234
52 2S 0.00810 0.00000 -0.09870 -0.12990 0.05380
53 3S 1.91295 0.00000 0.37303 1.31523 -0.69727
54 4S 2.28430 0.00000 1.73627 3.78131 -2.49697
55 5PX 0.00000 0.00711 0.00000 0.00000 0.00000
56 5PY 0.12135 0.00000 -0.02633 -0.05551 -0.02106
57 5PZ 0.09567 0.00000 -0.09207 -0.02238 -0.04037
58 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000
59 6PY 0.64677 0.00000 0.62171 0.55652 -0.34404
60 6PZ 0.18528 0.00000 -0.26927 0.39228 -0.43637
61 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000
62 7PY 0.41304 0.00000 0.68381 1.31368 -0.76426
63 7PZ -0.11042 0.00000 -0.19481 0.77015 -0.85366
64 8D 0 0.00257 0.00000 0.00925 -0.00442 0.00155
65 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000
66 8D-1 0.00566 0.00000 0.01697 0.01914 0.00225
67 8D+2 -0.01354 0.00000 0.00563 -0.01767 0.00878
68 8D-2 0.00000 0.00901 0.00000 0.00000 0.00000
69 9D 0 -0.00108 0.00000 -0.24882 0.11495 -0.01403
70 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000
71 9D-1 -0.15120 0.00000 0.02453 0.31150 -0.58497
72 9D+2 -0.02446 0.00000 -0.33823 -0.27299 0.17551
73 9D-2 0.00000 -0.20909 0.00000 0.00000 0.00000
41 42 43 44 45
(A2)--V (A1)--V (B1)--V (B1)--V (A1)--V
Eigenvalues -- 0.94788 0.97798 1.00729 1.02732 1.04356
1 1 S 1S 0.00000 -0.01101 0.00000 0.00000 -0.00743
2 2S 0.00000 -0.07847 0.00000 0.00000 -0.05177
3 3S 0.00000 -0.27293 0.00000 0.00000 -0.18726
4 4S 0.00000 1.05558 0.00000 0.00000 0.27878
5 5S 0.00000 0.96714 0.00000 0.00000 -0.09203
6 6PX 0.00000 0.00000 -0.00816 -0.06785 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.07485 0.00000 0.00000 0.04318
9 7PX 0.00000 0.00000 0.05598 0.31446 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.34193 0.00000 0.00000 -0.17175
12 8PX 0.00000 0.00000 -0.53760 0.20970 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.80284 0.00000 0.00000 -0.19728
15 9PX 0.00000 0.00000 -0.45856 0.47527 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.67801 0.00000 0.00000 -0.29255
18 10D 0 0.00000 -0.72276 0.00000 0.00000 -0.46358
19 10D+1 0.00000 0.00000 -0.51645 0.90279 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.30767 0.00000 0.00000 -0.13159
22 10D-2 -0.75003 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.22700 0.00000 0.00000 0.40529
24 11D+1 0.00000 0.00000 1.12571 -0.63726 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.40848 0.00000 0.00000 0.71647
27 11D-2 1.22502 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028
29 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732
30 3S 0.00000 -0.26045 0.00000 0.00000 0.18549
31 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313
32 5PX 0.02792 0.00000 0.05225 0.05441 0.00000
33 5PY 0.00000 0.04422 0.00000 0.00000 0.08235
34 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380
35 6PX -0.11106 0.00000 0.11758 -0.00751 0.00000
36 6PY 0.00000 0.24271 0.00000 0.00000 0.05902
37 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790
38 7PX -0.58161 0.00000 0.45499 -0.42093 0.00000
39 7PY 0.00000 0.27768 0.00000 0.00000 0.20770
40 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490
41 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776
42 8D+1 -0.00140 0.00000 0.01672 0.00839 0.00000
43 8D-1 0.00000 0.00434 0.00000 0.00000 -0.00757
44 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393
45 8D-2 0.00433 0.00000 0.01205 0.00910 0.00000
46 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795
47 9D+1 -0.22718 0.00000 -0.53892 -0.44808 0.00000
48 9D-1 0.00000 -0.30275 0.00000 0.00000 0.09019
49 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573
50 9D-2 0.46688 0.00000 -0.46943 0.11644 0.00000
51 3 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028
52 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732
53 3S 0.00000 -0.26045 0.00000 0.00000 0.18549
54 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313
55 5PX -0.02792 0.00000 0.05225 0.05441 0.00000
56 5PY 0.00000 -0.04422 0.00000 0.00000 -0.08235
57 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380
58 6PX 0.11106 0.00000 0.11758 -0.00751 0.00000
59 6PY 0.00000 -0.24271 0.00000 0.00000 -0.05902
60 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790
61 7PX 0.58161 0.00000 0.45499 -0.42093 0.00000
62 7PY 0.00000 -0.27768 0.00000 0.00000 -0.20770
63 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490
64 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776
65 8D+1 0.00140 0.00000 0.01672 0.00839 0.00000
66 8D-1 0.00000 -0.00434 0.00000 0.00000 0.00757
67 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393
68 8D-2 0.00433 0.00000 -0.01205 -0.00910 0.00000
69 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795
70 9D+1 0.22718 0.00000 -0.53892 -0.44808 0.00000
71 9D-1 0.00000 0.30275 0.00000 0.00000 -0.09019
72 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573
73 9D-2 0.46688 0.00000 0.46943 -0.11644 0.00000
46 47 48 49 50
(B2)--V (A2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 1.04415 1.07040 1.21894 1.22567 1.27506
1 1 S 1S 0.00000 0.00000 -0.03956 0.00000 0.00000
2 2S 0.00000 0.00000 -0.35967 0.00000 0.00000
3 3S 0.00000 0.00000 -1.08633 0.00000 0.00000
4 4S 0.00000 0.00000 5.36909 0.00000 0.00000
5 5S 0.00000 0.00000 1.80612 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09891
7 6PY -0.03456 0.00000 0.00000 -0.06755 0.00000
8 6PZ 0.00000 0.00000 0.13744 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.49485
10 7PY 0.05003 0.00000 0.00000 0.25960 0.00000
11 7PZ 0.00000 0.00000 -0.73560 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.39674
13 8PY 0.03791 0.00000 0.00000 3.46398 0.00000
14 8PZ 0.00000 0.00000 -1.59718 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.33205
16 9PY -0.01455 0.00000 0.00000 0.98370 0.00000
17 9PZ 0.00000 0.00000 -0.26410 0.00000 0.00000
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20 10D-1 -0.34965 0.00000 0.00000 -0.48586 0.00000
21 10D+2 0.00000 0.00000 -1.00911 0.00000 0.00000
22 10D-2 0.00000 -0.15554 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.08127
25 11D-1 0.86202 0.00000 0.00000 -1.10969 0.00000
26 11D+2 0.00000 0.00000 -0.12056 0.00000 0.00000
27 11D-2 0.00000 0.71317 0.00000 0.00000 0.00000
28 2 O 1S -0.00089 0.00000 0.05744 0.05485 0.00000
29 2S 0.00722 0.00000 -0.11663 -0.08886 0.00000
30 3S 0.21000 0.00000 -1.05448 -1.44002 0.00000
31 4S 0.14372 0.00000 -2.20710 -2.31957 0.00000
32 5PX 0.00000 -0.11356 0.00000 0.00000 -0.37503
33 5PY 0.01401 0.00000 0.14845 -0.09802 0.00000
34 5PZ -0.02290 0.00000 0.06255 -0.16102 0.00000
35 6PX 0.00000 -0.07175 0.00000 0.00000 0.30249
36 6PY 0.08744 0.00000 1.02739 1.02368 0.00000
37 6PZ -0.13644 0.00000 -0.65477 -0.24374 0.00000
38 7PX 0.00000 -0.20369 0.00000 0.00000 -0.44418
39 7PY -0.18419 0.00000 0.58292 -0.09786 0.00000
40 7PZ -0.19754 0.00000 -0.18618 -0.66686 0.00000
41 8D 0 0.00883 0.00000 0.00194 -0.00905 0.00000
42 8D+1 0.00000 0.01122 0.00000 0.00000 0.00112
43 8D-1 0.00545 0.00000 0.01539 0.00354 0.00000
44 8D+2 -0.00187 0.00000 -0.00783 0.00705 0.00000
45 8D-2 0.00000 0.00374 0.00000 0.00000 -0.01965
46 9D 0 -0.65297 0.00000 0.20210 -0.09618 0.00000
47 9D+1 0.00000 -0.66218 0.00000 0.00000 -0.31784
48 9D-1 -0.30944 0.00000 -0.11256 0.42118 0.00000
49 9D+2 0.03983 0.00000 0.41706 -0.58264 0.00000
50 9D-2 0.00000 -0.37732 0.00000 0.00000 0.68749
51 3 O 1S 0.00089 0.00000 0.05744 -0.05485 0.00000
52 2S -0.00722 0.00000 -0.11663 0.08886 0.00000
53 3S -0.21000 0.00000 -1.05448 1.44002 0.00000
54 4S -0.14372 0.00000 -2.20710 2.31957 0.00000
55 5PX 0.00000 0.11356 0.00000 0.00000 -0.37503
56 5PY 0.01401 0.00000 -0.14845 -0.09802 0.00000
57 5PZ 0.02290 0.00000 0.06255 0.16102 0.00000
58 6PX 0.00000 0.07175 0.00000 0.00000 0.30249
59 6PY 0.08744 0.00000 -1.02739 1.02368 0.00000
60 6PZ 0.13644 0.00000 -0.65477 0.24374 0.00000
61 7PX 0.00000 0.20369 0.00000 0.00000 -0.44418
62 7PY -0.18419 0.00000 -0.58292 -0.09786 0.00000
63 7PZ 0.19754 0.00000 -0.18618 0.66686 0.00000
64 8D 0 -0.00883 0.00000 0.00194 0.00905 0.00000
65 8D+1 0.00000 -0.01122 0.00000 0.00000 0.00112
66 8D-1 0.00545 0.00000 -0.01539 0.00354 0.00000
67 8D+2 0.00187 0.00000 -0.00783 -0.00705 0.00000
68 8D-2 0.00000 0.00374 0.00000 0.00000 0.01965
69 9D 0 0.65297 0.00000 0.20210 0.09618 0.00000
70 9D+1 0.00000 0.66218 0.00000 0.00000 -0.31784
71 9D-1 -0.30944 0.00000 0.11256 0.42118 0.00000
72 9D+2 -0.03983 0.00000 0.41706 0.58264 0.00000
73 9D-2 0.00000 -0.37732 0.00000 0.00000 -0.68749
51 52 53 54 55
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.29152 1.33628 1.38788 1.53030 1.55050
1 1 S 1S 0.00000 0.00000 -0.03301 -0.06999 0.00000
2 2S 0.00000 0.00000 -0.28128 -0.38184 0.00000
3 3S 0.00000 0.00000 -0.87428 -1.56697 0.00000
4 4S 0.00000 0.00000 4.11128 2.82379 0.00000
5 5S 0.00000 0.00000 1.86905 2.36061 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.05701 0.00000 0.00000 0.00000 -0.14558
8 6PZ 0.00000 0.00000 -0.02557 -0.08401 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.34188 0.00000 0.00000 0.00000 0.90791
11 7PZ 0.00000 0.00000 0.08384 0.46985 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 3.66005 0.00000 0.00000 0.00000 -0.26154
14 8PZ 0.00000 0.00000 -1.28971 -1.24525 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.20666 0.00000 0.00000 0.00000 -0.44682
17 9PZ 0.00000 0.00000 -0.26098 -0.53127 0.00000
18 10D 0 0.00000 0.00000 -0.73508 0.15188 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.87953 0.00000 0.00000 0.00000 -0.27067
21 10D+2 0.00000 0.00000 -0.77968 0.63512 0.00000
22 10D-2 0.00000 0.91419 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.34195 -0.33993 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.95951 0.00000 0.00000 0.00000 0.71263
26 11D+2 0.00000 0.00000 -0.23888 -1.15333 0.00000
27 11D-2 0.00000 -0.42746 0.00000 0.00000 0.00000
28 2 O 1S 0.04376 0.00000 0.03832 -0.00318 0.02162
29 2S -0.03395 0.00000 -0.10441 -0.01988 -0.12786
30 3S -1.40749 0.00000 -0.76916 -0.45040 0.20874
31 4S -2.72778 0.00000 -2.03638 -2.01638 0.02159
32 5PX 0.00000 -0.47007 0.00000 0.00000 0.00000
33 5PY -0.03668 0.00000 -0.31843 -0.34132 0.49658
34 5PZ 0.30339 0.00000 -0.24605 0.49371 0.39475
35 6PX 0.00000 0.47449 0.00000 0.00000 0.00000
36 6PY 0.91766 0.00000 1.22401 0.38852 -0.36223
37 6PZ -0.82913 0.00000 -0.24663 -0.69323 -0.86893
38 7PX 0.00000 -0.23027 0.00000 0.00000 0.00000
39 7PY 0.79980 0.00000 0.24930 0.12610 0.40980
40 7PZ -0.01583 0.00000 -0.27818 0.06023 0.12918
41 8D 0 -0.00801 0.00000 0.02370 -0.00867 -0.01328
42 8D+1 0.00000 0.01716 0.00000 0.00000 0.00000
43 8D-1 0.01807 0.00000 -0.00276 0.02493 -0.01410
44 8D+2 0.01764 0.00000 0.01434 0.01010 -0.02863
45 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000
46 9D 0 0.45878 0.00000 -0.44376 -0.03654 -0.23457
47 9D+1 0.00000 -0.30459 0.00000 0.00000 0.00000
48 9D-1 -0.35879 0.00000 0.23032 -0.43318 0.52287
49 9D+2 -0.02492 0.00000 -0.17067 -0.27318 0.10259
50 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000
51 3 O 1S -0.04376 0.00000 0.03832 -0.00318 -0.02162
52 2S 0.03395 0.00000 -0.10441 -0.01988 0.12786
53 3S 1.40749 0.00000 -0.76916 -0.45040 -0.20874
54 4S 2.72778 0.00000 -2.03638 -2.01638 -0.02159
55 5PX 0.00000 0.47007 0.00000 0.00000 0.00000
56 5PY -0.03668 0.00000 0.31843 0.34132 0.49658
57 5PZ -0.30339 0.00000 -0.24605 0.49371 -0.39475
58 6PX 0.00000 -0.47449 0.00000 0.00000 0.00000
59 6PY 0.91766 0.00000 -1.22401 -0.38852 -0.36223
60 6PZ 0.82913 0.00000 -0.24663 -0.69323 0.86893
61 7PX 0.00000 0.23027 0.00000 0.00000 0.00000
62 7PY 0.79980 0.00000 -0.24930 -0.12610 0.40980
63 7PZ 0.01583 0.00000 -0.27818 0.06023 -0.12918
64 8D 0 0.00801 0.00000 0.02370 -0.00867 0.01328
65 8D+1 0.00000 -0.01716 0.00000 0.00000 0.00000
66 8D-1 0.01807 0.00000 0.00276 -0.02493 -0.01410
67 8D+2 -0.01764 0.00000 0.01434 0.01010 0.02863
68 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000
69 9D 0 -0.45878 0.00000 -0.44376 -0.03654 0.23457
70 9D+1 0.00000 0.30459 0.00000 0.00000 0.00000
71 9D-1 -0.35879 0.00000 -0.23032 0.43318 0.52287
72 9D+2 0.02492 0.00000 -0.17067 -0.27318 -0.10259
73 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000
56 57 58 59 60
(B1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.60789 1.61013 1.62495 1.74027 1.82439
1 1 S 1S 0.00000 0.00000 0.00000 0.08420 0.00000
2 2S 0.00000 0.00000 0.00000 0.53888 0.00000
3 3S 0.00000 0.00000 0.00000 2.06336 0.00000
4 4S 0.00000 0.00000 0.00000 0.82033 0.00000
5 5S 0.00000 0.00000 0.00000 1.73052 0.00000
6 6PX 0.08882 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.14362 0.00000 -0.17429
8 6PZ 0.00000 0.00000 0.00000 0.09488 0.00000
9 7PX -0.47195 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.80973 0.00000 1.76756
11 7PZ 0.00000 0.00000 0.00000 -0.94373 0.00000
12 8PX -1.08405 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 1.31012 0.00000 -1.18725
14 8PZ 0.00000 0.00000 0.00000 -0.12089 0.00000
15 9PX 0.25289 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.36189 0.00000 0.44856
17 9PZ 0.00000 0.00000 0.00000 -0.44493 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.02593 0.00000
19 10D+1 0.48711 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 1.16782 0.00000 -0.47151
21 10D+2 0.00000 0.00000 0.00000 -0.21177 0.00000
22 10D-2 0.00000 -0.86918 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.16546 0.00000
24 11D+1 0.44589 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.73053 0.00000 1.15703
26 11D+2 0.00000 0.00000 0.00000 0.48109 0.00000
27 11D-2 0.00000 -0.74644 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 -0.02275 0.03635 0.02807
29 2S 0.00000 0.00000 -0.00845 -0.43389 -0.48050
30 3S 0.00000 0.00000 0.03027 0.60991 1.26069
31 4S 0.00000 0.00000 -0.89515 -1.88857 -1.45051
32 5PX -0.61390 -0.54212 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 -0.37310 -0.34792 -0.40201
34 5PZ 0.00000 0.00000 0.46643 0.19476 0.09467
35 6PX 1.26095 1.24050 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 -0.12514 1.26958 1.31439
37 6PZ 0.00000 0.00000 -0.44244 -0.63443 -0.59231
38 7PX -0.13292 -0.02130 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 -0.00039 0.34977 0.22603
40 7PZ 0.00000 0.00000 0.03744 -0.06927 -0.25446
41 8D 0 0.00000 0.00000 0.01538 -0.00282 -0.00885
42 8D+1 -0.00265 -0.01108 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.02412 -0.03037 -0.05220
44 8D+2 0.00000 0.00000 0.02080 -0.03350 -0.01386
45 8D-2 0.01593 0.01598 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.37727 0.28001 0.07016
47 9D+1 0.18294 0.60375 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 -0.11962 0.79725 0.67185
49 9D+2 0.00000 0.00000 -0.51507 0.62154 0.92941
50 9D-2 -0.69943 -0.57386 0.00000 0.00000 0.00000
51 3 O 1S 0.00000 0.00000 0.02275 0.03635 -0.02807
52 2S 0.00000 0.00000 0.00845 -0.43389 0.48050
53 3S 0.00000 0.00000 -0.03027 0.60991 -1.26069
54 4S 0.00000 0.00000 0.89515 -1.88857 1.45051
55 5PX -0.61390 0.54212 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 -0.37310 0.34792 -0.40201
57 5PZ 0.00000 0.00000 -0.46643 0.19476 -0.09467
58 6PX 1.26095 -1.24050 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 -0.12514 -1.26958 1.31439
60 6PZ 0.00000 0.00000 0.44244 -0.63443 0.59231
61 7PX -0.13292 0.02130 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 -0.00039 -0.34977 0.22603
63 7PZ 0.00000 0.00000 -0.03744 -0.06927 0.25446
64 8D 0 0.00000 0.00000 -0.01538 -0.00282 0.00885
65 8D+1 -0.00265 0.01108 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.02412 0.03037 -0.05220
67 8D+2 0.00000 0.00000 -0.02080 -0.03350 0.01386
68 8D-2 -0.01593 0.01598 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.37727 0.28001 -0.07016
70 9D+1 0.18294 -0.60375 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 -0.11962 -0.79725 0.67185
72 9D+2 0.00000 0.00000 0.51507 0.62154 -0.92941
73 9D-2 0.69943 -0.57386 0.00000 0.00000 0.00000
61 62 63 64 65
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.88297 2.82241 2.96413 3.54241 3.56224
1 1 S 1S 0.02094 0.00000 0.02875 0.00000 0.00548
2 2S 0.09459 0.00000 0.02061 0.00000 0.03666
3 3S 0.45156 0.00000 0.55597 0.00000 0.13863
4 4S 0.17991 0.00000 7.89638 0.00000 0.08360
5 5S -0.27297 0.00000 2.46961 0.00000 0.01896
6 6PX 0.00000 0.00000 0.00000 0.00219 0.00000
7 6PY 0.00000 -0.16041 0.00000 0.00000 0.00000
8 6PZ -0.04570 0.00000 0.13369 0.00000 0.01338
9 7PX 0.00000 0.00000 0.00000 0.01759 0.00000
10 7PY 0.00000 1.72798 0.00000 0.00000 0.00000
11 7PZ 0.16463 0.00000 -1.34489 0.00000 -0.07648
12 8PX 0.00000 0.00000 0.00000 0.00318 0.00000
13 8PY 0.00000 4.79511 0.00000 0.00000 0.00000
14 8PZ 1.98386 0.00000 -2.66514 0.00000 0.07695
15 9PX 0.00000 0.00000 0.00000 -0.00745 0.00000
16 9PY 0.00000 0.30825 0.00000 0.00000 0.00000
17 9PZ 0.07873 0.00000 -0.19618 0.00000 0.03232
18 10D 0 -0.86303 0.00000 -0.12891 0.00000 0.05788
19 10D+1 0.00000 0.00000 0.00000 -0.01093 0.00000
20 10D-1 0.00000 -0.70718 0.00000 0.00000 0.00000
21 10D+2 -0.69828 0.00000 -0.78465 0.00000 -0.01907
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -1.40945 0.00000 -0.01844 0.00000 -0.14417
24 11D+1 0.00000 0.00000 0.00000 0.17565 0.00000
25 11D-1 0.00000 -1.45999 0.00000 0.00000 0.00000
26 11D+2 -0.78910 0.00000 -0.89197 0.00000 0.18570
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01025 0.06460 0.07355 0.00000 0.00084
29 2S -0.00456 1.62853 1.66447 0.00000 0.02930
30 3S -0.26582 -4.38606 -4.31678 0.00000 0.02757
31 4S 0.14716 -2.96928 -2.73728 0.00000 -0.07013
32 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000
33 5PY 0.37068 -0.21912 -0.27112 0.00000 -0.02794
34 5PZ 0.43190 0.14335 0.13906 0.00000 0.00279
35 6PX 0.00000 0.00000 0.00000 0.04705 0.00000
36 6PY -0.84084 2.10708 2.57504 0.00000 0.09616
37 6PZ -1.77383 -1.27902 -1.37521 0.00000 -0.03493
38 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000
39 7PY -0.10642 0.81118 0.60206 0.00000 0.02330
40 7PZ -0.20596 -0.38371 -0.32307 0.00000 -0.05547
41 8D 0 0.01938 0.01312 -0.04299 0.00000 -0.34619
42 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000
43 8D-1 -0.03320 -0.13944 -0.15811 0.00000 -0.45146
44 8D+2 0.02974 -0.13805 -0.18090 0.00000 0.60722
45 8D-2 0.00000 0.00000 0.00000 0.27189 0.00000
46 9D 0 -0.83828 0.13864 0.12165 0.00000 0.22146
47 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000
48 9D-1 0.72742 0.75140 0.79456 0.00000 0.28530
49 9D+2 -0.28109 0.51177 0.79867 0.00000 -0.27710
50 9D-2 0.00000 0.00000 0.00000 -0.14441 0.00000
51 3 O 1S 0.01025 -0.06460 0.07355 0.00000 0.00084
52 2S -0.00456 -1.62853 1.66447 0.00000 0.02930
53 3S -0.26582 4.38606 -4.31678 0.00000 0.02757
54 4S 0.14716 2.96928 -2.73728 0.00000 -0.07013
55 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000
56 5PY -0.37068 -0.21912 0.27112 0.00000 0.02794
57 5PZ 0.43190 -0.14335 0.13906 0.00000 0.00279
58 6PX 0.00000 0.00000 0.00000 0.04705 0.00000
59 6PY 0.84084 2.10708 -2.57504 0.00000 -0.09616
60 6PZ -1.77383 1.27902 -1.37521 0.00000 -0.03493
61 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000
62 7PY 0.10642 0.81118 -0.60206 0.00000 -0.02330
63 7PZ -0.20596 0.38371 -0.32307 0.00000 -0.05547
64 8D 0 0.01938 -0.01312 -0.04299 0.00000 -0.34619
65 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000
66 8D-1 0.03320 -0.13944 0.15811 0.00000 0.45146
67 8D+2 0.02974 0.13805 -0.18090 0.00000 0.60722
68 8D-2 0.00000 0.00000 0.00000 -0.27189 0.00000
69 9D 0 -0.83828 -0.13864 0.12165 0.00000 0.22146
70 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000
71 9D-1 -0.72742 0.75140 -0.79456 0.00000 -0.28530
72 9D+2 -0.28109 -0.51177 0.79867 0.00000 -0.27710
73 9D-2 0.00000 0.00000 0.00000 0.14441 0.00000
66 67 68 69 70
(A2)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 3.58677 3.59448 3.61681 3.63190 3.64379
1 1 S 1S 0.00000 0.00000 0.00000 0.00641 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05089 0.00000
3 3S 0.00000 0.00000 0.00000 0.03327 0.00000
4 4S 0.00000 0.00000 0.00000 0.68835 0.00000
5 5S 0.00000 0.00000 0.00000 0.02099 0.00000
6 6PX 0.00000 0.00000 -0.00552 0.00000 0.00000
7 6PY 0.00000 -0.00760 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.03357 0.00000
9 7PX 0.00000 0.00000 -0.10957 0.00000 0.00000
10 7PY 0.00000 0.08842 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.08830 0.00000
12 8PX 0.00000 0.00000 -0.68758 0.00000 0.00000
13 8PY 0.00000 -0.60441 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.38324 0.00000
15 9PX 0.00000 0.00000 -0.16511 0.00000 0.00000
16 9PY 0.00000 -0.06317 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.13633 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.03255 0.00000
19 10D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
20 10D-1 0.00000 -0.02433 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.15461 0.00000
22 10D-2 0.01902 0.00000 0.00000 0.00000 -0.01877
23 11D 0 0.00000 0.00000 0.00000 -0.49184 0.00000
24 11D+1 0.00000 0.00000 0.35652 0.00000 0.00000
25 11D-1 0.00000 0.55558 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.47042 0.00000
27 11D-2 0.11544 0.00000 0.00000 0.00000 0.51637
28 2 O 1S 0.00000 -0.00586 0.00000 0.00938 0.00000
29 2S 0.00000 -0.14150 0.00000 0.22416 0.00000
30 3S 0.00000 0.56772 0.00000 -0.61845 0.00000
31 4S 0.00000 0.23260 0.00000 -0.03847 0.00000
32 5PX 0.01216 0.00000 -0.04000 0.00000 0.04650
33 5PY 0.00000 0.01216 0.00000 -0.00190 0.00000
34 5PZ 0.00000 0.00556 0.00000 0.05973 0.00000
35 6PX -0.05904 0.00000 0.25361 0.00000 -0.25138
36 6PY 0.00000 -0.12592 0.00000 0.07126 0.00000
37 6PZ 0.00000 -0.01971 0.00000 -0.45502 0.00000
38 7PX 0.02637 0.00000 0.26340 0.00000 -0.21804
39 7PY 0.00000 -0.04637 0.00000 -0.14216 0.00000
40 7PZ 0.00000 -0.05160 0.00000 -0.19354 0.00000
41 8D 0 0.00000 0.76021 0.00000 0.76768 0.00000
42 8D+1 0.57266 0.00000 -0.28518 0.00000 0.62592
43 8D-1 0.00000 0.18226 0.00000 -0.10130 0.00000
44 8D+2 0.00000 -0.30763 0.00000 0.35781 0.00000
45 8D-2 0.61247 0.00000 0.81380 0.00000 -0.59334
46 9D 0 0.00000 -0.46472 0.00000 -0.56911 0.00000
47 9D+1 -0.33012 0.00000 0.22265 0.00000 -0.45194
48 9D-1 0.00000 -0.05685 0.00000 0.20088 0.00000
49 9D+2 0.00000 0.20300 0.00000 -0.19383 0.00000
50 9D-2 -0.34332 0.00000 -0.62524 0.00000 0.44131
51 3 O 1S 0.00000 0.00586 0.00000 0.00938 0.00000
52 2S 0.00000 0.14150 0.00000 0.22416 0.00000
53 3S 0.00000 -0.56772 0.00000 -0.61845 0.00000
54 4S 0.00000 -0.23260 0.00000 -0.03847 0.00000
55 5PX -0.01216 0.00000 -0.04000 0.00000 -0.04650
56 5PY 0.00000 0.01216 0.00000 0.00190 0.00000
57 5PZ 0.00000 -0.00556 0.00000 0.05973 0.00000
58 6PX 0.05904 0.00000 0.25361 0.00000 0.25138
59 6PY 0.00000 -0.12592 0.00000 -0.07126 0.00000
60 6PZ 0.00000 0.01971 0.00000 -0.45502 0.00000
61 7PX -0.02637 0.00000 0.26340 0.00000 0.21804
62 7PY 0.00000 -0.04637 0.00000 0.14216 0.00000
63 7PZ 0.00000 0.05160 0.00000 -0.19354 0.00000
64 8D 0 0.00000 -0.76021 0.00000 0.76768 0.00000
65 8D+1 -0.57266 0.00000 -0.28518 0.00000 -0.62592
66 8D-1 0.00000 0.18226 0.00000 0.10130 0.00000
67 8D+2 0.00000 0.30763 0.00000 0.35781 0.00000
68 8D-2 0.61247 0.00000 -0.81380 0.00000 -0.59334
69 9D 0 0.00000 0.46472 0.00000 -0.56911 0.00000
70 9D+1 0.33012 0.00000 0.22265 0.00000 0.45194
71 9D-1 0.00000 -0.05685 0.00000 -0.20088 0.00000
72 9D+2 0.00000 -0.20300 0.00000 -0.19383 0.00000
73 9D-2 -0.34332 0.00000 0.62524 0.00000 0.44131
71 72 73
(B2)--V (A1)--V (B2)--V
Eigenvalues -- 3.69237 3.70670 3.84171
1 1 S 1S 0.00000 0.02104 0.00000
2 2S 0.00000 -0.16446 0.00000
3 3S 0.00000 0.10536 0.00000
4 4S 0.00000 2.03579 0.00000
5 5S 0.00000 0.49864 0.00000
6 6PX 0.00000 0.00000 0.00000
7 6PY -0.05727 0.00000 -0.15426
8 6PZ 0.00000 0.08913 0.00000
9 7PX 0.00000 0.00000 0.00000
10 7PY 0.29190 0.00000 0.78431
11 7PZ 0.00000 -0.52337 0.00000
12 8PX 0.00000 0.00000 0.00000
13 8PY -0.40229 0.00000 2.15560
14 8PZ 0.00000 -0.99186 0.00000
15 9PX 0.00000 0.00000 0.00000
16 9PY -0.13769 0.00000 0.24438
17 9PZ 0.00000 -0.15709 0.00000
18 10D 0 0.00000 -0.12685 0.00000
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 -0.22210 0.00000 -0.67809
21 10D+2 0.00000 -0.53931 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.18214 0.00000
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.00171 0.00000 -0.63550
26 11D+2 0.00000 -0.15844 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 2 O 1S 0.00496 0.02950 0.03741
29 2S 0.09600 0.50527 0.49761
30 3S -0.13046 -1.47580 -1.89206
31 4S 0.06314 -0.51425 -0.89814
32 5PX 0.00000 0.00000 0.00000
33 5PY -0.04183 -0.05204 0.04021
34 5PZ -0.02990 -0.00401 0.00581
35 6PX 0.00000 0.00000 0.00000
36 6PY 0.27914 0.84986 0.77527
37 6PZ 0.03162 -0.34069 -0.49530
38 7PX 0.00000 0.00000 0.00000
39 7PY 0.12068 0.03403 0.01529
40 7PZ 0.20057 0.11912 -0.14509
41 8D 0 -0.33224 -0.13653 0.19467
42 8D+1 0.00000 0.00000 0.00000
43 8D-1 0.71138 0.71181 0.44465
44 8D+2 -0.36919 0.42947 0.73251
45 8D-2 0.00000 0.00000 0.00000
46 9D 0 0.33881 0.10450 -0.05381
47 9D+1 0.00000 0.00000 0.00000
48 9D-1 -0.39960 -0.22207 -0.00575
49 9D+2 0.42235 -0.02497 -0.34084
50 9D-2 0.00000 0.00000 0.00000
51 3 O 1S -0.00496 0.02950 -0.03741
52 2S -0.09600 0.50527 -0.49761
53 3S 0.13046 -1.47580 1.89206
54 4S -0.06314 -0.51425 0.89814
55 5PX 0.00000 0.00000 0.00000
56 5PY -0.04183 0.05204 0.04021
57 5PZ 0.02990 -0.00401 -0.00581
58 6PX 0.00000 0.00000 0.00000
59 6PY 0.27914 -0.84986 0.77527
60 6PZ -0.03162 -0.34069 0.49530
61 7PX 0.00000 0.00000 0.00000
62 7PY 0.12068 -0.03403 0.01529
63 7PZ -0.20057 0.11912 0.14509
64 8D 0 0.33224 -0.13653 -0.19467
65 8D+1 0.00000 0.00000 0.00000
66 8D-1 0.71138 -0.71181 0.44465
67 8D+2 0.36919 0.42947 -0.73251
68 8D-2 0.00000 0.00000 0.00000
69 9D 0 -0.33881 0.10450 0.05381
70 9D+1 0.00000 0.00000 0.00000
71 9D-1 -0.39960 0.22207 -0.00575
72 9D+2 -0.42235 -0.02497 0.34084
73 9D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08438
2 2S -0.31115 1.15078
3 3S 0.03361 -0.10856 0.30123
4 4S 0.03439 -0.12671 0.21031 0.27423
5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089
18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318
34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882
37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057
40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137
44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042
49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318
57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882
60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.00009 0.00051 0.00132 0.00134 0.00057
63 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
64 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00076 -0.00251 0.00572 0.00011 -0.00137
67 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00080 -0.00325 0.00285 0.00133 -0.00042
72 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.02261
7 6PY 0.00000 1.03381
8 6PZ 0.00000 0.00000 1.04505
9 7PX -0.05621 0.00000 0.00000 0.15075
10 7PY 0.00000 -0.08106 0.00000 0.00000 0.20564
11 7PZ 0.00000 0.00000 -0.10976 0.00000 0.00000
12 8PX -0.03220 0.00000 0.00000 0.07117 0.00000
13 8PY 0.00000 -0.01432 0.00000 0.00000 0.03287
14 8PZ 0.00000 0.00000 -0.04834 0.00000 0.00000
15 9PX 0.00072 0.00000 0.00000 -0.00173 0.00000
16 9PY 0.00000 -0.00008 0.00000 0.00000 0.00025
17 9PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00379 0.00000 0.00000
19 10D+1 0.00854 0.00000 0.00000 -0.02065 0.00000
20 10D-1 0.00000 0.02358 0.00000 0.00000 -0.05640
21 10D+2 0.00000 0.00000 -0.01937 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00636 0.00000 0.00000
24 11D+1 -0.00138 0.00000 0.00000 0.00393 0.00000
25 11D-1 0.00000 -0.00630 0.00000 0.00000 0.01480
26 11D+2 0.00000 0.00000 -0.00080 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00827 -0.00732 0.00000 -0.01261
29 2S 0.00000 -0.01649 0.01469 0.00000 0.02449
30 3S 0.00000 -0.00557 0.01722 0.00000 -0.00355
31 4S 0.00000 0.00962 -0.00128 0.00000 -0.02386
32 5PX -0.05389 0.00000 0.00000 0.12235 0.00000
33 5PY 0.00000 0.05154 -0.05388 0.00000 -0.12747
34 5PZ 0.00000 -0.04547 0.01646 0.00000 0.10255
35 6PX -0.03968 0.00000 0.00000 0.08969 0.00000
36 6PY 0.00000 0.02528 -0.03631 0.00000 -0.06297
37 6PZ 0.00000 -0.02510 0.01225 0.00000 0.05493
38 7PX -0.00287 0.00000 0.00000 0.00686 0.00000
39 7PY 0.00000 -0.00017 -0.00013 0.00000 -0.00001
40 7PZ 0.00000 0.00103 0.00300 0.00000 -0.00302
41 8D 0 0.00000 -0.00022 -0.00161 0.00000 0.00035
42 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000
43 8D-1 0.00000 0.00273 -0.00113 0.00000 -0.00738
44 8D+2 0.00000 0.00160 -0.00259 0.00000 -0.00457
45 8D-2 0.00258 0.00000 0.00000 -0.00621 0.00000
46 9D 0 0.00000 -0.00156 -0.00265 0.00000 0.00326
47 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000
48 9D-1 0.00000 0.00060 0.00053 0.00000 -0.00123
49 9D+2 0.00000 -0.00118 -0.00230 0.00000 0.00253
50 9D-2 0.00522 0.00000 0.00000 -0.01155 0.00000
51 3 O 1S 0.00000 -0.00827 -0.00732 0.00000 0.01261
52 2S 0.00000 0.01649 0.01469 0.00000 -0.02449
53 3S 0.00000 0.00557 0.01722 0.00000 0.00355
54 4S 0.00000 -0.00962 -0.00128 0.00000 0.02386
55 5PX -0.05389 0.00000 0.00000 0.12235 0.00000
56 5PY 0.00000 0.05154 0.05388 0.00000 -0.12747
57 5PZ 0.00000 0.04547 0.01646 0.00000 -0.10255
58 6PX -0.03968 0.00000 0.00000 0.08969 0.00000
59 6PY 0.00000 0.02528 0.03631 0.00000 -0.06297
60 6PZ 0.00000 0.02510 0.01225 0.00000 -0.05493
61 7PX -0.00287 0.00000 0.00000 0.00686 0.00000
62 7PY 0.00000 -0.00017 0.00013 0.00000 -0.00001
63 7PZ 0.00000 -0.00103 0.00300 0.00000 0.00302
64 8D 0 0.00000 0.00022 -0.00161 0.00000 -0.00035
65 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000
66 8D-1 0.00000 0.00273 0.00113 0.00000 -0.00738
67 8D+2 0.00000 -0.00160 -0.00259 0.00000 0.00457
68 8D-2 -0.00258 0.00000 0.00000 0.00621 0.00000
69 9D 0 0.00000 0.00156 -0.00265 0.00000 -0.00326
70 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000
71 9D-1 0.00000 0.00060 -0.00053 0.00000 -0.00123
72 9D+2 0.00000 0.00118 -0.00230 0.00000 -0.00253
73 9D-2 -0.00522 0.00000 0.00000 0.01155 0.00000
11 12 13 14 15
11 7PZ 0.27557
12 8PX 0.00000 0.03364
13 8PY 0.00000 0.00000 0.01155
14 8PZ 0.11424 0.00000 0.00000 0.06044
15 9PX 0.00000 -0.00082 0.00000 0.00000 0.00002
16 9PY 0.00000 0.00000 0.00073 0.00000 0.00000
17 9PZ 0.00303 0.00000 0.00000 0.00344 0.00000
18 10D 0 0.00887 0.00000 0.00000 0.00879 0.00000
19 10D+1 0.00000 -0.00975 0.00000 0.00000 0.00024
20 10D-1 0.00000 0.00000 -0.01156 0.00000 0.00000
21 10D+2 0.04536 0.00000 0.00000 0.02160 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01590 0.00000 0.00000 0.00737 0.00000
24 11D+1 0.00000 0.00185 0.00000 0.00000 -0.00005
25 11D-1 0.00000 0.00000 0.00093 0.00000 0.00000
26 11D+2 0.00217 0.00000 0.00000 0.00499 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01246 0.00000 0.01313 -0.00608 0.00000
29 2S -0.02500 0.00000 -0.01853 0.00696 0.00000
30 3S -0.03218 0.00000 -0.02951 0.00630 0.00000
31 4S 0.00107 0.00000 -0.01081 0.00578 0.00000
32 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141
33 5PY 0.12446 0.00000 -0.03877 0.03496 0.00000
34 5PZ -0.04665 0.00000 0.00896 -0.03409 0.00000
35 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103
36 6PY 0.08456 0.00000 -0.02147 0.02338 0.00000
37 6PZ -0.03557 0.00000 0.00132 -0.02603 0.00000
38 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008
39 7PY 0.00091 0.00000 -0.00017 -0.00088 0.00000
40 7PZ -0.00834 0.00000 -0.00239 -0.00597 0.00000
41 8D 0 0.00392 0.00000 -0.00037 0.00089 0.00000
42 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004
43 8D-1 0.00313 0.00000 -0.00098 0.00057 0.00000
44 8D+2 0.00652 0.00000 -0.00096 0.00145 0.00000
45 8D-2 0.00000 -0.00293 0.00000 0.00000 0.00007
46 9D 0 0.00569 0.00000 -0.00057 0.00134 0.00000
47 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008
48 9D-1 -0.00066 0.00000 0.00047 -0.00054 0.00000
49 9D+2 0.00537 0.00000 -0.00023 0.00114 0.00000
50 9D-2 0.00000 -0.00546 0.00000 0.00000 0.00013
51 3 O 1S 0.01246 0.00000 -0.01313 -0.00608 0.00000
52 2S -0.02500 0.00000 0.01853 0.00696 0.00000
53 3S -0.03218 0.00000 0.02951 0.00630 0.00000
54 4S 0.00107 0.00000 0.01081 0.00578 0.00000
55 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141
56 5PY -0.12446 0.00000 -0.03877 -0.03496 0.00000
57 5PZ -0.04665 0.00000 -0.00896 -0.03409 0.00000
58 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103
59 6PY -0.08456 0.00000 -0.02147 -0.02338 0.00000
60 6PZ -0.03557 0.00000 -0.00132 -0.02603 0.00000
61 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008
62 7PY -0.00091 0.00000 -0.00017 0.00088 0.00000
63 7PZ -0.00834 0.00000 0.00239 -0.00597 0.00000
64 8D 0 0.00392 0.00000 0.00037 0.00089 0.00000
65 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004
66 8D-1 -0.00313 0.00000 -0.00098 -0.00057 0.00000
67 8D+2 0.00652 0.00000 0.00096 0.00145 0.00000
68 8D-2 0.00000 0.00293 0.00000 0.00000 -0.00007
69 9D 0 0.00569 0.00000 0.00057 0.00134 0.00000
70 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008
71 9D-1 0.00066 0.00000 0.00047 0.00054 0.00000
72 9D+2 0.00537 0.00000 0.00023 0.00114 0.00000
73 9D-2 0.00000 0.00546 0.00000 0.00000 -0.00013
16 17 18 19 20
16 9PY 0.00009
17 9PZ 0.00000 0.00063
18 10D 0 0.00000 0.00240 0.01218
19 10D+1 0.00000 0.00000 0.00000 0.00283
20 10D-1 0.00008 0.00000 0.00000 0.00000 0.02836
21 10D+2 0.00000 0.00261 0.01370 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00031 0.00094 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00054 0.00000
25 11D-1 -0.00017 0.00000 0.00000 0.00000 -0.00429
26 11D+2 0.00000 0.00060 0.00107 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00169 -0.00114 0.00273 0.00000 0.00787
29 2S -0.00313 0.00205 -0.00607 0.00000 -0.01618
30 3S -0.00394 0.00254 -0.00694 0.00000 -0.00774
31 4S -0.00075 0.00096 0.00073 0.00000 0.01081
32 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000
33 5PY -0.00136 -0.00167 -0.00980 0.00000 0.06544
34 5PZ 0.00061 -0.00920 -0.04604 0.00000 0.01125
35 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000
36 6PY -0.00075 -0.00156 -0.00813 0.00000 0.03836
37 6PZ 0.00026 -0.00644 -0.03213 0.00000 0.01627
38 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000
39 7PY 0.00002 -0.00044 -0.00198 0.00000 0.00103
40 7PZ -0.00005 -0.00101 -0.00464 0.00000 0.00613
41 8D 0 -0.00001 -0.00020 -0.00101 0.00000 0.00120
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43 8D-1 -0.00001 0.00014 0.00114 0.00000 0.00144
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45 8D-2 0.00000 0.00000 0.00000 0.00085 0.00000
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51 52 53 54 55
51 3 O 1S 1.04584
52 2S -0.09133 0.22775
53 3S -0.14271 0.28117 0.35572
54 4S -0.02532 0.04509 0.06218 0.01677
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56 57 58 59 60
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66 67 68 69 70
66 8D-1 0.00059
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71 72 73
71 9D-1 0.00044
72 9D+2 0.00033 0.00049
73 9D-2 0.00000 0.00000 0.00179
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08438
2 2S -0.31115 1.15078
3 3S 0.03361 -0.10856 0.30123
4 4S 0.03439 -0.12671 0.21031 0.27423
5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089
18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318
34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882
37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057
40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137
44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042
49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318
57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882
60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.00009 0.00051 0.00132 0.00134 0.00057
63 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
64 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00076 -0.00251 0.00572 0.00011 -0.00137
67 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00080 -0.00325 0.00285 0.00133 -0.00042
72 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.02261
7 6PY 0.00000 1.03381
8 6PZ 0.00000 0.00000 1.04505
9 7PX -0.05621 0.00000 0.00000 0.15075
10 7PY 0.00000 -0.08106 0.00000 0.00000 0.20564
11 7PZ 0.00000 0.00000 -0.10976 0.00000 0.00000
12 8PX -0.03220 0.00000 0.00000 0.07117 0.00000
13 8PY 0.00000 -0.01432 0.00000 0.00000 0.03287
14 8PZ 0.00000 0.00000 -0.04834 0.00000 0.00000
15 9PX 0.00072 0.00000 0.00000 -0.00173 0.00000
16 9PY 0.00000 -0.00008 0.00000 0.00000 0.00025
17 9PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00379 0.00000 0.00000
19 10D+1 0.00854 0.00000 0.00000 -0.02065 0.00000
20 10D-1 0.00000 0.02358 0.00000 0.00000 -0.05640
21 10D+2 0.00000 0.00000 -0.01937 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00636 0.00000 0.00000
24 11D+1 -0.00138 0.00000 0.00000 0.00393 0.00000
25 11D-1 0.00000 -0.00630 0.00000 0.00000 0.01480
26 11D+2 0.00000 0.00000 -0.00080 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00827 -0.00732 0.00000 -0.01261
29 2S 0.00000 -0.01649 0.01469 0.00000 0.02449
30 3S 0.00000 -0.00557 0.01722 0.00000 -0.00355
31 4S 0.00000 0.00962 -0.00128 0.00000 -0.02386
32 5PX -0.05389 0.00000 0.00000 0.12235 0.00000
33 5PY 0.00000 0.05154 -0.05388 0.00000 -0.12747
34 5PZ 0.00000 -0.04547 0.01646 0.00000 0.10255
35 6PX -0.03968 0.00000 0.00000 0.08969 0.00000
36 6PY 0.00000 0.02528 -0.03631 0.00000 -0.06297
37 6PZ 0.00000 -0.02510 0.01225 0.00000 0.05493
38 7PX -0.00287 0.00000 0.00000 0.00686 0.00000
39 7PY 0.00000 -0.00017 -0.00013 0.00000 -0.00001
40 7PZ 0.00000 0.00103 0.00300 0.00000 -0.00302
41 8D 0 0.00000 -0.00022 -0.00161 0.00000 0.00035
42 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000
43 8D-1 0.00000 0.00273 -0.00113 0.00000 -0.00738
44 8D+2 0.00000 0.00160 -0.00259 0.00000 -0.00457
45 8D-2 0.00258 0.00000 0.00000 -0.00621 0.00000
46 9D 0 0.00000 -0.00156 -0.00265 0.00000 0.00326
47 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000
48 9D-1 0.00000 0.00060 0.00053 0.00000 -0.00123
49 9D+2 0.00000 -0.00118 -0.00230 0.00000 0.00253
50 9D-2 0.00522 0.00000 0.00000 -0.01155 0.00000
51 3 O 1S 0.00000 -0.00827 -0.00732 0.00000 0.01261
52 2S 0.00000 0.01649 0.01469 0.00000 -0.02449
53 3S 0.00000 0.00557 0.01722 0.00000 0.00355
54 4S 0.00000 -0.00962 -0.00128 0.00000 0.02386
55 5PX -0.05389 0.00000 0.00000 0.12235 0.00000
56 5PY 0.00000 0.05154 0.05388 0.00000 -0.12747
57 5PZ 0.00000 0.04547 0.01646 0.00000 -0.10255
58 6PX -0.03968 0.00000 0.00000 0.08969 0.00000
59 6PY 0.00000 0.02528 0.03631 0.00000 -0.06297
60 6PZ 0.00000 0.02510 0.01225 0.00000 -0.05493
61 7PX -0.00287 0.00000 0.00000 0.00686 0.00000
62 7PY 0.00000 -0.00017 0.00013 0.00000 -0.00001
63 7PZ 0.00000 -0.00103 0.00300 0.00000 0.00302
64 8D 0 0.00000 0.00022 -0.00161 0.00000 -0.00035
65 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000
66 8D-1 0.00000 0.00273 0.00113 0.00000 -0.00738
67 8D+2 0.00000 -0.00160 -0.00259 0.00000 0.00457
68 8D-2 -0.00258 0.00000 0.00000 0.00621 0.00000
69 9D 0 0.00000 0.00156 -0.00265 0.00000 -0.00326
70 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000
71 9D-1 0.00000 0.00060 -0.00053 0.00000 -0.00123
72 9D+2 0.00000 0.00118 -0.00230 0.00000 -0.00253
73 9D-2 -0.00522 0.00000 0.00000 0.01155 0.00000
11 12 13 14 15
11 7PZ 0.27557
12 8PX 0.00000 0.03364
13 8PY 0.00000 0.00000 0.01155
14 8PZ 0.11424 0.00000 0.00000 0.06044
15 9PX 0.00000 -0.00082 0.00000 0.00000 0.00002
16 9PY 0.00000 0.00000 0.00073 0.00000 0.00000
17 9PZ 0.00303 0.00000 0.00000 0.00344 0.00000
18 10D 0 0.00887 0.00000 0.00000 0.00879 0.00000
19 10D+1 0.00000 -0.00975 0.00000 0.00000 0.00024
20 10D-1 0.00000 0.00000 -0.01156 0.00000 0.00000
21 10D+2 0.04536 0.00000 0.00000 0.02160 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01590 0.00000 0.00000 0.00737 0.00000
24 11D+1 0.00000 0.00185 0.00000 0.00000 -0.00005
25 11D-1 0.00000 0.00000 0.00093 0.00000 0.00000
26 11D+2 0.00217 0.00000 0.00000 0.00499 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01246 0.00000 0.01313 -0.00608 0.00000
29 2S -0.02500 0.00000 -0.01853 0.00696 0.00000
30 3S -0.03218 0.00000 -0.02951 0.00630 0.00000
31 4S 0.00107 0.00000 -0.01081 0.00578 0.00000
32 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141
33 5PY 0.12446 0.00000 -0.03877 0.03496 0.00000
34 5PZ -0.04665 0.00000 0.00896 -0.03409 0.00000
35 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103
36 6PY 0.08456 0.00000 -0.02147 0.02338 0.00000
37 6PZ -0.03557 0.00000 0.00132 -0.02603 0.00000
38 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008
39 7PY 0.00091 0.00000 -0.00017 -0.00088 0.00000
40 7PZ -0.00834 0.00000 -0.00239 -0.00597 0.00000
41 8D 0 0.00392 0.00000 -0.00037 0.00089 0.00000
42 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004
43 8D-1 0.00313 0.00000 -0.00098 0.00057 0.00000
44 8D+2 0.00652 0.00000 -0.00096 0.00145 0.00000
45 8D-2 0.00000 -0.00293 0.00000 0.00000 0.00007
46 9D 0 0.00569 0.00000 -0.00057 0.00134 0.00000
47 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008
48 9D-1 -0.00066 0.00000 0.00047 -0.00054 0.00000
49 9D+2 0.00537 0.00000 -0.00023 0.00114 0.00000
50 9D-2 0.00000 -0.00546 0.00000 0.00000 0.00013
51 3 O 1S 0.01246 0.00000 -0.01313 -0.00608 0.00000
52 2S -0.02500 0.00000 0.01853 0.00696 0.00000
53 3S -0.03218 0.00000 0.02951 0.00630 0.00000
54 4S 0.00107 0.00000 0.01081 0.00578 0.00000
55 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141
56 5PY -0.12446 0.00000 -0.03877 -0.03496 0.00000
57 5PZ -0.04665 0.00000 -0.00896 -0.03409 0.00000
58 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103
59 6PY -0.08456 0.00000 -0.02147 -0.02338 0.00000
60 6PZ -0.03557 0.00000 -0.00132 -0.02603 0.00000
61 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008
62 7PY -0.00091 0.00000 -0.00017 0.00088 0.00000
63 7PZ -0.00834 0.00000 0.00239 -0.00597 0.00000
64 8D 0 0.00392 0.00000 0.00037 0.00089 0.00000
65 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004
66 8D-1 -0.00313 0.00000 -0.00098 -0.00057 0.00000
67 8D+2 0.00652 0.00000 0.00096 0.00145 0.00000
68 8D-2 0.00000 0.00293 0.00000 0.00000 -0.00007
69 9D 0 0.00569 0.00000 0.00057 0.00134 0.00000
70 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008
71 9D-1 0.00066 0.00000 0.00047 0.00054 0.00000
72 9D+2 0.00537 0.00000 0.00023 0.00114 0.00000
73 9D-2 0.00000 0.00546 0.00000 0.00000 -0.00013
16 17 18 19 20
16 9PY 0.00009
17 9PZ 0.00000 0.00063
18 10D 0 0.00000 0.00240 0.01218
19 10D+1 0.00000 0.00000 0.00000 0.00283
20 10D-1 0.00008 0.00000 0.00000 0.00000 0.02836
21 10D+2 0.00000 0.00261 0.01370 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00031 0.00094 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00054 0.00000
25 11D-1 -0.00017 0.00000 0.00000 0.00000 -0.00429
26 11D+2 0.00000 0.00060 0.00107 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00169 -0.00114 0.00273 0.00000 0.00787
29 2S -0.00313 0.00205 -0.00607 0.00000 -0.01618
30 3S -0.00394 0.00254 -0.00694 0.00000 -0.00774
31 4S -0.00075 0.00096 0.00073 0.00000 0.01081
32 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000
33 5PY -0.00136 -0.00167 -0.00980 0.00000 0.06544
34 5PZ 0.00061 -0.00920 -0.04604 0.00000 0.01125
35 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000
36 6PY -0.00075 -0.00156 -0.00813 0.00000 0.03836
37 6PZ 0.00026 -0.00644 -0.03213 0.00000 0.01627
38 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000
39 7PY 0.00002 -0.00044 -0.00198 0.00000 0.00103
40 7PZ -0.00005 -0.00101 -0.00464 0.00000 0.00613
41 8D 0 -0.00001 -0.00020 -0.00101 0.00000 0.00120
42 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000
43 8D-1 -0.00001 0.00014 0.00114 0.00000 0.00144
44 8D+2 0.00000 -0.00011 -0.00028 0.00000 0.00209
45 8D-2 0.00000 0.00000 0.00000 0.00085 0.00000
46 9D 0 -0.00001 -0.00025 -0.00121 0.00000 0.00240
47 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000
48 9D-1 0.00001 0.00007 0.00063 0.00000 -0.00179
49 9D+2 -0.00002 -0.00021 -0.00085 0.00000 0.00093
50 9D-2 0.00000 0.00000 0.00000 0.00158 0.00000
51 3 O 1S -0.00169 -0.00114 0.00273 0.00000 -0.00787
52 2S 0.00313 0.00205 -0.00607 0.00000 0.01618
53 3S 0.00394 0.00254 -0.00694 0.00000 0.00774
54 4S 0.00075 0.00096 0.00073 0.00000 -0.01081
55 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000
56 5PY -0.00136 0.00167 0.00980 0.00000 0.06544
57 5PZ -0.00061 -0.00920 -0.04604 0.00000 -0.01125
58 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000
59 6PY -0.00075 0.00156 0.00813 0.00000 0.03836
60 6PZ -0.00026 -0.00644 -0.03213 0.00000 -0.01627
61 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000
62 7PY 0.00002 0.00044 0.00198 0.00000 0.00103
63 7PZ 0.00005 -0.00101 -0.00464 0.00000 -0.00613
64 8D 0 0.00001 -0.00020 -0.00101 0.00000 -0.00120
65 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000
66 8D-1 -0.00001 -0.00014 -0.00114 0.00000 0.00144
67 8D+2 0.00000 -0.00011 -0.00028 0.00000 -0.00209
68 8D-2 0.00000 0.00000 0.00000 -0.00085 0.00000
69 9D 0 0.00001 -0.00025 -0.00121 0.00000 -0.00240
70 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000
71 9D-1 0.00001 -0.00007 -0.00063 0.00000 -0.00179
72 9D+2 0.00002 -0.00021 -0.00085 0.00000 -0.00093
73 9D-2 0.00000 0.00000 0.00000 -0.00158 0.00000
21 22 23 24 25
21 10D+2 0.02062
22 10D-2 0.00000 0.01795
23 11D 0 0.00292 0.00000 0.00097
24 11D+1 0.00000 0.00000 0.00000 0.00010
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00145
26 11D+2 0.00054 0.00000 0.00037 0.00000 0.00000
27 11D-2 0.00000 0.00148 0.00000 0.00000 0.00000
28 2 O 1S 0.00623 0.00000 0.00066 0.00000 -0.00569
29 2S -0.01342 0.00000 -0.00134 0.00000 0.00811
30 3S -0.01563 0.00000 -0.00191 0.00000 0.00771
31 4S -0.00012 0.00000 0.00019 0.00000 -0.00022
32 5PX 0.00000 0.05625 0.00000 0.00319 0.00000
33 5PY 0.00914 0.00000 0.00557 0.00000 -0.00656
34 5PZ -0.05476 0.00000 -0.00372 0.00000 0.00661
35 6PX 0.00000 0.04402 0.00000 0.00233 0.00000
36 6PY 0.00455 0.00000 0.00386 0.00000 -0.00306
37 6PZ -0.03831 0.00000 -0.00289 0.00000 0.00374
38 7PX 0.00000 0.00774 0.00000 0.00018 0.00000
39 7PY -0.00183 0.00000 -0.00003 0.00000 -0.00003
40 7PZ -0.00573 0.00000 -0.00068 0.00000 -0.00009
41 8D 0 -0.00046 0.00000 0.00017 0.00000 0.00005
42 8D+1 0.00000 0.00114 0.00000 0.00009 0.00000
43 8D-1 0.00186 0.00000 0.00014 0.00000 -0.00054
44 8D+2 0.00082 0.00000 0.00029 0.00000 -0.00033
45 8D-2 0.00000 -0.00181 0.00000 -0.00016 0.00000
46 9D 0 -0.00039 0.00000 0.00025 0.00000 0.00029
47 9D+1 0.00000 0.00236 0.00000 0.00018 0.00000
48 9D-1 0.00068 0.00000 -0.00005 0.00000 -0.00012
49 9D+2 -0.00002 0.00000 0.00024 0.00000 0.00023
50 9D-2 0.00000 -0.00403 0.00000 -0.00030 0.00000
51 3 O 1S 0.00623 0.00000 0.00066 0.00000 0.00569
52 2S -0.01342 0.00000 -0.00134 0.00000 -0.00811
53 3S -0.01563 0.00000 -0.00191 0.00000 -0.00771
54 4S -0.00012 0.00000 0.00019 0.00000 0.00022
55 5PX 0.00000 -0.05625 0.00000 0.00319 0.00000
56 5PY -0.00914 0.00000 -0.00557 0.00000 -0.00656
57 5PZ -0.05476 0.00000 -0.00372 0.00000 -0.00661
58 6PX 0.00000 -0.04402 0.00000 0.00233 0.00000
59 6PY -0.00455 0.00000 -0.00386 0.00000 -0.00306
60 6PZ -0.03831 0.00000 -0.00289 0.00000 -0.00374
61 7PX 0.00000 -0.00774 0.00000 0.00018 0.00000
62 7PY 0.00183 0.00000 0.00003 0.00000 -0.00003
63 7PZ -0.00573 0.00000 -0.00068 0.00000 0.00009
64 8D 0 -0.00046 0.00000 0.00017 0.00000 -0.00005
65 8D+1 0.00000 -0.00114 0.00000 0.00009 0.00000
66 8D-1 -0.00186 0.00000 -0.00014 0.00000 -0.00054
67 8D+2 0.00082 0.00000 0.00029 0.00000 0.00033
68 8D-2 0.00000 -0.00181 0.00000 0.00016 0.00000
69 9D 0 -0.00039 0.00000 0.00025 0.00000 -0.00029
70 9D+1 0.00000 -0.00236 0.00000 0.00018 0.00000
71 9D-1 -0.00068 0.00000 0.00005 0.00000 -0.00012
72 9D+2 -0.00002 0.00000 0.00024 0.00000 -0.00023
73 9D-2 0.00000 -0.00403 0.00000 0.00030 0.00000
26 27 28 29 30
26 11D+2 0.00135
27 11D-2 0.00000 0.00012
28 2 O 1S -0.00355 0.00000 1.04584
29 2S 0.00476 0.00000 -0.09133 0.22775
30 3S 0.00511 0.00000 -0.14271 0.28117 0.35572
31 4S 0.00150 0.00000 -0.02532 0.04509 0.06218
32 5PX 0.00000 0.00464 0.00000 0.00000 0.00000
33 5PY -0.00461 0.00000 -0.01777 0.04141 0.08681
34 5PZ -0.00209 0.00000 0.00856 -0.02003 -0.03924
35 6PX 0.00000 0.00363 0.00000 0.00000 0.00000
36 6PY -0.00300 0.00000 -0.00196 0.01646 0.03920
37 6PZ -0.00193 0.00000 0.00049 -0.00742 -0.01447
38 7PX 0.00000 0.00064 0.00000 0.00000 0.00000
39 7PY -0.00028 0.00000 0.00184 -0.00173 -0.00206
40 7PZ -0.00065 0.00000 -0.00092 0.00107 0.00309
41 8D 0 -0.00015 0.00000 0.00016 -0.00007 0.00019
42 8D+1 0.00000 0.00009 0.00000 0.00000 0.00000
43 8D-1 -0.00031 0.00000 0.00095 -0.00178 -0.00066
44 8D+2 -0.00036 0.00000 0.00080 -0.00164 -0.00076
45 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000
46 9D 0 -0.00022 0.00000 0.00043 -0.00047 -0.00030
47 9D+1 0.00000 0.00019 0.00000 0.00000 0.00000
48 9D-1 -0.00014 0.00000 0.00095 -0.00013 -0.00027
49 9D+2 -0.00026 0.00000 0.00110 -0.00072 -0.00088
50 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000
51 3 O 1S -0.00355 0.00000 0.00043 -0.00041 -0.00473
52 2S 0.00476 0.00000 -0.00041 0.00060 0.00928
53 3S 0.00511 0.00000 -0.00473 0.00928 0.01711
54 4S 0.00150 0.00000 -0.00241 0.00503 0.00169
55 5PX 0.00000 -0.00464 0.00000 0.00000 0.00000
56 5PY 0.00461 0.00000 0.00414 -0.01151 0.00826
57 5PZ -0.00209 0.00000 -0.00693 0.01624 0.02119
58 6PX 0.00000 -0.00363 0.00000 0.00000 0.00000
59 6PY 0.00300 0.00000 -0.00117 -0.00077 0.01176
60 6PZ -0.00193 0.00000 -0.00657 0.01477 0.01626
61 7PX 0.00000 -0.00064 0.00000 0.00000 0.00000
62 7PY 0.00028 0.00000 0.00017 0.00000 0.00037
63 7PZ -0.00065 0.00000 -0.00098 0.00232 0.00103
64 8D 0 -0.00015 0.00000 -0.00003 0.00028 0.00011
65 8D+1 0.00000 -0.00009 0.00000 0.00000 0.00000
66 8D-1 0.00031 0.00000 -0.00015 0.00021 0.00085
67 8D+2 -0.00036 0.00000 0.00003 0.00011 -0.00049
68 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000
69 9D 0 -0.00022 0.00000 0.00019 -0.00016 -0.00044
70 9D+1 0.00000 -0.00019 0.00000 0.00000 0.00000
71 9D-1 0.00014 0.00000 -0.00047 0.00087 0.00054
72 9D+2 -0.00026 0.00000 0.00120 -0.00160 -0.00193
73 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.01677
32 5PX 0.00000 0.27567
33 5PY 0.04417 0.00000 0.29590
34 5PZ -0.00749 0.00000 0.03167 0.36337
35 6PX 0.00000 0.21080 0.00000 0.00000 0.16135
36 6PY 0.02385 0.00000 0.17897 0.04496 0.00000
37 6PZ 0.00059 0.00000 0.04895 0.25365 0.00000
38 7PX 0.00000 0.02984 0.00000 0.00000 0.02307
39 7PY -0.00021 0.00000 0.00484 0.01079 0.00000
40 7PZ 0.00248 0.00000 0.01829 0.03209 0.00000
41 8D 0 0.00050 0.00000 0.00683 0.00742 0.00000
42 8D+1 0.00000 0.00633 0.00000 0.00000 0.00482
43 8D-1 0.00052 0.00000 0.00567 -0.01121 0.00000
44 8D+2 0.00073 0.00000 0.01053 -0.00010 0.00000
45 8D-2 0.00000 -0.01071 0.00000 0.00000 -0.00813
46 9D 0 0.00101 0.00000 0.01156 0.01558 0.00000
47 9D+1 0.00000 0.01315 0.00000 0.00000 0.01001
48 9D-1 -0.00088 0.00000 -0.00482 -0.00996 0.00000
49 9D+2 0.00025 0.00000 0.00722 0.00885 0.00000
50 9D-2 0.00000 -0.02199 0.00000 0.00000 -0.01675
51 3 O 1S -0.00241 0.00000 -0.00414 -0.00693 0.00000
52 2S 0.00503 0.00000 0.01151 0.01624 0.00000
53 3S 0.00169 0.00000 -0.00826 0.02119 0.00000
54 4S -0.00471 0.00000 -0.03200 -0.00902 0.00000
55 5PX 0.00000 -0.07694 0.00000 0.00000 -0.06511
56 5PY 0.03200 0.00000 0.05946 0.02586 0.00000
57 5PZ -0.00902 0.00000 -0.02586 0.02040 0.00000
58 6PX 0.00000 -0.06511 0.00000 0.00000 -0.05455
59 6PY 0.02020 0.00000 0.03001 0.02016 0.00000
60 6PZ -0.01012 0.00000 -0.03657 0.00750 0.00000
61 7PX 0.00000 -0.01870 0.00000 0.00000 -0.01491
62 7PY 0.00083 0.00000 -0.00008 -0.00450 0.00000
63 7PZ -0.00356 0.00000 -0.01419 0.00283 0.00000
64 8D 0 -0.00065 0.00000 0.00040 -0.00081 0.00000
65 8D+1 0.00000 -0.00079 0.00000 0.00000 -0.00075
66 8D-1 0.00063 0.00000 0.00036 0.00026 0.00000
67 8D+2 -0.00103 0.00000 0.00063 -0.00065 0.00000
68 8D-2 0.00000 -0.00062 0.00000 0.00000 -0.00074
69 9D 0 -0.00136 0.00000 -0.00188 -0.00776 0.00000
70 9D+1 0.00000 -0.00165 0.00000 0.00000 -0.00158
71 9D-1 -0.00077 0.00000 -0.00478 -0.00424 0.00000
72 9D+2 -0.00091 0.00000 0.00132 -0.00357 0.00000
73 9D-2 0.00000 -0.00324 0.00000 0.00000 -0.00300
36 37 38 39 40
36 6PY 0.11128
37 6PZ 0.04651 0.18070
38 7PX 0.00000 0.00000 0.00365
39 7PY 0.00370 0.00776 0.00000 0.00045
40 7PZ 0.01257 0.02458 0.00000 0.00115 0.00425
41 8D 0 0.00476 0.00559 0.00000 0.00031 0.00087
42 8D+1 0.00000 0.00000 0.00065 0.00000 0.00000
43 8D-1 0.00258 -0.00717 0.00000 -0.00019 -0.00055
44 8D+2 0.00647 0.00073 0.00000 0.00019 0.00047
45 8D-2 0.00000 0.00000 -0.00106 0.00000 0.00000
46 9D 0 0.00835 0.01171 0.00000 0.00053 0.00174
47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000
48 9D-1 -0.00362 -0.00743 0.00000 -0.00027 -0.00108
49 9D+2 0.00529 0.00654 0.00000 0.00034 0.00093
50 9D-2 0.00000 0.00000 -0.00226 0.00000 0.00000
51 3 O 1S 0.00117 -0.00657 0.00000 -0.00017 -0.00098
52 2S 0.00077 0.01477 0.00000 0.00000 0.00232
53 3S -0.01176 0.01626 0.00000 -0.00037 0.00103
54 4S -0.02020 -0.01012 0.00000 -0.00083 -0.00356
55 5PX 0.00000 0.00000 -0.01870 0.00000 0.00000
56 5PY 0.03001 0.03657 0.00000 -0.00008 0.01419
57 5PZ -0.02016 0.00750 0.00000 0.00450 0.00283
58 6PX 0.00000 0.00000 -0.01491 0.00000 0.00000
59 6PY 0.01459 0.02555 0.00000 -0.00039 0.00878
60 6PZ -0.02555 -0.00163 0.00000 0.00276 0.00005
61 7PX 0.00000 0.00000 -0.00303 0.00000 0.00000
62 7PY -0.00039 -0.00276 0.00000 -0.00029 -0.00031
63 7PZ -0.00878 0.00005 0.00000 0.00031 -0.00045
64 8D 0 0.00031 -0.00096 0.00000 0.00011 -0.00024
65 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000
66 8D-1 -0.00018 0.00033 0.00000 0.00010 0.00026
67 8D+2 0.00077 -0.00093 0.00000 0.00006 -0.00037
68 8D-2 0.00000 0.00000 -0.00050 0.00000 0.00000
69 9D 0 -0.00155 -0.00626 0.00000 0.00000 -0.00101
70 9D+1 0.00000 0.00000 -0.00070 0.00000 0.00000
71 9D-1 -0.00321 -0.00369 0.00000 -0.00007 -0.00071
72 9D+2 0.00073 -0.00286 0.00000 0.00008 -0.00043
73 9D-2 0.00000 0.00000 -0.00121 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00031
42 8D+1 0.00000 0.00015
43 8D-1 -0.00009 0.00000 0.00059
44 8D+2 0.00025 0.00000 0.00031 0.00046
45 8D-2 0.00000 -0.00026 0.00000 0.00000 0.00044
46 9D 0 0.00057 0.00000 -0.00028 0.00039 0.00000
47 9D+1 0.00000 0.00031 0.00000 0.00000 -0.00053
48 9D-1 -0.00028 0.00000 0.00027 -0.00009 0.00000
49 9D+2 0.00037 0.00000 -0.00013 0.00028 0.00000
50 9D-2 0.00000 -0.00052 0.00000 0.00000 0.00088
51 3 O 1S -0.00003 0.00000 0.00015 0.00003 0.00000
52 2S 0.00028 0.00000 -0.00021 0.00011 0.00000
53 3S 0.00011 0.00000 -0.00085 -0.00049 0.00000
54 4S -0.00065 0.00000 -0.00063 -0.00103 0.00000
55 5PX 0.00000 -0.00079 0.00000 0.00000 0.00062
56 5PY -0.00040 0.00000 0.00036 -0.00063 0.00000
57 5PZ -0.00081 0.00000 -0.00026 -0.00065 0.00000
58 6PX 0.00000 -0.00075 0.00000 0.00000 0.00074
59 6PY -0.00031 0.00000 -0.00018 -0.00077 0.00000
60 6PZ -0.00096 0.00000 -0.00033 -0.00093 0.00000
61 7PX 0.00000 -0.00033 0.00000 0.00000 0.00050
62 7PY -0.00011 0.00000 0.00010 -0.00006 0.00000
63 7PZ -0.00024 0.00000 -0.00026 -0.00037 0.00000
64 8D 0 0.00004 0.00000 0.00006 0.00009 0.00000
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00003
66 8D-1 -0.00006 0.00000 -0.00001 -0.00006 0.00000
67 8D+2 0.00009 0.00000 0.00006 0.00015 0.00000
68 8D-2 0.00000 0.00003 0.00000 0.00000 -0.00007
69 9D 0 -0.00012 0.00000 0.00027 0.00009 0.00000
70 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00005
71 9D-1 -0.00017 0.00000 0.00002 -0.00014 0.00000
72 9D+2 0.00001 0.00000 0.00021 0.00018 0.00000
73 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00007
46 47 48 49 50
46 9D 0 0.00123
47 9D+1 0.00000 0.00064
48 9D-1 -0.00065 0.00000 0.00044
49 9D+2 0.00074 0.00000 -0.00033 0.00049
50 9D-2 0.00000 -0.00107 0.00000 0.00000 0.00179
51 3 O 1S 0.00019 0.00000 0.00047 0.00120 0.00000
52 2S -0.00016 0.00000 -0.00087 -0.00160 0.00000
53 3S -0.00044 0.00000 -0.00054 -0.00193 0.00000
54 4S -0.00136 0.00000 0.00077 -0.00091 0.00000
55 5PX 0.00000 -0.00165 0.00000 0.00000 0.00324
56 5PY 0.00188 0.00000 -0.00478 -0.00132 0.00000
57 5PZ -0.00776 0.00000 0.00424 -0.00357 0.00000
58 6PX 0.00000 -0.00158 0.00000 0.00000 0.00300
59 6PY 0.00155 0.00000 -0.00321 -0.00073 0.00000
60 6PZ -0.00626 0.00000 0.00369 -0.00286 0.00000
61 7PX 0.00000 -0.00070 0.00000 0.00000 0.00121
62 7PY 0.00000 0.00000 -0.00007 -0.00008 0.00000
63 7PZ -0.00101 0.00000 0.00071 -0.00043 0.00000
64 8D 0 -0.00012 0.00000 0.00017 0.00001 0.00000
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00001
66 8D-1 -0.00027 0.00000 0.00002 -0.00021 0.00000
67 8D+2 0.00009 0.00000 0.00014 0.00018 0.00000
68 8D-2 0.00000 0.00005 0.00000 0.00000 -0.00007
69 9D 0 -0.00063 0.00000 0.00052 -0.00022 0.00000
70 9D+1 0.00000 0.00002 0.00000 0.00000 -0.00001
71 9D-1 -0.00052 0.00000 0.00029 -0.00026 0.00000
72 9D+2 -0.00022 0.00000 0.00026 -0.00002 0.00000
73 9D-2 0.00000 0.00001 0.00000 0.00000 0.00002
51 52 53 54 55
51 3 O 1S 1.04584
52 2S -0.09133 0.22775
53 3S -0.14271 0.28117 0.35572
54 4S -0.02532 0.04509 0.06218 0.01677
55 5PX 0.00000 0.00000 0.00000 0.00000 0.27567
56 5PY 0.01777 -0.04141 -0.08681 -0.04417 0.00000
57 5PZ 0.00856 -0.02003 -0.03924 -0.00749 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.21080
59 6PY 0.00196 -0.01646 -0.03920 -0.02385 0.00000
60 6PZ 0.00049 -0.00742 -0.01447 0.00059 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.02984
62 7PY -0.00184 0.00173 0.00206 0.00021 0.00000
63 7PZ -0.00092 0.00107 0.00309 0.00248 0.00000
64 8D 0 0.00016 -0.00007 0.00019 0.00050 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00633
66 8D-1 -0.00095 0.00178 0.00066 -0.00052 0.00000
67 8D+2 0.00080 -0.00164 -0.00076 0.00073 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.01071
69 9D 0 0.00043 -0.00047 -0.00030 0.00101 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.01315
71 9D-1 -0.00095 0.00013 0.00027 0.00088 0.00000
72 9D+2 0.00110 -0.00072 -0.00088 0.00025 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.02199
56 57 58 59 60
56 5PY 0.29590
57 5PZ -0.03167 0.36337
58 6PX 0.00000 0.00000 0.16135
59 6PY 0.17897 -0.04496 0.00000 0.11128
60 6PZ -0.04895 0.25365 0.00000 -0.04651 0.18070
61 7PX 0.00000 0.00000 0.02307 0.00000 0.00000
62 7PY 0.00484 -0.01079 0.00000 0.00370 -0.00776
63 7PZ -0.01829 0.03209 0.00000 -0.01257 0.02458
64 8D 0 -0.00683 0.00742 0.00000 -0.00476 0.00559
65 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000
66 8D-1 0.00567 0.01121 0.00000 0.00258 0.00717
67 8D+2 -0.01053 -0.00010 0.00000 -0.00647 0.00073
68 8D-2 0.00000 0.00000 0.00813 0.00000 0.00000
69 9D 0 -0.01156 0.01558 0.00000 -0.00835 0.01171
70 9D+1 0.00000 0.00000 0.01001 0.00000 0.00000
71 9D-1 -0.00482 0.00996 0.00000 -0.00362 0.00743
72 9D+2 -0.00722 0.00885 0.00000 -0.00529 0.00654
73 9D-2 0.00000 0.00000 0.01675 0.00000 0.00000
61 62 63 64 65
61 7PX 0.00365
62 7PY 0.00000 0.00045
63 7PZ 0.00000 -0.00115 0.00425
64 8D 0 0.00000 -0.00031 0.00087 0.00031
65 8D+1 0.00065 0.00000 0.00000 0.00000 0.00015
66 8D-1 0.00000 -0.00019 0.00055 0.00009 0.00000
67 8D+2 0.00000 -0.00019 0.00047 0.00025 0.00000
68 8D-2 0.00106 0.00000 0.00000 0.00000 0.00026
69 9D 0 0.00000 -0.00053 0.00174 0.00057 0.00000
70 9D+1 0.00134 0.00000 0.00000 0.00000 0.00031
71 9D-1 0.00000 -0.00027 0.00108 0.00028 0.00000
72 9D+2 0.00000 -0.00034 0.00093 0.00037 0.00000
73 9D-2 0.00226 0.00000 0.00000 0.00000 0.00052
66 67 68 69 70
66 8D-1 0.00059
67 8D+2 -0.00031 0.00046
68 8D-2 0.00000 0.00000 0.00044
69 9D 0 0.00028 0.00039 0.00000 0.00123
70 9D+1 0.00000 0.00000 0.00053 0.00000 0.00064
71 9D-1 0.00027 0.00009 0.00000 0.00065 0.00000
72 9D+2 0.00013 0.00028 0.00000 0.00074 0.00000
73 9D-2 0.00000 0.00000 0.00088 0.00000 0.00107
71 72 73
71 9D-1 0.00044
72 9D+2 0.00033 0.00049
73 9D-2 0.00000 0.00000 0.00179
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16877
2 2S -0.16911 2.30157
3 3S -0.00308 -0.03723 0.60247
4 4S 0.00299 -0.07527 0.35625 0.54846
5 5S 0.00000 -0.00033 -0.00370 0.05304 0.02222
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00002 0.00269 0.00082
29 2S 0.00000 0.00001 -0.00227 -0.02784 -0.00812
30 3S -0.00004 0.00106 -0.01711 -0.07928 -0.02065
31 4S 0.00000 0.00012 0.00247 -0.00783 -0.00450
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00001 -0.00053 0.01863 -0.00230 -0.00091
34 5PZ 0.00000 -0.00007 0.00336 -0.00578 -0.00112
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00026 -0.00572 0.03473 -0.01330 -0.00304
37 6PZ 0.00002 -0.00005 0.00213 -0.02061 -0.00397
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00012 0.00107 0.00142 0.00047
40 7PZ -0.00003 0.00073 -0.00326 -0.00789 -0.00145
41 8D 0 0.00000 0.00000 0.00003 -0.00001 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 -0.00007 0.00111 0.00001 -0.00001
44 8D+2 0.00000 -0.00005 0.00078 -0.00008 -0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 -0.00004 0.00013 -0.00009 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00004 -0.00117 0.00177 0.00048 -0.00003
49 9D+2 0.00003 -0.00065 0.00098 -0.00055 -0.00003
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 O 1S 0.00000 0.00000 0.00002 0.00269 0.00082
52 2S 0.00000 0.00001 -0.00227 -0.02784 -0.00812
53 3S -0.00004 0.00106 -0.01711 -0.07928 -0.02065
54 4S 0.00000 0.00012 0.00247 -0.00783 -0.00450
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00001 -0.00053 0.01863 -0.00230 -0.00091
57 5PZ 0.00000 -0.00007 0.00336 -0.00578 -0.00112
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00026 -0.00572 0.03473 -0.01330 -0.00304
60 6PZ 0.00002 -0.00005 0.00213 -0.02061 -0.00397
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00012 0.00107 0.00142 0.00047
63 7PZ -0.00003 0.00073 -0.00326 -0.00789 -0.00145
64 8D 0 0.00000 0.00000 0.00003 -0.00001 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 -0.00007 0.00111 0.00001 -0.00001
67 8D+2 0.00000 -0.00005 0.00078 -0.00008 -0.00001
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 -0.00004 0.00013 -0.00009 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00004 -0.00117 0.00177 0.00048 -0.00003
72 9D+2 0.00003 -0.00065 0.00098 -0.00055 -0.00003
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.04521
7 6PY 0.00000 2.06762
8 6PZ 0.00000 0.00000 2.09009
9 7PX -0.03727 0.00000 0.00000 0.30150
10 7PY 0.00000 -0.05375 0.00000 0.00000 0.41128
11 7PZ 0.00000 0.00000 -0.07278 0.00000 0.00000
12 8PX -0.00575 0.00000 0.00000 0.08894 0.00000
13 8PY 0.00000 -0.00256 0.00000 0.00000 0.04107
14 8PZ 0.00000 0.00000 -0.00863 0.00000 0.00000
15 9PX 0.00003 0.00000 0.00000 -0.00069 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00010
17 9PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00064
29 2S 0.00000 -0.00022 -0.00011 0.00000 0.00874
30 3S 0.00000 -0.00039 -0.00070 0.00000 -0.00210
31 4S 0.00000 0.00033 0.00003 0.00000 -0.00748
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00091
51 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
53 3S 0.00000 0.00000 0.00000 0.00001 0.00000
54 4S 0.00001 0.00000 0.00000 0.00003 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
59 6PY 0.00001 0.00000 0.00000 0.00005 0.00000
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00245
47 9D+1 0.00000 0.00129
48 9D-1 0.00000 0.00000 0.00089
49 9D+2 0.00000 0.00000 0.00000 0.00097
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00358
51 3 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
52 2S 0.00001 0.00000 0.00000 0.00009 0.00000
53 3S 0.00005 0.00000 0.00000 0.00039 0.00000
54 4S 0.00015 0.00000 0.00000 0.00017 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
56 5PY -0.00008 0.00000 0.00000 0.00010 0.00000
57 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00052
59 6PY -0.00036 0.00000 0.00000 0.00030 0.00000
60 6PZ 0.00000 0.00000 -0.00064 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00031
62 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
63 7PZ 0.00000 0.00000 -0.00018 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.00010 0.00000 0.00000 -0.00004 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 -0.00010 0.00000 0.00000
72 9D+2 -0.00004 0.00000 0.00000 -0.00001 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
51 52 53 54 55
51 3 O 1S 2.09168
52 2S -0.04113 0.45549
53 3S -0.05247 0.44550 0.71145
54 4S -0.00354 0.03499 0.09073 0.03354
55 5PX 0.00000 0.00000 0.00000 0.00000 0.55135
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.21134
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00780
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.59179
57 5PZ 0.00000 0.72674
58 6PX 0.00000 0.00000 0.32270
59 6PY 0.17942 0.00000 0.00000 0.22255
60 6PZ 0.00000 0.25429 0.00000 0.00000 0.36140
61 7PX 0.00000 0.00000 0.02634 0.00000 0.00000
62 7PY 0.00126 0.00000 0.00000 0.00422 0.00000
63 7PZ 0.00000 0.00839 0.00000 0.00000 0.02806
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 7PX 0.00731
62 7PY 0.00000 0.00091
63 7PZ 0.00000 0.00000 0.00850
64 8D 0 0.00000 0.00000 0.00000 0.00062
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 0.00000 0.00059 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 8D-1 0.00118
67 8D+2 0.00000 0.00092
68 8D-2 0.00000 0.00000 0.00088
69 9D 0 0.00000 0.00000 0.00000 0.00245
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00129
71 9D-1 0.00028 0.00000 0.00000 0.00000 0.00000
72 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00091 0.00000 0.00000
71 72 73
71 9D-1 0.00089
72 9D+2 0.00000 0.00097
73 9D-2 0.00000 0.00000 0.00358
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00011 1.00006 1.00006 0.00000
2 2S 2.00701 1.00351 1.00351 0.00000
3 3S 1.00385 0.50192 0.50192 0.00000
4 4S 0.56352 0.28176 0.28176 0.00000
5 5S -0.01385 -0.00692 -0.00692 0.00000
6 6PX 1.99524 0.99762 0.99762 0.00000
7 6PY 1.99677 0.99839 0.99839 0.00000
8 6PZ 1.99747 0.99873 0.99873 0.00000
9 7PX 0.49665 0.24833 0.24833 0.00000
10 7PY 0.64748 0.32374 0.32374 0.00000
11 7PZ 0.80886 0.40443 0.40443 0.00000
12 8PX 0.26669 0.13334 0.13334 0.00000
13 8PY -0.02969 -0.01485 -0.01485 0.00000
14 8PZ 0.23101 0.11550 0.11550 0.00000
15 9PX -0.00339 -0.00169 -0.00169 0.00000
16 9PY -0.00786 -0.00393 -0.00393 0.00000
17 9PZ -0.00843 -0.00421 -0.00421 0.00000
18 10D 0 0.08789 0.04394 0.04394 0.00000
19 10D+1 0.02096 0.01048 0.01048 0.00000
20 10D-1 0.16209 0.08105 0.08105 0.00000
21 10D+2 0.12773 0.06387 0.06387 0.00000
22 10D-2 0.13069 0.06534 0.06534 0.00000
23 11D 0 0.00489 0.00245 0.00245 0.00000
24 11D+1 -0.00485 -0.00243 -0.00243 0.00000
25 11D-1 -0.01670 -0.00835 -0.00835 0.00000
26 11D+2 -0.00209 -0.00105 -0.00105 0.00000
27 11D-2 0.01385 0.00692 0.00692 0.00000
28 2 O 1S 1.99924 0.99962 0.99962 0.00000
29 2S 0.86040 0.43020 0.43020 0.00000
30 3S 1.05478 0.52739 0.52739 0.00000
31 4S 0.13445 0.06722 0.06722 0.00000
32 5PX 0.81315 0.40658 0.40658 0.00000
33 5PY 0.89355 0.44678 0.44678 0.00000
34 5PZ 1.03658 0.51829 0.51829 0.00000
35 6PX 0.65884 0.32942 0.32942 0.00000
36 6PY 0.51663 0.25831 0.25831 0.00000
37 6PZ 0.66170 0.33085 0.33085 0.00000
38 7PX 0.04065 0.02033 0.02033 0.00000
39 7PY 0.01127 0.00564 0.00564 0.00000
40 7PZ 0.02321 0.01160 0.01160 0.00000
41 8D 0 0.00248 0.00124 0.00124 0.00000
42 8D+1 0.00139 0.00070 0.00070 0.00000
43 8D-1 0.00551 0.00276 0.00276 0.00000
44 8D+2 0.00444 0.00222 0.00222 0.00000
45 8D-2 0.00394 0.00197 0.00197 0.00000
46 9D 0 0.00856 0.00428 0.00428 0.00000
47 9D+1 0.00687 0.00344 0.00344 0.00000
48 9D-1 0.00264 0.00132 0.00132 0.00000
49 9D+2 0.00452 0.00226 0.00226 0.00000
50 9D-2 0.01723 0.00861 0.00861 0.00000
51 3 O 1S 1.99924 0.99962 0.99962 0.00000
52 2S 0.86040 0.43020 0.43020 0.00000
53 3S 1.05478 0.52739 0.52739 0.00000
54 4S 0.13445 0.06722 0.06722 0.00000
55 5PX 0.81315 0.40658 0.40658 0.00000
56 5PY 0.89355 0.44678 0.44678 0.00000
57 5PZ 1.03658 0.51829 0.51829 0.00000
58 6PX 0.65884 0.32942 0.32942 0.00000
59 6PY 0.51663 0.25831 0.25831 0.00000
60 6PZ 0.66170 0.33085 0.33085 0.00000
61 7PX 0.04065 0.02033 0.02033 0.00000
62 7PY 0.01127 0.00564 0.00564 0.00000
63 7PZ 0.02321 0.01160 0.01160 0.00000
64 8D 0 0.00248 0.00124 0.00124 0.00000
65 8D+1 0.00139 0.00070 0.00070 0.00000
66 8D-1 0.00551 0.00276 0.00276 0.00000
67 8D+2 0.00444 0.00222 0.00222 0.00000
68 8D-2 0.00394 0.00197 0.00197 0.00000
69 9D 0 0.00856 0.00428 0.00428 0.00000
70 9D+1 0.00687 0.00344 0.00344 0.00000
71 9D-1 0.00264 0.00132 0.00132 0.00000
72 9D+2 0.00452 0.00226 0.00226 0.00000
73 9D-2 0.01723 0.00861 0.00861 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 13.931437 0.272230 0.272230
2 O 0.272230 8.493662 -0.003840
3 O 0.272230 -0.003840 8.493662
Atomic-Atomic Spin Densities.
1 2 3
1 S 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000
3 O 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 S 1.524103 0.000000
2 O -0.762051 0.000000
3 O -0.762051 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 1.524103 0.000000
2 O -0.762051 0.000000
3 O -0.762051 0.000000
Electronic spatial extent (au): <R**2>= 157.2621
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.0816 Tot= 2.0816
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -20.8382 YY= -28.0558 ZZ= -23.1655
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.1816 YY= -4.0360 ZZ= 0.8544
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5089 XYY= 0.0000
XXY= 0.0000 XXZ= 0.3234 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.8224 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.0725 YYYY= -133.8407 ZZZZ= -42.9923 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -24.4108 XXZZ= -9.9128 YYZZ= -27.8993
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.075175357906D+02 E-N=-1.514858153681D+03 KE= 5.467853228558D+02
Symmetry A1 KE= 3.939105905873D+02
Symmetry A2 KE= 4.235678843747D+00
Symmetry B1 KE= 3.903241742037D+01
Symmetry B2 KE= 1.096066360044D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -92.206819 121.182657
2 (B2)--O -20.638467 29.203219
3 (A1)--O -20.638439 29.203681
4 (A1)--O -9.186387 18.705585
5 (B2)--O -6.868831 17.589874
6 (B1)--O -6.866835 17.593486
7 (A1)--O -6.864833 17.609016
8 (A1)--O -1.510480 2.790236
9 (B2)--O -1.406284 2.980541
10 (A1)--O -0.879584 2.981951
11 (B2)--O -0.702591 2.666043
12 (A1)--O -0.697074 2.098674
13 (B1)--O -0.666474 1.922723
14 (B2)--O -0.542765 2.363641
15 (A2)--O -0.518162 2.117839
16 (A1)--O -0.492972 2.383495
17 (B1)--V 0.001063 1.948249
18 (A1)--V 0.081284 0.232916
19 (A1)--V 0.083340 0.303507
20 (B2)--V 0.083670 0.212801
21 (B1)--V 0.095300 0.398872
22 (B2)--V 0.202076 0.347505
23 (A1)--V 0.211744 0.858661
24 (A1)--V 0.220002 0.369505
25 (A2)--V 0.228688 0.360536
26 (B1)--V 0.257792 0.510536
27 (B2)--V 0.261853 1.189071
28 (A1)--V 0.266531 1.204172
29 (B2)--V 0.297383 0.532787
30 (A1)--V 0.376986 0.818830
31 (B1)--V 0.394540 0.886020
32 (B2)--V 0.423496 1.052570
33 (A1)--V 0.484305 2.062986
34 (A2)--V 0.487505 0.991456
35 (A1)--V 0.594470 1.444446
36 (B2)--V 0.676287 1.728208
37 (B1)--V 0.715009 2.482570
38 (A1)--V 0.743376 2.149844
39 (B2)--V 0.821544 2.048832
40 (A1)--V 0.917760 1.931384
41 (A2)--V 0.947883 1.602947
42 (A1)--V 0.977977 1.690759
43 (B1)--V 1.007289 1.346242
44 (B1)--V 1.027321 1.802085
45 (A1)--V 1.043555 1.473416
46 (B2)--V 1.044151 1.384270
47 (A2)--V 1.070399 1.365171
48 (A1)--V 1.218938 2.728132
49 (B2)--V 1.225669 2.066471
50 (B1)--V 1.275057 2.482329
51 (B2)--V 1.291521 2.293121
52 (A2)--V 1.336284 2.831379
53 (A1)--V 1.387877 2.784527
54 (A1)--V 1.530302 4.092049
55 (B2)--V 1.550500 4.217962
56 (B1)--V 1.607889 3.661476
57 (A2)--V 1.610129 3.191927
58 (B2)--V 1.624953 4.286495
59 (A1)--V 1.740270 3.629535
60 (B2)--V 1.824387 3.752065
61 (A1)--V 1.882972 3.537125
62 (B2)--V 2.822411 5.200915
63 (A1)--V 2.964126 5.332203
64 (B1)--V 3.542411 4.803078
65 (A1)--V 3.562239 4.834159
66 (A2)--V 3.586767 4.841982
67 (B2)--V 3.594479 4.861837
68 (B1)--V 3.616807 4.936624
69 (A1)--V 3.631901 5.015695
70 (A2)--V 3.643794 4.966982
71 (B2)--V 3.692371 5.042150
72 (A1)--V 3.706705 5.494782
73 (B2)--V 3.841708 5.658208
Total kinetic energy from orbitals= 5.467853228558D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 O(17) 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
--------------------------------------------------------
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
--------------------------------------------------------
---------------------------------------------------------------------------------
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 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 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
3 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O2S1\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.4425542
6\O,1,1.44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\H
F=-547.2058766\MP2=-547.7611615\MP3=-547.7432\PUHF=-547.2058766\PMP2-0
=-547.7611615\MP4SDQ=-547.7611829\CCSD=-547.7560958\CCSD(T)=-547.78138
07\RMSD=3.770e-09\PG=C02V [C2(S1),SGV(O2)]\\@
HE THAT RISETH LATE MUST TROT ALL DAY.
-- BENJAMIN FRANKLIN
Job cpu time: 0 days 1 hours 17 minutes 38.4 seconds.
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:33:34 2019.
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